Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_APF_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-11455.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= 11457. 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 5-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=dmso) ---------------------------------------------------------------------- 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=21,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01054 SCF Done: E(RAPF) = -1794.20958638 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01681 -24.77178 -24.76140 -19.19648 -14.46513 Alpha occ. eigenvalues -- -14.39732 -14.39450 -14.38018 -14.36646 -10.30835 Alpha occ. eigenvalues -- -10.30424 -10.30110 -10.29958 -10.27895 -10.27042 Alpha occ. eigenvalues -- -10.26627 -10.26585 -10.26246 -10.25952 -10.25823 Alpha occ. eigenvalues -- -10.25289 -10.24635 -10.24602 -10.24371 -10.24326 Alpha occ. eigenvalues -- -10.23646 -10.23546 -10.23384 -10.23316 -10.23004 Alpha occ. eigenvalues -- -10.20780 -8.03321 -5.97967 -5.97597 -5.97331 Alpha occ. eigenvalues -- -1.25559 -1.25079 -1.10875 -1.06385 -1.00797 Alpha occ. eigenvalues -- -0.93556 -0.93072 -0.90188 -0.89936 -0.86679 Alpha occ. eigenvalues -- -0.84676 -0.83402 -0.82077 -0.79666 -0.78603 Alpha occ. eigenvalues -- -0.77568 -0.75953 -0.75055 -0.69271 -0.67884 Alpha occ. eigenvalues -- -0.66219 -0.64973 -0.64469 -0.64319 -0.62221 Alpha occ. eigenvalues -- -0.61106 -0.60817 -0.57791 -0.57605 -0.55867 Alpha occ. eigenvalues -- -0.55327 -0.55104 -0.53679 -0.52989 -0.51497 Alpha occ. eigenvalues -- -0.50523 -0.49390 -0.49189 -0.48465 -0.47908 Alpha occ. eigenvalues -- -0.47524 -0.47203 -0.46152 -0.45642 -0.45430 Alpha occ. eigenvalues -- -0.44808 -0.44559 -0.44386 -0.43732 -0.43598 Alpha occ. eigenvalues -- -0.42858 -0.42042 -0.41666 -0.41062 -0.39550 Alpha occ. eigenvalues -- -0.39438 -0.39032 -0.38972 -0.38159 -0.37781 Alpha occ. eigenvalues -- -0.37339 -0.36919 -0.36588 -0.35689 -0.35202 Alpha occ. eigenvalues -- -0.34801 -0.34499 -0.31370 -0.31304 -0.30235 Alpha occ. eigenvalues -- -0.29773 -0.29614 -0.29413 -0.28329 -0.27693 Alpha occ. eigenvalues -- -0.27104 -0.25325 -0.24335 Alpha virt. eigenvalues -- -0.06787 -0.03627 -0.02335 -0.01802 -0.00347 Alpha virt. eigenvalues -- 0.00756 0.01223 0.02985 0.03136 0.05275 Alpha virt. eigenvalues -- 0.08158 0.08908 0.09977 0.10370 0.10796 Alpha virt. eigenvalues -- 0.12131 0.12746 0.13552 0.13689 0.14377 Alpha virt. eigenvalues -- 0.15186 0.15307 0.15625 0.16128 0.17080 Alpha virt. eigenvalues -- 0.17192 0.17381 0.17750 0.18142 0.18361 Alpha virt. eigenvalues -- 0.18710 0.19629 0.19898 0.20634 0.21449 Alpha virt. eigenvalues -- 0.22441 0.22826 0.23212 0.23717 0.24765 Alpha virt. eigenvalues -- 0.25039 0.25815 0.26563 0.26889 0.27920 Alpha virt. eigenvalues -- 0.28716 0.30091 0.30267 0.30923 0.31695 Alpha virt. eigenvalues -- 0.32735 0.33203 0.34032 0.34927 0.36520 Alpha virt. eigenvalues -- 0.37256 0.38872 0.39220 0.39907 0.40406 Alpha virt. eigenvalues -- 0.43259 0.43679 0.44727 0.46891 0.47939 Alpha virt. eigenvalues -- 0.48888 0.49475 0.50214 0.50736 0.51420 Alpha virt. eigenvalues -- 0.51847 0.52950 0.53312 0.53505 0.54068 Alpha virt. eigenvalues -- 0.54105 0.54878 0.55276 0.55855 0.56364 Alpha virt. eigenvalues -- 0.56789 0.57333 0.57658 0.58290 0.58450 Alpha virt. eigenvalues -- 0.58759 0.58928 0.59271 0.59903 0.59990 Alpha virt. eigenvalues -- 0.60193 0.60928 0.61250 0.62041 0.62472 Alpha virt. eigenvalues -- 0.63566 0.63861 0.64999 0.65504 0.65696 Alpha virt. eigenvalues -- 0.65880 0.66293 0.66757 0.67718 0.68653 Alpha virt. eigenvalues -- 0.70027 0.70301 0.70916 0.71914 0.72542 Alpha virt. eigenvalues -- 0.72698 0.73962 0.74417 0.75328 0.76729 Alpha virt. eigenvalues -- 0.77104 0.77730 0.78249 0.78633 0.78920 Alpha virt. eigenvalues -- 0.79525 0.79834 0.79956 0.80562 0.81591 Alpha virt. eigenvalues -- 0.82143 0.82358 0.82628 0.83066 0.84081 Alpha virt. eigenvalues -- 0.84184 0.84532 0.85067 0.85698 0.86434 Alpha virt. eigenvalues -- 0.86980 0.87254 0.88005 0.88300 0.88634 Alpha virt. eigenvalues -- 0.89242 0.89548 0.90358 0.90901 0.91892 Alpha virt. eigenvalues -- 0.92560 0.92713 0.93857 0.94259 0.94695 Alpha virt. eigenvalues -- 0.95578 0.96492 0.96696 0.97956 0.98719 Alpha virt. eigenvalues -- 1.00038 1.00716 1.01891 1.02137 1.02352 Alpha virt. eigenvalues -- 1.03438 1.05064 1.07029 1.08480 1.09977 Alpha virt. eigenvalues -- 1.10706 1.10903 1.11439 1.11939 1.13081 Alpha virt. eigenvalues -- 1.13854 1.14879 1.16548 1.17136 1.17954 Alpha virt. eigenvalues -- 1.18795 1.19861 1.20442 1.20957 1.22028 Alpha virt. eigenvalues -- 1.22670 1.23552 1.24824 1.26744 1.27429 Alpha virt. eigenvalues -- 1.28230 1.28984 1.29213 1.30792 1.31021 Alpha virt. eigenvalues -- 1.33076 1.33129 1.34606 1.34976 1.35814 Alpha virt. eigenvalues -- 1.36474 1.36760 1.37044 1.37584 1.37828 Alpha virt. eigenvalues -- 1.38469 1.39244 1.40333 1.40898 1.42165 Alpha virt. eigenvalues -- 1.43061 1.43156 1.44199 1.45723 1.46988 Alpha virt. eigenvalues -- 1.47221 1.48512 1.49408 1.50035 1.50228 Alpha virt. eigenvalues -- 1.51083 1.51855 1.52247 1.53835 1.54073 Alpha virt. eigenvalues -- 1.55271 1.57100 1.59397 1.60748 1.62633 Alpha virt. eigenvalues -- 1.63724 1.66312 1.67009 1.68171 1.69370 Alpha virt. eigenvalues -- 1.70184 1.73650 1.74843 1.75048 1.76005 Alpha virt. eigenvalues -- 1.76913 1.77237 1.78061 1.79019 1.79765 Alpha virt. eigenvalues -- 1.80132 1.80421 1.81688 1.81955 1.83035 Alpha virt. eigenvalues -- 1.83215 1.84159 1.85249 1.86120 1.86790 Alpha virt. eigenvalues -- 1.87380 1.88512 1.88777 1.89729 1.90731 Alpha virt. eigenvalues -- 1.91729 1.92115 1.92618 1.93220 1.93546 Alpha virt. eigenvalues -- 1.94233 1.94303 1.94826 1.95395 1.96264 Alpha virt. eigenvalues -- 1.96433 1.96935 1.97358 1.98237 1.98670 Alpha virt. eigenvalues -- 2.00533 2.00936 2.02344 2.03221 2.04811 Alpha virt. eigenvalues -- 2.05294 2.06365 2.06714 2.07258 2.07999 Alpha virt. eigenvalues -- 2.09496 2.10057 2.10511 2.11404 2.11571 Alpha virt. eigenvalues -- 2.12003 2.13595 2.14457 2.15479 2.15823 Alpha virt. eigenvalues -- 2.16782 2.18180 2.20921 2.22368 2.22732 Alpha virt. eigenvalues -- 2.23306 2.24282 2.25076 2.26658 2.26738 Alpha virt. eigenvalues -- 2.27590 2.28190 2.28859 2.29475 2.30197 Alpha virt. eigenvalues -- 2.30754 2.31928 2.32422 2.32937 2.33623 Alpha virt. eigenvalues -- 2.34883 2.35196 2.36186 2.36574 2.37360 Alpha virt. eigenvalues -- 2.39372 2.39681 2.40342 2.40441 2.41217 Alpha virt. eigenvalues -- 2.41597 2.43311 2.44464 2.44897 2.45935 Alpha virt. eigenvalues -- 2.47692 2.48825 2.49220 2.49898 2.50325 Alpha virt. eigenvalues -- 2.50908 2.51585 2.52190 2.53428 2.54189 Alpha virt. eigenvalues -- 2.55854 2.56939 2.57523 2.57911 2.58830 Alpha virt. eigenvalues -- 2.59167 2.60017 2.61464 2.62388 2.62957 Alpha virt. eigenvalues -- 2.63500 2.64600 2.65342 2.65677 2.65964 Alpha virt. eigenvalues -- 2.66438 2.68973 2.69159 2.70367 2.70679 Alpha virt. eigenvalues -- 2.72023 2.73415 2.74824 2.75688 2.75942 Alpha virt. eigenvalues -- 2.77762 2.78358 2.80121 2.81674 2.82395 Alpha virt. eigenvalues -- 2.83301 2.83491 2.84974 2.86918 2.88507 Alpha virt. eigenvalues -- 2.89780 2.91248 2.91924 2.93403 2.94724 Alpha virt. eigenvalues -- 2.96349 2.97486 3.02425 3.04274 3.05679 Alpha virt. eigenvalues -- 3.06312 3.07259 3.08508 3.09212 3.13345 Alpha virt. eigenvalues -- 3.14719 3.17855 3.18243 3.19823 3.21778 Alpha virt. eigenvalues -- 3.23817 3.25814 3.26838 3.30041 3.33842 Alpha virt. eigenvalues -- 3.36564 3.37097 3.39109 3.40210 3.46530 Alpha virt. eigenvalues -- 3.47847 3.48524 3.49063 3.50114 3.52048 Alpha virt. eigenvalues -- 3.53259 3.57504 3.59092 3.77831 3.79732 Alpha virt. eigenvalues -- 3.84257 3.96696 4.03998 4.06346 4.06674 Alpha virt. eigenvalues -- 4.10456 4.11831 4.13843 4.15776 4.16170 Alpha virt. eigenvalues -- 4.19174 4.23371 4.25513 4.27733 4.31742 Alpha virt. eigenvalues -- 4.34228 4.38649 4.41325 4.43335 4.44825 Alpha virt. eigenvalues -- 4.46114 4.48189 4.53973 4.64431 4.65113 Alpha virt. eigenvalues -- 4.69101 4.76556 4.87423 4.91694 5.32293 Alpha virt. eigenvalues -- 5.76487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.280431 -0.000065 0.000000 -0.000414 -0.000012 -0.000003 2 F -0.000065 9.099200 0.000000 0.000018 -0.000025 -0.000001 3 F 0.000000 0.000000 9.090725 0.000000 -0.000000 -0.000000 4 O -0.000414 0.000018 0.000000 8.236720 -0.002624 0.002991 5 N -0.000012 -0.000025 -0.000000 -0.002624 6.728064 0.289099 6 N -0.000003 -0.000001 -0.000000 0.002991 0.289099 6.797212 7 N -0.000000 -0.000000 0.000000 -0.000062 -0.076215 -0.068193 8 N -0.081191 -0.000000 0.000000 -0.015521 -0.000028 -0.000033 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000335 -0.117845 0.468475 11 C 0.000000 0.000004 -0.000001 0.000821 0.380090 -0.106577 12 C 0.001334 -0.006618 0.000000 -0.059973 0.239156 -0.054552 13 C 0.001426 0.001777 -0.000032 0.230306 -0.051812 -0.002371 14 C -0.058196 -0.007307 0.000000 -0.048127 0.003983 -0.000012 15 C 0.000651 -0.000108 -0.000000 -0.005998 -0.000093 0.000000 16 C 0.309683 0.000263 -0.000000 -0.010333 0.000047 -0.000047 17 C 0.314363 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084334 0.000000 0.000000 0.000492 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003267 0.000000 0.000000 0.000083 -0.000000 -0.000004 21 C 0.000243 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000056 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000217 -0.060836 0.003602 -0.050954 -0.003833 0.000047 27 C 0.000003 0.002906 -0.038338 -0.008816 0.000855 0.000018 28 C 0.000000 -0.000060 0.286554 0.000759 -0.000011 0.000001 29 C 0.000000 0.002964 -0.043376 -0.000007 0.000011 0.000000 30 C -0.000001 -0.042651 0.003358 -0.000061 -0.000005 0.000000 31 C -0.000025 0.280286 0.000108 0.003010 -0.000938 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005402 -0.047847 33 H -0.000000 -0.000079 -0.000000 0.000027 -0.041591 0.003082 34 H 0.000993 0.000002 0.000000 0.284464 -0.000763 0.003051 35 H -0.002002 0.015900 -0.000000 0.003452 0.000000 -0.000002 36 H -0.027969 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000056 -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 0.000109 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000758 0.015811 -0.000030 0.000005 42 H -0.000000 -0.000018 -0.000949 0.000000 0.000000 -0.000000 43 H 0.000000 0.000042 -0.000018 0.000000 0.000000 0.000000 44 H 0.000118 0.014578 -0.000000 0.003259 -0.032206 0.002856 45 H -0.001005 0.000122 -0.000000 -0.002021 -0.034560 0.005242 46 H 0.000113 -0.000005 0.000000 0.011880 -0.000002 -0.000000 47 H 0.002563 -0.000002 0.000000 0.000161 0.000001 -0.000000 48 H -0.000238 0.000055 -0.000000 0.000042 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081191 -0.000000 -0.000000 0.000000 0.001334 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006618 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000062 -0.015521 0.000000 0.000335 0.000821 -0.059973 5 N -0.076215 -0.000028 -0.000000 -0.117845 0.380090 0.239156 6 N -0.068193 -0.000033 -0.000000 0.468475 -0.106577 -0.054552 7 N 6.770910 0.000000 0.000000 0.452967 0.506566 0.005896 8 N 0.000000 6.966145 -0.000000 0.000001 -0.000003 -0.005385 9 N 0.000000 -0.000000 6.744876 -0.000000 -0.000000 0.000000 10 C 0.452967 0.000001 -0.000000 4.722593 -0.127342 0.008848 11 C 0.506566 -0.000003 -0.000000 -0.127342 4.709935 -0.037706 12 C 0.005896 -0.005385 0.000000 0.008848 -0.037706 5.090468 13 C 0.000007 -0.002949 0.000000 0.000244 -0.003968 0.333114 14 C 0.000000 -0.061371 0.000000 0.000006 0.000116 -0.070479 15 C 0.000000 -0.004901 -0.000000 -0.000000 -0.000000 0.005180 16 C -0.000000 0.402670 0.000000 0.000001 -0.000010 -0.008166 17 C 0.000000 -0.102821 -0.000000 0.000000 0.000000 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-0.000033 35 H 0.000003 0.000761 0.000184 0.004761 -0.003128 -0.003413 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 0.000073 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000047 0.000003 -0.000010 42 H -0.004849 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510243 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517493 -0.019741 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019741 0.513252 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542546 -0.026480 -0.025337 47 H -0.000000 -0.000001 -0.000003 -0.026480 0.545520 -0.025633 48 H -0.000001 -0.000006 -0.000003 -0.025337 -0.025633 0.542611 Mulliken charges: 1 1 S 0.340422 2 F -0.300326 3 F -0.300876 4 O -0.589687 5 N -0.284117 6 N -0.292423 7 N -0.520724 8 N -0.527156 9 N -0.538611 10 C 0.182040 11 C 0.273680 12 C -0.117504 13 C 0.239992 14 C -0.168621 15 C -0.378584 16 C 0.058596 17 C -0.394837 18 C 0.266520 19 C 0.283690 20 C 0.061620 21 C -0.155949 22 C -0.116233 23 C 0.039730 24 C -0.112758 25 C -0.145900 26 C -0.043958 27 C -0.188580 28 C 0.356094 29 C -0.188573 30 C -0.181765 31 C 0.331259 32 H 0.162731 33 H 0.188813 34 H 0.351242 35 H 0.170959 36 H 0.208966 37 H 0.163707 38 H 0.175107 39 H 0.174202 40 H 0.168903 41 H 0.176674 42 H 0.172125 43 H 0.175340 44 H 0.183507 45 H 0.183618 46 H 0.153749 47 H 0.151421 48 H 0.152476 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340422 2 F -0.300326 3 F -0.300876 4 O -0.238445 5 N -0.284117 6 N -0.292423 7 N -0.520724 8 N -0.527156 9 N -0.538611 10 C 0.344771 11 C 0.462493 12 C 0.249622 13 C 0.239992 14 C 0.002338 15 C 0.079062 16 C 0.058596 17 C -0.185871 18 C 0.266520 19 C 0.283690 20 C 0.061620 21 C 0.007758 22 C 0.058874 23 C 0.039730 24 C 0.061444 25 C 0.023002 26 C -0.043958 27 C -0.011907 28 C 0.356094 29 C -0.016448 30 C -0.006425 31 C 0.331259 Electronic spatial extent (au): = 99931.7008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0910 Y= 0.9609 Z= -3.2968 Tot= 11.6105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4886 YY= -188.3474 ZZ= -231.1939 XY= -90.7609 XZ= -84.5257 YZ= -7.2264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5214 YY= 17.6625 ZZ= -25.1839 XY= -90.7609 XZ= -84.5257 YZ= -7.2264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.7470 YYY= -4965.8179 ZZZ= -3862.8048 XYY= -944.5213 XXY= -1657.1907 XXZ= -1195.9649 XZZ= -946.5798 YZZ= -1539.7125 YYZ= -1189.3577 XYZ= -528.0565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4045.9842 YYYY= -91361.4054 ZZZZ= -58251.5884 XXXY= -2150.1407 XXXZ= -2766.3423 YYYX= -11079.2300 YYYZ= -26843.3457 ZZZX= -11873.1184 ZZZY= -23609.0558 XXYY= -15931.5940 XXZZ= -10721.4006 YYZZ= -21403.1525 XXYZ= -8350.4676 YYXZ= -4722.3956 ZZXY= -5102.1939 N-N= 3.119521604711D+03 E-N=-1.043898804639D+04 KE= 1.781270149402D+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 0.001057639 -0.000631721 0.000621674 2 9 0.001593757 -0.000508489 -0.000747205 3 9 0.003026903 -0.000918286 -0.001604285 4 8 0.003550318 0.000160589 0.000831350 5 7 0.001224512 0.001988677 -0.002065840 6 7 0.000810560 0.001459858 -0.001348341 7 7 0.002786988 0.000082985 0.001304000 8 7 0.002342611 0.000105758 -0.000651938 9 7 0.001211103 -0.000650799 0.001021362 10 6 0.002855886 0.000114412 0.001943174 11 6 -0.005405308 -0.002741834 -0.000431832 12 6 -0.002900612 -0.000983492 -0.000230175 13 6 -0.002373769 0.000671547 -0.000972356 14 6 -0.000064031 0.000513180 0.000080573 15 6 0.000252590 0.000205830 -0.000152834 16 6 -0.001951633 0.000512487 0.000368735 17 6 -0.000237379 0.000027972 -0.000185748 18 6 -0.000443289 0.000319328 -0.000113826 19 6 -0.001855541 0.001070759 -0.001741650 20 6 -0.000478408 0.000058614 -0.000362325 21 6 -0.000853522 0.000578020 0.000995149 22 6 -0.000215030 -0.000057926 0.001597620 23 6 -0.000184803 0.000098276 -0.000080336 24 6 0.001712923 -0.000619579 -0.000867889 25 6 0.000604310 -0.000109499 -0.000338763 26 6 -0.000158125 0.000243893 0.000535861 27 6 0.000614876 0.000199040 -0.000388051 28 6 -0.003597660 0.001019838 0.002092835 29 6 0.000518247 -0.000118658 -0.000373836 30 6 -0.000187261 0.000044173 0.000024385 31 6 -0.001259987 0.000423335 0.000601424 32 1 0.000394576 0.000025232 0.000276812 33 1 -0.000331007 -0.000100921 0.000388475 34 1 -0.001728459 -0.001639765 0.000670116 35 1 0.000399652 -0.000392369 0.000187101 36 1 -0.000417931 0.000189381 0.000088444 37 1 0.000231711 -0.000376863 0.000169013 38 1 -0.000584510 0.000249483 -0.000144880 39 1 -0.000138594 0.000032471 -0.000495001 40 1 0.000380862 -0.000320627 0.000073926 41 1 -0.000010760 -0.000255699 -0.000467140 42 1 -0.000386928 0.000165344 -0.000073271 43 1 0.000231339 -0.000013402 -0.000220839 44 1 0.000538231 -0.000232840 0.000543500 45 1 -0.000494120 0.000224662 -0.000391311 46 1 -0.000026391 -0.000444201 0.000066704 47 1 0.000204761 0.000380784 0.000027461 48 1 -0.000259291 -0.000048954 -0.000060023 ------------------------------------------------------------------- Cartesian Forces: Max 0.005405308 RMS 0.001129765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004774637 RMS 0.000730045 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=-8.29609174D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05550940 RMS(Int)= 0.00063316 Iteration 2 RMS(Cart)= 0.00108896 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00056 0.00000 -0.00182 -0.00182 3.28812 R2 3.24315 -0.00091 0.00000 -0.00283 -0.00283 3.24032 R3 2.56382 -0.00182 0.00000 -0.00339 -0.00339 2.56043 R4 2.53228 0.00353 0.00000 0.00617 0.00617 2.53844 R5 2.64509 0.00258 0.00000 0.00564 0.00564 2.65073 R6 1.84082 0.00147 0.00000 0.00279 0.00279 1.84361 R7 2.55084 0.00181 0.00000 0.00296 0.00296 2.55380 R8 2.54926 -0.00293 0.00000 -0.00552 -0.00552 2.54373 R9 2.72490 0.00243 0.00000 0.00617 0.00617 2.73108 R10 2.49683 0.00034 0.00000 0.00061 0.00061 2.49744 R11 2.56605 0.00025 0.00000 0.00081 0.00081 2.56686 R12 2.49086 0.00477 0.00000 0.00779 0.00779 2.49865 R13 2.46268 0.00090 0.00000 0.00142 0.00143 2.46410 R14 2.60429 0.00048 0.00000 0.00106 0.00106 2.60534 R15 2.19673 0.00171 0.00000 0.00135 0.00135 2.19809 R16 2.04355 0.00048 0.00000 0.00134 0.00134 2.04490 R17 2.04342 -0.00015 0.00000 -0.00041 -0.00041 2.04302 R18 2.93810 -0.00013 0.00000 -0.00047 -0.00047 2.93763 R19 2.06374 -0.00069 0.00000 -0.00200 -0.00200 2.06175 R20 2.06327 -0.00036 0.00000 -0.00103 -0.00103 2.06224 R21 2.96117 -0.00095 0.00000 -0.00360 -0.00360 2.95757 R22 2.88145 0.00070 0.00000 0.00233 0.00233 2.88378 R23 2.89930 -0.00001 0.00000 -0.00002 -0.00002 2.89928 R24 2.84190 -0.00020 0.00000 -0.00061 -0.00061 2.84128 R25 2.06775 -0.00058 0.00000 -0.00169 -0.00169 2.06606 R26 2.06373 0.00023 0.00000 0.00067 0.00067 2.06440 R27 2.06620 -0.00038 0.00000 -0.00109 -0.00109 2.06511 R28 2.06504 0.00005 0.00000 0.00013 0.00013 2.06517 R29 2.59217 0.00028 0.00000 0.00053 0.00053 2.59270 R30 2.04152 0.00025 0.00000 0.00070 0.00070 2.04222 R31 2.77717 -0.00020 0.00000 -0.00055 -0.00055 2.77662 R32 2.70264 -0.00105 0.00000 -0.00255 -0.00255 2.70008 R33 2.64943 0.00117 0.00000 0.00257 0.00257 2.65200 R34 2.64825 0.00138 0.00000 0.00303 0.00303 2.65129 R35 2.61752 -0.00019 0.00000 -0.00038 -0.00038 2.61713 R36 2.05135 -0.00028 0.00000 -0.00079 -0.00079 2.05057 R37 2.64930 0.00117 0.00000 0.00259 0.00259 2.65189 R38 2.05005 -0.00005 0.00000 -0.00015 -0.00015 2.04991 R39 2.64748 0.00097 0.00000 0.00213 0.00214 2.64962 R40 2.61949 -0.00033 0.00000 -0.00069 -0.00069 2.61880 R41 2.05012 0.00005 0.00000 0.00015 0.00015 2.05026 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00070 0.00000 0.00153 0.00153 2.63870 R44 2.63889 0.00010 0.00000 0.00025 0.00025 2.63914 R45 2.62125 -0.00012 0.00000 -0.00026 -0.00026 2.62099 R46 2.04616 -0.00006 0.00000 -0.00017 -0.00017 2.04600 R47 2.62090 -0.00011 0.00000 -0.00027 -0.00027 2.62063 R48 2.62902 -0.00015 0.00000 -0.00035 -0.00035 2.62867 R49 2.04878 0.00008 0.00000 0.00022 0.00022 2.04900 R50 2.61794 0.00030 0.00000 0.00062 0.00062 2.61856 R51 2.04952 -0.00009 0.00000 -0.00026 -0.00026 2.04925 A1 1.56245 0.00031 0.00000 0.00072 0.00073 1.56318 A2 1.86617 -0.00159 0.00000 -0.00988 -0.00988 1.85629 A3 1.91329 -0.00054 0.00000 -0.00300 -0.00301 1.91028 A4 2.10048 0.00181 0.00000 0.00764 0.00765 2.10812 A5 2.26858 -0.00127 0.00000 -0.00463 -0.00463 2.26395 A6 1.78406 0.00239 0.00000 0.00895 0.00895 1.79301 A7 1.78362 0.00099 0.00000 0.00579 0.00579 1.78941 A8 1.96268 -0.00109 0.00000 -0.00385 -0.00384 1.95884 A9 2.01459 -0.00247 0.00000 -0.01021 -0.01020 2.00438 A10 2.11988 0.00122 0.00000 0.00498 0.00498 2.12487 A11 2.14869 0.00126 0.00000 0.00523 0.00523 2.15392 A12 1.92920 -0.00036 0.00000 -0.00151 -0.00152 1.92768 A13 2.14614 -0.00023 0.00000 -0.00180 -0.00180 2.14434 A14 2.20783 0.00059 0.00000 0.00329 0.00329 2.21112 A15 1.96903 -0.00101 0.00000 -0.00417 -0.00417 1.96485 A16 1.90734 -0.00014 0.00000 -0.00398 -0.00398 1.90336 A17 1.85098 0.00079 0.00000 0.00728 0.00729 1.85827 A18 1.92429 0.00068 0.00000 0.00272 0.00270 1.92700 A19 1.91268 0.00007 0.00000 0.00145 0.00145 1.91413 A20 1.89705 -0.00039 0.00000 -0.00321 -0.00321 1.89384 A21 1.92286 0.00008 0.00000 -0.00319 -0.00324 1.91961 A22 1.92479 -0.00078 0.00000 -0.00829 -0.00834 1.91645 A23 1.86721 0.00054 0.00000 0.00792 0.00794 1.87516 A24 1.91051 -0.00019 0.00000 -0.00422 -0.00425 1.90625 A25 1.91273 -0.00034 0.00000 0.00077 0.00078 1.91351 A26 1.92542 0.00071 0.00000 0.00731 0.00732 1.93275 A27 1.94337 0.00054 0.00000 0.00117 0.00115 1.94452 A28 1.93001 -0.00150 0.00000 -0.01169 -0.01168 1.91833 A29 1.88430 0.00047 0.00000 0.00567 0.00567 1.88997 A30 1.91188 0.00062 0.00000 0.00106 0.00104 1.91293 A31 1.90423 -0.00046 0.00000 0.00061 0.00059 1.90483 A32 1.88889 0.00034 0.00000 0.00346 0.00347 1.89236 A33 1.91977 0.00046 0.00000 0.00379 0.00378 1.92356 A34 1.93030 -0.00047 0.00000 -0.00418 -0.00418 1.92612 A35 1.93003 0.00011 0.00000 0.00108 0.00107 1.93110 A36 1.89840 -0.00009 0.00000 -0.00127 -0.00127 1.89714 A37 1.89357 -0.00002 0.00000 0.00236 0.00235 1.89591 A38 1.89092 -0.00001 0.00000 -0.00177 -0.00177 1.88915 A39 1.98123 0.00041 0.00000 0.00184 0.00183 1.98306 A40 2.13488 0.00112 0.00000 0.00448 0.00445 2.13933 A41 2.16682 -0.00152 0.00000 -0.00606 -0.00608 2.16074 A42 1.92858 -0.00018 0.00000 -0.00104 -0.00105 1.92753 A43 2.10936 -0.00030 0.00000 -0.00182 -0.00183 2.10753 A44 2.24486 0.00048 0.00000 0.00299 0.00299 2.24785 A45 1.98976 0.00054 0.00000 0.00233 0.00233 1.99208 A46 2.08812 -0.00022 0.00000 -0.00095 -0.00095 2.08717 A47 2.20517 -0.00032 0.00000 -0.00133 -0.00133 2.20384 A48 2.11742 -0.00040 0.00000 -0.00166 -0.00167 2.11575 A49 2.09288 -0.00012 0.00000 -0.00054 -0.00055 2.09233 A50 2.07288 0.00053 0.00000 0.00222 0.00222 2.07510 A51 2.10968 -0.00033 0.00000 -0.00130 -0.00130 2.10839 A52 2.09592 0.00050 0.00000 0.00276 0.00275 2.09867 A53 2.07737 -0.00017 0.00000 -0.00139 -0.00139 2.07597 A54 2.09280 -0.00059 0.00000 -0.00245 -0.00245 2.09035 A55 2.10224 -0.00037 0.00000 -0.00289 -0.00289 2.09935 A56 2.08810 0.00096 0.00000 0.00535 0.00535 2.09345 A57 2.09549 -0.00043 0.00000 -0.00180 -0.00181 2.09369 A58 2.09905 -0.00082 0.00000 -0.00336 -0.00336 2.09569 A59 2.08864 0.00125 0.00000 0.00516 0.00516 2.09380 A60 2.09396 -0.00090 0.00000 -0.00391 -0.00391 2.09006 A61 2.08830 0.00097 0.00000 0.00517 0.00517 2.09347 A62 2.10092 -0.00007 0.00000 -0.00127 -0.00127 2.09965 A63 2.10833 0.00004 0.00000 0.00029 0.00029 2.10862 A64 2.07924 0.00048 0.00000 0.00298 0.00298 2.08222 A65 2.09559 -0.00052 0.00000 -0.00328 -0.00328 2.09232 A66 2.09785 0.00086 0.00000 0.00338 0.00338 2.10123 A67 2.14187 -0.00026 0.00000 -0.00108 -0.00109 2.14078 A68 2.04331 -0.00061 0.00000 -0.00226 -0.00225 2.04105 A69 2.09565 0.00003 0.00000 0.00021 0.00021 2.09585 A70 2.08370 0.00038 0.00000 0.00237 0.00236 2.08605 A71 2.10382 -0.00041 0.00000 -0.00253 -0.00254 2.10128 A72 2.07330 -0.00060 0.00000 -0.00235 -0.00235 2.07095 A73 2.07598 0.00013 0.00000 0.00055 0.00055 2.07653 A74 2.13390 0.00047 0.00000 0.00180 0.00180 2.13570 A75 2.06467 -0.00034 0.00000 -0.00167 -0.00167 2.06301 A76 2.09623 0.00060 0.00000 0.00349 0.00349 2.09971 A77 2.12229 -0.00026 0.00000 -0.00182 -0.00182 2.12047 A78 2.08201 0.00008 0.00000 0.00033 0.00033 2.08234 A79 2.12203 -0.00035 0.00000 -0.00210 -0.00210 2.11993 A80 2.07914 0.00027 0.00000 0.00177 0.00177 2.08092 A81 2.08501 -0.00045 0.00000 -0.00185 -0.00185 2.08316 A82 2.05134 0.00008 0.00000 0.00026 0.00026 2.05160 A83 2.14683 0.00037 0.00000 0.00158 0.00158 2.14842 A84 3.13970 0.00012 0.00000 0.00661 0.00661 3.14632 A85 3.14462 -0.00015 0.00000 -0.00821 -0.00821 3.13641 D1 -0.00051 -0.00003 0.00000 -0.00303 -0.00304 -0.00355 D2 3.11788 0.00011 0.00000 0.00893 0.00898 3.12686 D3 0.00734 0.00003 0.00000 0.00199 0.00200 0.00934 D4 -3.10684 -0.00008 0.00000 -0.00261 -0.00260 -3.10944 D5 1.18463 0.00084 0.00000 0.05379 0.05380 1.23843 D6 -0.92626 0.00153 0.00000 0.06652 0.06650 -0.85976 D7 -3.02059 0.00079 0.00000 0.05761 0.05762 -2.96297 D8 0.00424 -0.00001 0.00000 -0.00062 -0.00062 0.00361 D9 3.10604 -0.00004 0.00000 -0.00049 -0.00049 3.10555 D10 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-0.00162 -0.00162 0.01090 D29 3.13718 0.00004 0.00000 0.00122 0.00122 3.13840 D30 0.87210 0.00094 0.00000 0.06338 0.06338 0.93548 D31 2.99152 -0.00010 0.00000 0.04832 0.04832 3.03983 D32 -1.17788 0.00044 0.00000 0.05515 0.05515 -1.12272 D33 3.00990 0.00055 0.00000 0.05728 0.05727 3.06718 D34 -1.15386 -0.00049 0.00000 0.04221 0.04221 -1.11165 D35 0.95993 0.00005 0.00000 0.04905 0.04905 1.00898 D36 -1.18590 0.00053 0.00000 0.05590 0.05590 -1.12999 D37 0.93352 -0.00051 0.00000 0.04084 0.04084 0.97436 D38 3.04731 0.00003 0.00000 0.04768 0.04768 3.09499 D39 -1.03546 -0.00046 0.00000 -0.02097 -0.02095 -1.05641 D40 1.09441 -0.00035 0.00000 -0.02695 -0.02692 1.06749 D41 -3.12537 -0.00051 0.00000 -0.02602 -0.02600 3.13181 D42 3.12948 0.00007 0.00000 -0.00897 -0.00899 3.12049 D43 -1.02384 0.00018 0.00000 -0.01495 -0.01495 -1.03880 D44 1.03957 0.00002 0.00000 -0.01401 -0.01404 1.02553 D45 1.02339 0.00017 0.00000 -0.01183 -0.01184 1.01155 D46 -3.12993 0.00028 0.00000 -0.01780 -0.01780 3.13546 D47 -1.06652 0.00012 0.00000 -0.01687 -0.01688 -1.08340 D48 -0.02646 0.00001 0.00000 0.02586 0.02588 -0.00059 D49 3.13485 -0.00003 0.00000 0.02328 0.02329 -3.12504 D50 2.05804 0.00022 0.00000 0.02706 0.02706 2.08510 D51 -1.06383 0.00019 0.00000 0.02448 0.02448 -1.03935 D52 -2.12039 0.00022 0.00000 0.02695 0.02693 -2.09346 D53 1.04093 0.00018 0.00000 0.02436 0.02435 1.06527 D54 0.99931 -0.00040 0.00000 0.00121 0.00121 1.00053 D55 3.09667 -0.00051 0.00000 -0.00060 -0.00061 3.09606 D56 -1.09185 -0.00075 0.00000 -0.00483 -0.00484 -1.09669 D57 -1.14101 0.00071 0.00000 0.01449 0.01450 -1.12651 D58 0.95634 0.00060 0.00000 0.01268 0.01269 0.96903 D59 3.05101 0.00036 0.00000 0.00845 0.00846 3.05946 D60 3.07737 0.00021 0.00000 0.00932 0.00933 3.08669 D61 -1.10847 0.00011 0.00000 0.00751 0.00751 -1.10096 D62 0.98620 -0.00013 0.00000 0.00328 0.00328 0.98947 D63 2.35453 0.00009 0.00000 0.02670 0.02669 2.38122 D64 -0.81278 0.00028 0.00000 0.04008 0.04007 -0.77271 D65 -1.78041 0.00019 0.00000 0.02108 0.02109 -1.75932 D66 1.33547 0.00037 0.00000 0.03446 0.03447 1.36994 D67 0.29392 0.00018 0.00000 0.02445 0.02445 0.31838 D68 -2.87338 0.00036 0.00000 0.03783 0.03783 -2.83555 D69 -0.01264 -0.00002 0.00000 -0.00071 -0.00071 -0.01335 D70 -3.13596 -0.00007 0.00000 -0.00378 -0.00378 -3.13974 D71 3.09882 0.00007 0.00000 0.00425 0.00425 3.10308 D72 -0.02449 0.00003 0.00000 0.00118 0.00118 -0.02331 D73 2.85707 0.00000 0.00000 0.00123 0.00123 2.85830 D74 -0.28821 0.00004 0.00000 0.00352 0.00352 -0.28469 D75 -0.30373 0.00006 0.00000 0.00449 0.00448 -0.29925 D76 2.83417 0.00010 0.00000 0.00677 0.00677 2.84094 D77 3.12519 0.00006 0.00000 0.00314 0.00314 3.12833 D78 -0.03912 0.00014 0.00000 0.00672 0.00672 -0.03240 D79 -0.01275 0.00002 0.00000 0.00088 0.00088 -0.01187 D80 3.10612 0.00010 0.00000 0.00446 0.00446 3.11059 D81 -3.12825 -0.00007 0.00000 -0.00349 -0.00349 -3.13174 D82 0.00643 -0.00010 0.00000 -0.00484 -0.00484 0.00159 D83 0.00974 -0.00003 0.00000 -0.00127 -0.00127 0.00848 D84 -3.13876 -0.00006 0.00000 -0.00262 -0.00262 -3.14138 D85 0.00640 0.00001 0.00000 0.00053 0.00053 0.00692 D86 3.13742 0.00004 0.00000 0.00152 0.00152 3.13894 D87 -3.11272 -0.00007 0.00000 -0.00306 -0.00306 -3.11578 D88 0.01831 -0.00005 0.00000 -0.00207 -0.00207 0.01624 D89 3.14157 -0.00003 0.00000 -0.00148 -0.00148 3.14009 D90 0.00312 -0.00003 0.00000 -0.00158 -0.00158 0.00154 D91 0.01045 -0.00005 0.00000 -0.00242 -0.00242 0.00804 D92 -3.12799 -0.00005 0.00000 -0.00252 -0.00252 -3.13051 D93 3.13867 0.00002 0.00000 0.00110 0.00109 3.13976 D94 -0.00060 0.00006 0.00000 0.00278 0.00278 0.00218 D95 -0.00608 0.00003 0.00000 0.00120 0.00120 -0.00488 D96 3.13784 0.00006 0.00000 0.00288 0.00288 3.14072 D97 -0.00044 0.00001 0.00000 0.00023 0.00023 -0.00021 D98 -3.13505 0.00003 0.00000 0.00157 0.00156 -3.13349 D99 3.13881 -0.00003 0.00000 -0.00146 -0.00145 3.13736 D100 0.00419 -0.00000 0.00000 -0.00012 -0.00012 0.00408 D101 -3.12465 -0.00004 0.00000 -0.00229 -0.00230 -3.12694 D102 0.00978 0.00013 0.00000 0.00498 0.00499 0.01476 D103 -0.00169 -0.00000 0.00000 0.00016 0.00015 -0.00153 D104 3.13274 0.00016 0.00000 0.00743 0.00744 3.14017 D105 -0.01481 0.00009 0.00000 0.00415 0.00415 -0.01066 D106 3.12358 0.00005 0.00000 0.00224 0.00224 3.12583 D107 -3.13726 0.00004 0.00000 0.00159 0.00159 -3.13567 D108 0.00113 -0.00000 0.00000 -0.00032 -0.00032 0.00082 D109 -3.14030 -0.00002 0.00000 -0.00104 -0.00104 -3.14134 D110 0.00112 0.00000 0.00000 0.00005 0.00005 0.00117 D111 0.00855 -0.00019 0.00000 -0.00842 -0.00841 0.00014 D112 -3.13322 -0.00017 0.00000 -0.00733 -0.00732 -3.14054 D113 3.14153 0.00003 0.00000 0.00099 0.00100 -3.14066 D114 -0.00172 0.00004 0.00000 0.00183 0.00183 0.00011 D115 0.00011 -0.00000 0.00000 -0.00009 -0.00009 0.00002 D116 3.14004 0.00002 0.00000 0.00074 0.00075 3.14079 D117 -0.00069 -0.00000 0.00000 -0.00006 -0.00007 -0.00075 D118 -3.14108 -0.00002 0.00000 -0.00065 -0.00065 3.14146 D119 -3.14060 -0.00002 0.00000 -0.00092 -0.00092 -3.14151 D120 0.00220 -0.00003 0.00000 -0.00151 -0.00150 0.00070 D121 3.13851 -0.00004 0.00000 -0.00160 -0.00160 3.13691 D122 0.00006 0.00000 0.00000 0.00028 0.00028 0.00033 D123 -0.00426 -0.00002 0.00000 -0.00103 -0.00103 -0.00529 D124 3.14047 0.00002 0.00000 0.00085 0.00085 3.14132 Item Value Threshold Converged? Maximum Force 0.004775 0.000002 NO RMS Force 0.000730 0.000001 NO Maximum Displacement 0.220927 0.000006 NO RMS Displacement 0.055530 0.000004 NO Predicted change in Energy=-4.360371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987865 7.929635 6.678303 2 9 0 -1.973096 10.866547 2.809715 3 9 0 2.380408 9.340322 -0.040332 4 8 0 1.047955 8.391129 4.475308 5 7 0 1.100477 11.170488 5.111772 6 7 0 2.094177 10.895868 5.985531 7 7 0 2.714135 12.558298 4.588391 8 7 0 -0.496988 7.380885 6.477132 9 7 0 3.810942 4.295099 11.965172 10 6 0 3.036575 11.752988 5.633644 11 6 0 1.489618 12.160690 4.287142 12 6 0 -0.127619 10.408729 5.124925 13 6 0 -0.075785 9.176485 4.178647 14 6 0 -1.378667 8.329360 4.364004 15 6 0 -1.393590 7.112929 3.429158 16 6 0 -1.492174 7.870147 5.791198 17 6 0 -2.194295 7.247046 8.036438 18 6 0 -0.869233 7.027267 7.756651 19 6 0 3.013295 4.758849 11.256878 20 6 0 0.128493 6.453475 8.670008 21 6 0 -0.101198 6.392833 10.053132 22 6 0 0.838649 5.835937 10.904353 23 6 0 2.040021 5.332596 10.382184 24 6 0 2.285530 5.396577 9.003212 25 6 0 1.335977 5.952466 8.160715 26 6 0 0.062741 9.645469 2.733090 27 6 0 1.172967 9.272566 1.972758 28 6 0 1.301005 9.716738 0.665089 29 6 0 0.356552 10.534397 0.062936 30 6 0 -0.754277 10.915320 0.808547 31 6 0 -0.880072 10.469376 2.114467 32 1 0 3.984814 11.801404 6.152744 33 1 0 0.856288 12.555743 3.505067 34 1 0 0.867467 7.966916 5.335106 35 1 0 -2.237465 8.966652 4.136729 36 1 0 -2.740088 7.028615 8.943247 37 1 0 -1.014863 6.799903 10.473823 38 1 0 0.653478 5.795628 11.972435 39 1 0 3.214805 5.008066 8.599937 40 1 0 1.520407 5.996167 7.093185 41 1 0 1.930533 8.635572 2.411575 42 1 0 0.490693 10.862703 -0.961704 43 1 0 -1.524926 11.553436 0.390372 44 1 0 -0.956073 11.063871 4.851432 45 1 0 -0.274261 10.075884 6.153820 46 1 0 -0.511746 6.492138 3.603451 47 1 0 -2.287352 6.509206 3.605064 48 1 0 -1.395730 7.430598 2.383507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961974 0.000000 3 F 8.714841 5.422649 0.000000 4 O 4.621040 4.246015 4.802853 0.000000 5 N 5.447173 3.852103 5.615328 2.851786 0.000000 6 N 5.925000 5.160366 6.229982 3.106296 1.351410 7 N 7.635775 5.291110 5.647284 4.489348 2.191765 8 N 2.558528 5.270549 7.388920 2.723003 4.333266 9 N 9.347973 12.667336 13.100871 8.972715 10.079022 10 C 7.211326 5.818690 6.200445 4.074119 2.088093 11 C 6.608126 3.980953 5.241662 3.800009 1.346085 12 C 4.091442 2.995928 5.840511 2.423776 1.445223 13 C 4.035235 2.886186 4.884620 1.402706 2.496070 14 C 2.846977 3.034218 5.877998 2.429959 3.844128 15 C 3.710211 3.848270 5.589428 2.947773 5.051272 16 C 1.739996 4.254284 7.152974 2.907791 4.251554 17 C 1.714704 6.361474 9.515457 4.950027 5.899372 18 C 2.542775 6.358518 8.758043 4.037690 5.295415 19 C 8.187255 11.555199 12.207267 7.940133 9.084619 20 C 3.982163 7.631180 9.448546 4.711202 5.987989 21 C 4.699370 8.716950 10.803892 6.035385 6.977611 22 C 6.073325 9.936605 11.594993 6.921376 7.879085 23 C 6.763356 10.201569 11.171686 6.725326 7.920920 24 C 6.295258 9.296014 9.866499 5.567841 7.062982 25 C 4.980196 7.983192 8.934515 4.428573 6.048080 26 C 5.273992 2.375191 3.627198 2.362062 3.010101 27 C 6.423251 3.624774 2.348411 2.656184 3.668893 28 C 7.599138 4.079365 1.343286 4.042158 4.682584 29 C 7.857034 3.616957 2.352120 4.953853 5.142837 30 C 6.953939 2.343624 3.609357 4.802574 4.692864 31 C 5.632200 1.354923 4.068003 3.689169 3.660323 32 H 7.992813 6.895397 6.854577 4.803010 3.130667 33 H 6.800574 3.367835 5.023119 4.280434 2.135430 34 H 4.082787 4.780612 5.750701 0.975595 3.219790 35 H 2.845716 2.332479 6.237966 3.352589 4.116972 36 H 2.450143 7.275865 10.595666 6.014000 6.825339 37 H 4.424365 8.728938 11.337065 6.539833 7.233828 38 H 6.770613 10.796692 12.643327 7.943498 8.726834 39 H 7.120489 9.734618 9.701490 5.757858 7.390070 40 H 4.922899 7.367040 7.925278 3.579432 5.556612 41 H 6.549348 4.513766 2.590542 2.257806 3.795505 42 H 8.892299 4.504872 2.595687 5.998360 6.111766 43 H 7.403391 2.554583 4.509436 5.771187 5.415811 44 H 4.158013 2.289516 6.167015 3.361718 2.075703 45 H 3.499302 3.833305 6.779073 2.721040 2.043019 46 H 4.201462 4.679852 5.454710 2.607484 5.173129 47 H 3.457331 4.440468 6.564458 3.927242 5.956098 48 H 4.607516 3.510092 4.876603 3.357060 5.259397 6 7 8 9 10 6 N 0.000000 7 N 2.258323 0.000000 8 N 4.394419 6.378422 0.000000 9 N 9.070476 11.131054 7.628821 0.000000 10 C 1.321587 1.358325 5.684437 9.813664 0.000000 11 C 2.202224 1.322227 5.620427 11.234243 2.091020 12 C 2.431938 3.603343 3.336576 9.983872 3.475335 13 C 3.306031 4.403204 2.946969 9.978204 4.294435 14 C 4.612695 5.889422 2.478361 10.049132 5.729535 15 C 5.745449 6.918762 3.188392 10.387052 6.783529 16 C 4.696240 6.412374 1.303948 8.889430 5.967483 17 C 5.992588 8.011936 2.308723 7.759627 7.310194 18 C 5.185049 7.312366 1.378688 6.861518 6.488061 19 C 8.142166 10.265945 6.484067 1.163179 8.974368 20 C 5.550242 7.785500 2.461711 5.392320 6.764709 21 C 6.453091 8.706461 3.731042 4.833345 7.622910 22 C 7.167570 9.412702 4.875559 3.511986 8.223305 23 C 7.091085 9.286185 5.087370 2.591990 8.047557 24 C 6.275765 8.424049 4.249819 3.509037 7.233396 25 C 5.453762 7.635302 2.869598 4.831792 6.551654 26 C 4.033435 4.353918 4.411291 11.309589 4.658169 27 C 4.425617 4.473564 5.163003 11.470939 4.798710 28 C 5.506957 5.046157 6.516812 12.782247 5.643143 29 C 6.182809 5.489454 7.198269 13.875333 6.300815 30 C 5.908911 5.386694 6.685154 13.752775 6.193045 31 C 4.900325 4.837583 5.358953 12.536494 5.419630 32 H 2.102966 2.152839 6.303393 9.495218 1.082112 33 H 3.231138 2.150626 6.119124 12.187764 3.151017 34 H 3.241393 5.004853 1.873338 8.130440 4.373614 35 H 5.089506 6.133699 3.319850 10.940345 6.149791 36 H 6.861039 8.904533 3.352210 7.714929 8.163517 37 H 6.825528 9.038963 4.071765 5.637957 8.023375 38 H 7.995692 10.222726 5.833950 3.495886 9.019399 39 H 6.538895 8.564414 4.890192 3.491204 7.370525 40 H 5.056004 7.124644 2.523261 5.645922 6.129438 41 H 4.231888 4.554157 4.898556 10.660528 4.617721 42 H 7.129960 6.214683 8.272537 14.874865 7.125499 43 H 6.695977 6.050021 7.450872 14.667343 6.952627 44 H 3.258593 3.971514 4.051919 10.915402 4.126497 45 H 2.512010 4.188492 2.723446 9.158502 3.747652 46 H 5.644288 6.940801 3.008012 9.665971 6.662493 47 H 6.641327 7.910330 3.494854 10.582195 7.743164 48 H 6.096074 6.931509 4.191417 11.346766 6.992265 11 12 13 14 15 11 C 0.000000 12 C 2.527193 0.000000 13 C 3.371608 1.554527 0.000000 14 C 4.786654 2.543206 1.565081 0.000000 15 C 5.876131 3.916709 2.560587 1.534231 0.000000 16 C 5.437098 2.958096 2.512568 1.503543 2.482404 17 C 7.195300 4.769098 4.805557 3.914515 4.678263 18 C 6.629759 4.348592 4.248624 3.669472 4.359986 19 C 10.280373 8.909956 8.897150 8.919057 9.286308 20 C 7.323557 5.317635 5.256314 4.932763 5.497101 21 C 8.309363 6.357306 6.500688 6.143960 6.787182 22 C 9.176805 7.432758 7.565090 7.342330 7.905197 23 C 9.169261 7.622634 7.598420 7.542315 7.956371 24 C 8.284204 6.781303 6.568101 6.599228 6.895786 25 C 7.319168 5.587165 5.314531 5.237741 5.584338 26 C 3.282894 2.517872 1.526030 2.543556 3.003193 27 C 3.714553 3.594239 2.536644 3.621951 3.656823 28 C 4.373528 4.733916 3.812154 4.773618 4.656259 29 C 4.666110 5.086644 4.355446 5.135402 5.108903 30 C 4.322804 4.390952 3.852463 4.440532 4.662028 31 C 3.632697 3.103663 2.565011 3.144628 3.641134 32 H 3.136170 4.461845 5.222617 6.634878 7.637208 33 H 1.081117 2.863858 3.569573 4.857479 5.889986 34 H 4.367270 2.645151 1.920984 2.473767 3.078037 35 H 4.910769 2.739994 2.172245 1.093312 2.156171 36 H 8.118369 5.729725 5.866282 4.951249 5.676736 37 H 8.560695 6.513182 6.794060 6.308842 7.061779 38 H 10.013835 8.293323 8.526732 8.272704 8.883319 39 H 8.528571 7.239798 6.910247 7.076306 7.239110 40 H 6.773195 5.104972 4.599651 4.614851 4.812861 41 H 4.017290 3.839576 2.727717 3.854419 3.795222 42 H 5.498455 6.134775 5.439434 6.186720 6.073797 43 H 4.963975 5.067427 4.701163 5.119161 5.382339 44 H 2.739131 1.091030 2.188555 2.809577 4.221875 45 H 3.307896 1.091290 2.179362 2.733770 4.178011 46 H 6.050238 4.219257 2.779682 2.169189 1.092432 47 H 6.831545 4.709640 3.512037 2.171327 1.092810 48 H 5.858569 4.241786 2.830707 2.174956 1.092843 16 17 18 19 20 16 C 0.000000 17 C 2.433585 0.000000 18 C 2.227444 1.371997 0.000000 19 C 7.736478 6.609187 5.698362 0.000000 20 C 3.594589 2.535056 1.469325 4.229153 0.000000 21 C 4.720313 3.029487 2.503240 3.717388 1.403377 22 C 5.976212 4.406236 3.774143 2.452239 2.424453 23 C 6.323980 5.205485 4.269554 1.428823 2.800331 24 C 5.541357 4.942441 3.763721 2.452621 2.425050 25 C 4.158191 3.762208 2.486245 3.718110 1.403000 26 C 3.862842 6.242767 5.741055 10.258644 6.740930 27 C 4.863151 7.225608 6.531873 10.485959 7.341074 28 C 6.122805 8.523690 7.888817 11.819416 8.723669 29 C 6.582476 8.993900 8.543755 12.873211 9.528254 30 C 5.885948 8.232393 7.962808 12.698990 9.082396 31 C 4.544118 6.868795 6.609272 11.460894 7.753695 32 H 6.751511 7.903915 6.994760 8.751777 7.057491 33 H 5.718083 7.617194 7.184527 11.204231 8.027700 34 H 2.405263 4.146058 3.124571 7.068497 3.736062 35 H 2.120153 4.262234 4.328638 9.796561 5.697757 36 H 3.492975 1.080696 2.215426 6.603494 2.938401 37 H 4.827031 2.744420 2.730555 4.583136 2.163568 38 H 6.864048 5.070355 4.648486 2.675008 3.407990 39 H 6.183541 5.881235 4.633322 2.676200 3.408730 40 H 3.779235 4.031555 2.685839 4.593039 2.152423 41 H 4.870590 7.112053 6.244611 9.718062 6.868543 42 H 7.647800 10.062242 9.621314 13.889359 10.599168 43 H 6.537324 8.800874 8.670536 13.595691 9.863862 44 H 3.372008 5.123047 4.974134 9.825422 6.083877 45 H 2.545600 3.902961 3.495300 8.069701 4.428912 46 H 2.765210 4.801275 4.202765 8.602625 5.106996 47 H 2.695116 4.493345 4.417593 9.471582 5.611869 48 H 3.437275 5.712008 5.413922 10.262283 6.542027 21 22 23 24 25 21 C 0.000000 22 C 1.384927 0.000000 23 C 2.411887 1.403321 0.000000 24 C 2.791295 2.429165 1.402117 0.000000 25 C 2.416742 2.790783 2.411398 1.385808 0.000000 26 C 8.011837 9.048984 9.001063 7.893561 6.687190 27 C 8.672302 9.575781 9.327036 8.104837 7.024276 28 C 10.057329 10.959787 10.685915 9.442319 8.387811 29 C 10.824329 11.825577 11.678171 10.490314 9.355607 30 C 10.312214 11.413275 11.429323 10.336802 9.113367 31 C 8.958083 10.083891 10.162116 9.121904 7.865778 32 H 7.820560 8.250026 7.969683 7.213497 6.727433 33 H 9.042975 9.995276 10.043396 9.139255 8.093727 34 H 5.067131 5.963088 5.812703 4.698143 3.501653 35 H 6.796470 8.066263 8.396961 7.542253 6.168247 36 H 2.932542 4.251562 5.272235 5.284314 4.287745 37 H 1.085114 2.133095 3.390237 3.876160 3.405154 38 H 2.147071 1.084764 2.160046 3.411616 3.875515 39 H 3.876239 3.412011 2.159129 1.084953 2.148209 40 H 3.398269 3.874980 3.395267 2.143157 1.084224 41 H 8.218954 9.008743 8.628571 7.353012 6.372218 42 H 11.901962 12.891578 12.714806 11.506500 10.394396 43 H 11.046618 12.199184 12.298130 11.252000 9.996692 44 H 7.043231 8.196962 8.509601 7.737150 6.506252 45 H 5.366512 6.463999 6.762672 6.047105 4.860357 46 H 6.463498 7.453680 7.335345 6.179193 4.947119 47 H 6.809581 7.968990 8.126495 7.161648 5.847429 48 H 7.847033 8.952107 8.954599 7.842794 6.559210 26 27 28 29 30 26 C 0.000000 27 C 1.396340 0.000000 28 C 2.411433 1.386968 0.000000 29 C 2.829530 2.430261 1.386775 0.000000 30 C 2.446203 2.787166 2.383561 1.391035 0.000000 31 C 1.396572 2.380631 2.724749 2.396298 1.385683 32 H 5.632472 5.636825 6.454690 7.201066 7.197539 33 H 3.113737 3.636964 4.040198 4.022914 3.543463 34 H 3.199314 3.619867 5.005886 5.886320 5.640290 35 H 2.778839 4.050606 5.013551 5.077651 4.132064 36 H 7.298617 8.302712 9.596058 10.036912 9.231645 37 H 8.317297 9.119692 10.492018 11.145124 10.508193 38 H 10.026751 10.599647 11.985428 12.821087 12.362258 39 H 8.115473 8.140920 9.423165 10.563632 10.552489 40 H 5.869635 6.088866 7.430424 8.448342 8.298730 41 H 2.147536 1.082695 2.148357 3.405738 3.869774 42 H 3.913606 3.406626 2.148557 1.084282 2.164834 43 H 3.413115 3.871039 3.381541 2.164629 1.084419 44 H 2.745399 4.003542 4.943141 4.993297 4.050643 45 H 3.464133 4.496785 5.721592 6.140604 5.432036 46 H 3.321304 3.637059 4.724202 5.443257 5.237829 47 H 4.014900 4.719575 5.639860 5.978215 5.439179 48 H 2.674883 3.187439 3.930875 4.253129 3.877531 31 32 33 34 35 31 C 0.000000 32 H 6.461354 0.000000 33 H 3.049859 4.167361 0.000000 34 H 4.437197 5.008960 4.940293 0.000000 35 H 2.861860 7.128597 4.780364 3.475080 0.000000 36 H 7.869608 8.705787 8.547331 5.187826 5.206844 37 H 9.130281 8.287552 9.230085 5.595668 6.807960 38 H 11.017043 9.001997 10.836817 6.986732 8.933714 39 H 9.415692 7.261619 9.406792 4.992386 8.081948 40 H 7.110523 6.376402 7.506243 2.720482 5.629033 41 H 3.369067 5.314030 4.209212 3.181862 4.523050 42 H 3.390654 7.981567 4.790834 6.940991 6.085383 43 H 2.136241 7.976444 4.046743 6.560264 4.608075 44 H 2.801817 5.162338 2.706110 3.626344 2.559511 45 H 4.103439 4.595339 3.800491 2.534083 3.025429 46 H 4.262765 7.409876 6.216792 2.660043 3.063612 47 H 4.459290 8.592910 6.815650 3.882119 2.514796 48 H 3.093939 7.890586 5.709342 3.757877 2.478259 36 37 38 39 40 36 H 0.000000 37 H 2.317623 0.000000 38 H 4.713017 2.457187 0.000000 39 H 6.297716 4.961071 4.307481 0.000000 40 H 4.758202 4.301430 4.959724 2.473385 0.000000 41 H 8.189001 8.777522 10.055158 7.287248 5.390003 42 H 11.101632 12.228832 13.892218 11.537875 9.467034 43 H 9.752040 11.159401 13.116478 11.519717 9.224153 44 H 6.017388 7.056640 9.002985 8.253502 6.069599 45 H 4.811138 5.472017 7.282690 6.621167 4.554923 46 H 5.810915 6.895641 8.478371 6.407381 4.068646 47 H 5.382467 6.991680 8.897785 7.581287 5.189338 48 H 6.708135 8.123796 9.940822 8.109852 5.722108 41 42 43 44 45 41 H 0.000000 42 H 4.290951 0.000000 43 H 4.953725 2.523479 0.000000 44 H 4.492442 5.993843 4.523751 0.000000 45 H 4.576026 7.199648 6.079857 1.771215 0.000000 46 H 3.461156 6.399013 6.080062 4.759793 4.404999 47 H 4.872001 6.893899 6.029908 4.906191 4.823887 48 H 3.537905 5.150570 4.581164 4.414139 4.740305 46 47 48 46 H 0.000000 47 H 1.775688 0.000000 48 H 1.774936 1.770919 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298242 0.0729491 0.0658891 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1082514176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.045045 -0.016954 0.022089 Rot= 0.999999 0.000673 0.000475 -0.000872 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1359 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 2841 2416. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.20981963 A.U. after 11 cycles NFock= 11 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 0.001048286 -0.000503893 -0.000527357 2 9 0.000052618 -0.000622144 -0.000239246 3 9 0.000876608 -0.000322131 -0.000476502 4 8 0.002830174 0.002565133 -0.003509736 5 7 0.002768322 0.000785205 0.001059571 6 7 -0.000426073 -0.001326605 0.001249269 7 7 0.000762446 0.001452427 -0.000610539 8 7 -0.001070136 -0.001124212 0.001261264 9 7 -0.000130211 -0.000205905 0.000205799 10 6 -0.002494604 -0.000149909 -0.001619676 11 6 -0.000072411 -0.000528347 0.000518972 12 6 -0.000387038 -0.000159876 -0.000462314 13 6 -0.000306840 0.000186526 0.000053481 14 6 0.000606103 -0.000002960 -0.000575854 15 6 -0.000267004 -0.000007716 -0.000116990 16 6 -0.002797278 0.001243972 0.000146135 17 6 0.000490640 0.000055608 -0.000228225 18 6 0.000197874 -0.000326565 0.000947140 19 6 0.000446248 0.000333650 -0.000323952 20 6 0.000179322 -0.000094492 -0.000028739 21 6 -0.000123762 0.000098656 -0.000292098 22 6 0.000423778 -0.000221109 0.000061436 23 6 -0.000572850 0.000011516 0.000140022 24 6 0.000355028 -0.000213260 0.000232243 25 6 -0.000456759 0.000289312 0.000114016 26 6 0.000011407 -0.000444233 0.000342085 27 6 -0.000092026 -0.000196005 0.000104135 28 6 -0.001312465 0.000480169 0.000903816 29 6 0.000493778 -0.000161456 -0.000328886 30 6 -0.000082202 -0.000023366 0.000107826 31 6 -0.000612168 0.000064096 0.000286209 32 1 -0.000224983 -0.000066850 -0.000095714 33 1 0.000326598 0.000280314 0.000076791 34 1 -0.000655510 -0.001501309 0.002024989 35 1 -0.000141973 0.000151315 -0.000149253 36 1 -0.000007415 0.000059001 -0.000113735 37 1 0.000022193 -0.000057148 -0.000019904 38 1 0.000000888 0.000000366 -0.000087809 39 1 -0.000104612 0.000026834 0.000037230 40 1 0.000088974 -0.000161174 0.000055513 41 1 0.000078585 -0.000080934 0.000038928 42 1 -0.000128960 0.000042139 0.000047124 43 1 0.000034080 0.000005206 -0.000052280 44 1 0.000383451 0.000315266 0.000016684 45 1 0.000200385 0.000093526 -0.000223456 46 1 -0.000073484 0.000000473 -0.000004419 47 1 -0.000099048 -0.000088992 -0.000014438 48 1 -0.000037973 0.000049881 0.000070446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509736 RMS 0.000767815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003020529 RMS 0.000620512 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.33D-04 DEPred=-4.36D-04 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8225D-01 Trust test= 5.35D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.00253 0.00313 0.00483 0.00734 Eigenvalues --- 0.01076 0.01168 0.01269 0.01365 0.01478 Eigenvalues --- 0.01690 0.01694 0.01705 0.01719 0.01791 Eigenvalues --- 0.01992 0.02063 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02202 Eigenvalues --- 0.02204 0.02210 0.02218 0.02230 0.02233 Eigenvalues --- 0.02245 0.02256 0.02260 0.02260 0.02345 Eigenvalues --- 0.02459 0.02509 0.02544 0.04195 0.04388 Eigenvalues --- 0.04653 0.05156 0.05386 0.05567 0.05611 Eigenvalues --- 0.05834 0.06586 0.07206 0.09558 0.12743 Eigenvalues --- 0.15380 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 0.16393 Eigenvalues --- 0.17276 0.17555 0.18738 0.21985 0.22107 Eigenvalues --- 0.22366 0.22856 0.23431 0.23527 0.23666 Eigenvalues --- 0.23822 0.24419 0.24524 0.24716 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25924 0.27227 0.29030 0.29256 Eigenvalues --- 0.30413 0.31128 0.33073 0.33950 0.34396 Eigenvalues --- 0.34491 0.34518 0.34555 0.34580 0.34871 Eigenvalues --- 0.35331 0.35414 0.35424 0.35450 0.35486 Eigenvalues --- 0.35500 0.35666 0.35796 0.35827 0.35926 Eigenvalues --- 0.36079 0.38674 0.40961 0.41598 0.42350 Eigenvalues --- 0.42850 0.43074 0.44674 0.45363 0.45619 Eigenvalues --- 0.46621 0.46627 0.46884 0.46913 0.47443 Eigenvalues --- 0.47687 0.48010 0.48125 0.48923 0.51681 Eigenvalues --- 0.52264 0.53620 0.54194 0.56422 0.58948 Eigenvalues --- 0.61848 0.63879 1.26048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.57935667D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95529 0.04471 Iteration 1 RMS(Cart)= 0.06089958 RMS(Int)= 0.00069050 Iteration 2 RMS(Cart)= 0.00118847 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28812 -0.00107 0.00008 -0.00321 -0.00312 3.28499 R2 3.24032 0.00016 0.00013 -0.00142 -0.00130 3.23903 R3 2.56043 -0.00035 0.00015 -0.00233 -0.00218 2.55825 R4 2.53844 0.00105 -0.00028 0.00467 0.00440 2.54284 R5 2.65073 0.00083 -0.00025 0.00438 0.00412 2.65486 R6 1.84361 0.00256 -0.00012 0.00480 0.00468 1.84829 R7 2.55380 -0.00118 -0.00013 0.00022 0.00009 2.55389 R8 2.54373 0.00022 0.00025 -0.00281 -0.00256 2.54117 R9 2.73108 0.00077 -0.00028 0.00476 0.00449 2.73556 R10 2.49744 0.00001 -0.00003 0.00033 0.00031 2.49774 R11 2.56686 -0.00002 -0.00004 0.00042 0.00038 2.56724 R12 2.49865 -0.00077 -0.00035 0.00356 0.00321 2.50186 R13 2.46410 0.00131 -0.00006 0.00219 0.00214 2.46624 R14 2.60534 0.00034 -0.00005 0.00109 0.00104 2.60638 R15 2.19809 0.00012 -0.00006 0.00082 0.00076 2.19885 R16 2.04490 -0.00025 -0.00006 0.00029 0.00023 2.04513 R17 2.04302 -0.00014 0.00002 -0.00049 -0.00048 2.04254 R18 2.93763 0.00047 0.00002 0.00088 0.00090 2.93853 R19 2.06175 -0.00011 0.00009 -0.00132 -0.00123 2.06051 R20 2.06224 -0.00027 0.00005 -0.00109 -0.00105 2.06119 R21 2.95757 0.00214 0.00016 0.00340 0.00356 2.96114 R22 2.88378 -0.00114 -0.00010 -0.00123 -0.00134 2.88244 R23 2.89928 0.00008 0.00000 0.00018 0.00018 2.89946 R24 2.84128 0.00189 0.00003 0.00360 0.00362 2.84491 R25 2.06606 0.00023 0.00008 -0.00050 -0.00042 2.06564 R26 2.06440 -0.00006 -0.00003 0.00026 0.00023 2.06463 R27 2.06511 0.00013 0.00005 -0.00036 -0.00031 2.06480 R28 2.06517 -0.00005 -0.00001 -0.00003 -0.00004 2.06514 R29 2.59270 -0.00057 -0.00002 -0.00053 -0.00056 2.59214 R30 2.04222 -0.00010 -0.00003 0.00020 0.00017 2.04239 R31 2.77662 0.00022 0.00002 0.00011 0.00013 2.77675 R32 2.70008 0.00009 0.00011 -0.00128 -0.00117 2.69892 R33 2.65200 -0.00013 -0.00011 0.00125 0.00113 2.65313 R34 2.65129 -0.00017 -0.00014 0.00146 0.00132 2.65261 R35 2.61713 0.00026 0.00002 0.00014 0.00016 2.61729 R36 2.05057 -0.00005 0.00004 -0.00053 -0.00050 2.05007 R37 2.65189 -0.00035 -0.00012 0.00093 0.00081 2.65271 R38 2.04991 -0.00009 0.00001 -0.00024 -0.00024 2.04967 R39 2.64962 -0.00019 -0.00010 0.00092 0.00083 2.65044 R40 2.61880 0.00030 0.00003 0.00003 0.00006 2.61886 R41 2.05026 -0.00011 -0.00001 -0.00013 -0.00014 2.05013 R42 2.04889 -0.00005 0.00000 -0.00012 -0.00012 2.04877 R43 2.63870 -0.00039 -0.00007 0.00027 0.00020 2.63890 R44 2.63914 -0.00006 -0.00001 0.00005 0.00004 2.63918 R45 2.62099 -0.00027 0.00001 -0.00054 -0.00053 2.62046 R46 2.04600 0.00012 0.00001 0.00013 0.00013 2.04613 R47 2.62063 -0.00011 0.00001 -0.00030 -0.00029 2.62033 R48 2.62867 0.00023 0.00002 0.00016 0.00018 2.62885 R49 2.04900 -0.00005 -0.00001 0.00003 0.00002 2.04902 R50 2.61856 0.00007 -0.00003 0.00047 0.00044 2.61900 R51 2.04925 -0.00000 0.00001 -0.00015 -0.00014 2.04912 A1 1.56318 0.00077 -0.00003 0.00229 0.00226 1.56543 A2 1.85629 0.00004 0.00044 -0.00535 -0.00491 1.85138 A3 1.91028 0.00100 0.00013 0.00090 0.00104 1.91132 A4 2.10812 -0.00038 -0.00034 0.00337 0.00303 2.11115 A5 2.26395 -0.00061 0.00021 -0.00411 -0.00391 2.26004 A6 1.79301 -0.00183 -0.00040 -0.00016 -0.00056 1.79245 A7 1.78941 -0.00161 -0.00026 -0.00121 -0.00147 1.78795 A8 1.95884 0.00109 0.00017 0.00114 0.00131 1.96015 A9 2.00438 0.00207 0.00046 0.00029 0.00075 2.00513 A10 2.12487 -0.00109 -0.00022 -0.00046 -0.00069 2.12418 A11 2.15392 -0.00098 -0.00023 0.00016 -0.00008 2.15384 A12 1.92768 0.00037 0.00007 0.00018 0.00024 1.92793 A13 2.14434 0.00022 0.00008 0.00013 0.00020 2.14454 A14 2.21112 -0.00059 -0.00015 -0.00037 -0.00052 2.21059 A15 1.96485 0.00102 0.00019 0.00073 0.00091 1.96577 A16 1.90336 -0.00058 0.00018 -0.00347 -0.00330 1.90006 A17 1.85827 -0.00044 -0.00033 0.00082 0.00049 1.85876 A18 1.92700 0.00020 -0.00012 0.00459 0.00447 1.93147 A19 1.91413 -0.00043 -0.00006 -0.00163 -0.00169 1.91244 A20 1.89384 0.00019 0.00014 -0.00128 -0.00114 1.89270 A21 1.91961 -0.00087 0.00015 -0.00226 -0.00212 1.91749 A22 1.91645 0.00223 0.00037 0.00922 0.00959 1.92605 A23 1.87516 -0.00086 -0.00036 -0.00243 -0.00277 1.87239 A24 1.90625 -0.00010 0.00019 -0.00054 -0.00035 1.90590 A25 1.91351 0.00135 -0.00003 0.00182 0.00178 1.91529 A26 1.93275 -0.00176 -0.00033 -0.00584 -0.00616 1.92659 A27 1.94452 -0.00067 -0.00005 0.00254 0.00243 1.94695 A28 1.91833 0.00302 0.00052 0.01158 0.01209 1.93042 A29 1.88997 -0.00096 -0.00025 -0.00518 -0.00541 1.88456 A30 1.91293 -0.00115 -0.00005 0.00129 0.00118 1.91411 A31 1.90483 0.00056 -0.00003 -0.00476 -0.00479 1.90004 A32 1.89236 -0.00083 -0.00016 -0.00592 -0.00606 1.88630 A33 1.92356 0.00005 -0.00017 0.00242 0.00225 1.92581 A34 1.92612 0.00006 0.00019 -0.00213 -0.00195 1.92417 A35 1.93110 -0.00012 -0.00005 0.00008 0.00003 1.93113 A36 1.89714 -0.00004 0.00006 -0.00080 -0.00074 1.89640 A37 1.89591 0.00004 -0.00010 0.00155 0.00145 1.89736 A38 1.88915 0.00000 0.00008 -0.00114 -0.00107 1.88808 A39 1.98306 -0.00125 -0.00008 -0.00209 -0.00221 1.98085 A40 2.13933 -0.00066 -0.00020 0.00052 0.00027 2.13960 A41 2.16074 0.00190 0.00027 0.00141 0.00163 2.16237 A42 1.92753 0.00022 0.00005 -0.00033 -0.00029 1.92724 A43 2.10753 -0.00018 0.00008 -0.00151 -0.00142 2.10611 A44 2.24785 -0.00003 -0.00013 0.00181 0.00168 2.24953 A45 1.99208 -0.00082 -0.00010 -0.00098 -0.00109 1.99100 A46 2.08717 0.00065 0.00004 0.00125 0.00129 2.08846 A47 2.20384 0.00017 0.00006 -0.00025 -0.00019 2.20365 A48 2.11575 -0.00019 0.00007 -0.00144 -0.00136 2.11439 A49 2.09233 0.00038 0.00002 0.00071 0.00073 2.09306 A50 2.07510 -0.00020 -0.00010 0.00073 0.00063 2.07573 A51 2.10839 0.00010 0.00006 -0.00044 -0.00038 2.10800 A52 2.09867 -0.00005 -0.00012 0.00141 0.00129 2.09996 A53 2.07597 -0.00005 0.00006 -0.00094 -0.00088 2.07509 A54 2.09035 0.00004 0.00011 -0.00130 -0.00119 2.08916 A55 2.09935 -0.00003 0.00013 -0.00171 -0.00158 2.09776 A56 2.09345 -0.00001 -0.00024 0.00301 0.00277 2.09622 A57 2.09369 0.00014 0.00008 -0.00062 -0.00054 2.09315 A58 2.09569 -0.00010 0.00015 -0.00214 -0.00199 2.09370 A59 2.09380 -0.00004 -0.00023 0.00276 0.00253 2.09633 A60 2.09006 -0.00000 0.00017 -0.00220 -0.00203 2.08803 A61 2.09347 0.00000 -0.00023 0.00291 0.00268 2.09615 A62 2.09965 -0.00000 0.00006 -0.00071 -0.00066 2.09900 A63 2.10862 0.00010 -0.00001 0.00047 0.00046 2.10908 A64 2.08222 0.00011 -0.00013 0.00218 0.00204 2.08426 A65 2.09232 -0.00021 0.00015 -0.00266 -0.00252 2.08980 A66 2.10123 -0.00030 -0.00015 0.00116 0.00099 2.10222 A67 2.14078 -0.00003 0.00005 -0.00061 -0.00058 2.14020 A68 2.04105 0.00034 0.00010 -0.00039 -0.00030 2.04075 A69 2.09585 -0.00018 -0.00001 -0.00055 -0.00055 2.09530 A70 2.08605 0.00010 -0.00011 0.00167 0.00156 2.08762 A71 2.10128 0.00009 0.00011 -0.00112 -0.00101 2.10027 A72 2.07095 -0.00022 0.00011 -0.00191 -0.00180 2.06915 A73 2.07653 -0.00001 -0.00002 0.00029 0.00027 2.07680 A74 2.13570 0.00023 -0.00008 0.00162 0.00153 2.13723 A75 2.06301 -0.00013 0.00007 -0.00123 -0.00116 2.06185 A76 2.09971 0.00020 -0.00016 0.00267 0.00252 2.10223 A77 2.12047 -0.00007 0.00008 -0.00144 -0.00136 2.11911 A78 2.08234 -0.00004 -0.00001 0.00020 0.00019 2.08253 A79 2.11993 -0.00005 0.00009 -0.00145 -0.00136 2.11857 A80 2.08092 0.00008 -0.00008 0.00125 0.00117 2.08209 A81 2.08316 -0.00008 0.00008 -0.00125 -0.00117 2.08199 A82 2.05160 0.00030 -0.00001 0.00093 0.00091 2.05250 A83 2.14842 -0.00022 -0.00007 0.00035 0.00028 2.14869 A84 3.14632 -0.00044 -0.00030 -0.01316 -0.01346 3.13286 A85 3.13641 0.00038 0.00037 0.00997 0.01034 3.14675 D1 -0.00355 0.00023 0.00014 0.00936 0.00949 0.00594 D2 3.12686 -0.00020 -0.00040 -0.00694 -0.00733 3.11953 D3 0.00934 -0.00016 -0.00009 -0.00651 -0.00660 0.00273 D4 -3.10944 -0.00007 0.00012 -0.00535 -0.00524 -3.11468 D5 1.23843 0.00032 -0.00241 0.04545 0.04304 1.28147 D6 -0.85976 -0.00041 -0.00297 0.04172 0.03875 -0.82102 D7 -2.96297 0.00095 -0.00258 0.04493 0.04236 -2.92061 D8 0.00361 -0.00005 0.00003 -0.00214 -0.00211 0.00150 D9 3.10555 0.00003 0.00002 0.00158 0.00161 3.10716 D10 -0.00352 -0.00005 -0.00012 0.00094 0.00082 -0.00270 D11 -3.13552 0.00012 -0.00028 0.00717 0.00689 -3.12863 D12 -3.10081 -0.00015 -0.00010 -0.00345 -0.00354 -3.10436 D13 0.05037 0.00002 -0.00026 0.00278 0.00252 0.05290 D14 -1.58524 0.00035 -0.00045 0.01548 0.01503 -1.57022 D15 2.55294 -0.00018 -0.00055 0.01161 0.01106 2.56400 D16 0.51275 0.00013 -0.00063 0.01443 0.01380 0.52655 D17 1.50773 0.00049 -0.00046 0.02022 0.01975 1.52748 D18 -0.63727 -0.00004 -0.00056 0.01635 0.01579 -0.62149 D19 -2.67747 0.00026 -0.00064 0.01917 0.01852 -2.65894 D20 -0.00268 0.00012 0.00007 0.00273 0.00281 0.00013 D21 3.13239 0.00001 0.00002 0.00016 0.00018 3.13257 D22 0.00066 -0.00015 -0.00014 -0.00220 -0.00235 -0.00168 D23 -3.13428 -0.00003 -0.00009 0.00042 0.00034 -3.13394 D24 0.00173 0.00011 0.00015 0.00068 0.00083 0.00256 D25 3.13328 -0.00006 0.00032 -0.00584 -0.00552 3.12776 D26 -0.00334 -0.00023 -0.00014 -0.00946 -0.00959 -0.01293 D27 -3.13358 0.00023 0.00041 0.00708 0.00749 -3.12609 D28 0.01090 0.00010 0.00007 0.00432 0.00439 0.01530 D29 3.13840 0.00010 -0.00005 0.00568 0.00562 -3.13916 D30 0.93548 -0.00115 -0.00283 0.00356 0.00073 0.93621 D31 3.03983 0.00099 -0.00216 0.01318 0.01101 3.05085 D32 -1.12272 -0.00040 -0.00247 0.00678 0.00431 -1.11841 D33 3.06718 -0.00105 -0.00256 0.00292 0.00036 3.06754 D34 -1.11165 0.00109 -0.00189 0.01253 0.01064 -1.10101 D35 1.00898 -0.00029 -0.00219 0.00613 0.00394 1.01292 D36 -1.12999 -0.00096 -0.00250 0.00317 0.00067 -1.12932 D37 0.97436 0.00118 -0.00183 0.01278 0.01095 0.98531 D38 3.09499 -0.00020 -0.00213 0.00638 0.00425 3.09924 D39 -1.05641 0.00035 0.00094 0.02866 0.02959 -1.02682 D40 1.06749 0.00052 0.00120 0.03992 0.04116 1.10865 D41 3.13181 0.00068 0.00116 0.03633 0.03750 -3.11388 D42 3.12049 0.00010 0.00040 0.02607 0.02646 -3.13624 D43 -1.03880 0.00028 0.00067 0.03733 0.03802 -1.00078 D44 1.02553 0.00043 0.00063 0.03374 0.03436 1.05989 D45 1.01155 -0.00040 0.00053 0.02785 0.02835 1.03991 D46 3.13546 -0.00022 0.00080 0.03911 0.03992 -3.10781 D47 -1.08340 -0.00006 0.00075 0.03551 0.03626 -1.04715 D48 -0.00059 0.00035 -0.00116 -0.03475 -0.03590 -0.03649 D49 -3.12504 0.00010 -0.00104 -0.04715 -0.04819 3.10995 D50 2.08510 -0.00045 -0.00121 -0.03787 -0.03908 2.04602 D51 -1.03935 -0.00070 -0.00109 -0.05027 -0.05136 -1.09072 D52 -2.09346 -0.00082 -0.00120 -0.04108 -0.04229 -2.13574 D53 1.06527 -0.00107 -0.00109 -0.05348 -0.05457 1.01070 D54 1.00053 0.00128 -0.00005 0.01323 0.01317 1.01370 D55 3.09606 0.00130 0.00003 0.01242 0.01244 3.10851 D56 -1.09669 0.00126 0.00022 0.00967 0.00988 -1.08681 D57 -1.12651 -0.00131 -0.00065 -0.00396 -0.00460 -1.13111 D58 0.96903 -0.00129 -0.00057 -0.00477 -0.00533 0.96370 D59 3.05946 -0.00133 -0.00038 -0.00752 -0.00790 3.05157 D60 3.08669 0.00003 -0.00042 0.00530 0.00488 3.09157 D61 -1.10096 0.00005 -0.00034 0.00449 0.00415 -1.09680 D62 0.98947 0.00002 -0.00015 0.00174 0.00159 0.99106 D63 2.38122 -0.00001 -0.00119 0.00768 0.00648 2.38770 D64 -0.77271 -0.00051 -0.00179 -0.01031 -0.01213 -0.78483 D65 -1.75932 0.00039 -0.00094 0.01932 0.01839 -1.74093 D66 1.36994 -0.00012 -0.00154 0.00132 -0.00021 1.36973 D67 0.31838 -0.00009 -0.00109 0.01081 0.00972 0.32810 D68 -2.83555 -0.00059 -0.00169 -0.00719 -0.00888 -2.84444 D69 -0.01335 0.00008 0.00003 0.00279 0.00282 -0.01054 D70 -3.13974 0.00008 0.00017 0.00131 0.00148 -3.13826 D71 3.10308 -0.00002 -0.00019 0.00146 0.00126 3.10434 D72 -0.02331 -0.00002 -0.00005 -0.00002 -0.00008 -0.02338 D73 2.85830 -0.00002 -0.00005 -0.00033 -0.00039 2.85792 D74 -0.28469 -0.00002 -0.00016 0.00077 0.00061 -0.28408 D75 -0.29925 -0.00002 -0.00020 0.00120 0.00100 -0.29825 D76 2.84094 -0.00003 -0.00030 0.00231 0.00200 2.84294 D77 3.12833 0.00003 -0.00014 0.00278 0.00264 3.13097 D78 -0.03240 0.00003 -0.00030 0.00460 0.00430 -0.02809 D79 -0.01187 0.00004 -0.00004 0.00169 0.00165 -0.01022 D80 3.11059 0.00003 -0.00020 0.00351 0.00331 3.11390 D81 -3.13174 -0.00003 0.00016 -0.00282 -0.00266 -3.13441 D82 0.00159 -0.00006 0.00022 -0.00444 -0.00422 -0.00263 D83 0.00848 -0.00003 0.00006 -0.00174 -0.00169 0.00679 D84 -3.14138 -0.00006 0.00012 -0.00336 -0.00325 3.13856 D85 0.00692 -0.00001 -0.00002 0.00003 0.00001 0.00693 D86 3.13894 -0.00002 -0.00007 0.00028 0.00022 3.13916 D87 -3.11578 -0.00000 0.00014 -0.00180 -0.00166 -3.11744 D88 0.01624 -0.00001 0.00009 -0.00154 -0.00145 0.01479 D89 3.14009 -0.00004 0.00007 -0.00205 -0.00198 3.13811 D90 0.00154 -0.00003 0.00007 -0.00172 -0.00165 -0.00011 D91 0.00804 -0.00003 0.00011 -0.00228 -0.00217 0.00587 D92 -3.13051 -0.00002 0.00011 -0.00195 -0.00184 -3.13234 D93 3.13976 0.00004 -0.00005 0.00199 0.00194 -3.14148 D94 0.00218 0.00004 -0.00012 0.00276 0.00264 0.00482 D95 -0.00488 0.00003 -0.00005 0.00167 0.00161 -0.00327 D96 3.14072 0.00003 -0.00013 0.00244 0.00231 -3.14016 D97 -0.00021 -0.00000 -0.00001 0.00008 0.00007 -0.00014 D98 -3.13349 0.00003 -0.00007 0.00168 0.00161 -3.13188 D99 3.13736 0.00000 0.00006 -0.00068 -0.00062 3.13674 D100 0.00408 0.00003 0.00001 0.00092 0.00092 0.00500 D101 -3.12694 -0.00004 0.00010 -0.00416 -0.00406 -3.13101 D102 0.01476 -0.00012 -0.00022 -0.00270 -0.00293 0.01183 D103 -0.00153 0.00019 -0.00001 0.00754 0.00753 0.00600 D104 3.14017 0.00012 -0.00033 0.00900 0.00867 -3.13434 D105 -0.01066 -0.00022 -0.00019 -0.00209 -0.00228 -0.01294 D106 3.12583 0.00008 -0.00010 0.00564 0.00553 3.13136 D107 -3.13567 -0.00046 -0.00007 -0.01410 -0.01417 3.13335 D108 0.00082 -0.00015 0.00001 -0.00637 -0.00635 -0.00554 D109 -3.14134 -0.00008 0.00005 -0.00344 -0.00339 3.13846 D110 0.00117 -0.00010 -0.00000 -0.00375 -0.00376 -0.00259 D111 0.00014 -0.00000 0.00038 -0.00491 -0.00453 -0.00439 D112 -3.14054 -0.00002 0.00033 -0.00522 -0.00490 3.13775 D113 -3.14066 -0.00007 -0.00004 -0.00204 -0.00208 3.14044 D114 0.00011 0.00003 -0.00008 0.00168 0.00160 0.00171 D115 0.00002 -0.00004 0.00000 -0.00172 -0.00171 -0.00170 D116 3.14079 0.00005 -0.00003 0.00200 0.00197 -3.14043 D117 -0.00075 0.00009 0.00000 0.00303 0.00303 0.00228 D118 3.14146 0.00015 0.00003 0.00462 0.00465 -3.13708 D119 -3.14151 -0.00000 0.00004 -0.00074 -0.00069 3.14098 D120 0.00070 0.00005 0.00007 0.00086 0.00093 0.00162 D121 3.13691 0.00031 0.00007 0.00868 0.00875 -3.13752 D122 0.00033 0.00001 -0.00001 0.00108 0.00107 0.00140 D123 -0.00529 0.00025 0.00005 0.00712 0.00717 0.00188 D124 3.14132 -0.00005 -0.00004 -0.00048 -0.00052 3.14081 Item Value Threshold Converged? Maximum Force 0.003021 0.000002 NO RMS Force 0.000621 0.000001 NO Maximum Displacement 0.275459 0.000006 NO RMS Displacement 0.060714 0.000004 NO Predicted change in Energy=-2.886967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973179 7.922599 6.654412 2 9 0 -2.030602 10.770105 2.831799 3 9 0 2.356411 9.486088 -0.085749 4 8 0 1.101476 8.383679 4.414987 5 7 0 1.155794 11.153514 5.098929 6 7 0 2.183789 10.861502 5.926211 7 7 0 2.735246 12.575829 4.562091 8 7 0 -0.482995 7.370737 6.486030 9 7 0 3.738420 4.297925 12.052022 10 6 0 3.104533 11.738908 5.566474 11 6 0 1.502683 12.173541 4.294250 12 6 0 -0.068677 10.382061 5.131620 13 6 0 -0.036628 9.167325 4.161352 14 6 0 -1.338340 8.317193 4.356804 15 6 0 -1.359066 7.096415 3.427597 16 6 0 -1.467372 7.867195 5.787632 17 6 0 -2.198666 7.244432 8.024843 18 6 0 -0.871178 7.020036 7.762203 19 6 0 2.962680 4.763427 11.320271 20 6 0 0.113359 6.446180 8.689833 21 6 0 -0.136142 6.390292 10.070332 22 6 0 0.791899 5.836366 10.936450 23 6 0 2.000407 5.331805 10.431032 24 6 0 2.265980 5.388662 9.055025 25 6 0 1.327552 5.941725 8.198273 26 6 0 0.064612 9.660612 2.721550 27 6 0 1.178619 9.343439 1.941517 28 6 0 1.267997 9.806752 0.637578 29 6 0 0.279824 10.586066 0.055424 30 6 0 -0.838304 10.905756 0.818853 31 6 0 -0.925344 10.442351 2.122097 32 1 0 4.071144 11.780224 6.051437 33 1 0 0.834354 12.590324 3.554049 34 1 0 0.925075 7.913600 5.254351 35 1 0 -2.195451 8.953975 4.122909 36 1 0 -2.757822 7.030982 8.924775 37 1 0 -1.055825 6.796831 10.477534 38 1 0 0.590303 5.800145 12.001572 39 1 0 3.199449 4.997455 8.664437 40 1 0 1.527251 5.978301 7.133288 41 1 0 1.969256 8.733890 2.360713 42 1 0 0.382771 10.930009 -0.967708 43 1 0 -1.644337 11.508291 0.415035 44 1 0 -0.906143 11.039799 4.897196 45 1 0 -0.184437 10.027973 6.156768 46 1 0 -0.483357 6.468077 3.606479 47 1 0 -2.258222 6.501477 3.604907 48 1 0 -1.358158 7.409142 2.380474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.858921 0.000000 3 F 8.733773 5.422792 0.000000 4 O 4.672305 4.243987 4.800708 0.000000 5 N 5.468707 3.929376 5.576977 2.853543 0.000000 6 N 5.980113 5.229228 6.169702 3.097548 1.351459 7 N 7.656140 5.382179 5.593963 4.501662 2.192224 8 N 2.556153 5.225341 7.464933 2.797467 4.349607 9 N 9.344411 12.656351 13.272244 9.053792 10.100226 10 C 7.258540 5.898019 6.130457 4.073784 2.087790 11 C 6.608647 4.073389 5.209189 3.812951 1.344729 12 C 4.099266 3.047770 5.822779 2.424118 1.447597 13 C 4.048213 2.883149 4.885295 1.404889 2.499173 14 C 2.847351 2.970126 5.895234 2.441415 3.849177 15 C 3.701388 3.781790 5.644370 2.947246 5.057462 16 C 1.738342 4.181035 7.192964 2.958021 4.260891 17 C 1.714019 6.279038 9.568461 5.021940 5.924044 18 C 2.541698 6.302076 8.836803 4.117613 5.318579 19 C 8.184439 11.535476 12.359951 8.015812 9.099624 20 C 3.981139 7.590089 9.554222 4.796309 6.011677 21 C 4.697367 8.669954 10.906088 6.122762 7.005158 22 C 6.071576 9.899174 11.715675 7.008146 7.904500 23 C 6.761037 10.177056 11.313155 6.805498 7.939583 24 C 6.295440 9.281653 10.017526 5.644125 7.079317 25 C 4.980327 7.961751 9.068962 4.508603 6.066150 26 C 5.264624 2.373404 3.628186 2.360800 3.011870 27 C 6.439534 3.623131 2.348904 2.654270 3.639525 28 C 7.598678 4.077181 1.345612 4.040011 4.661546 29 C 7.824495 3.616655 2.354166 4.952920 5.150365 30 C 6.892798 2.343486 3.611090 4.801646 4.728304 31 C 5.575361 1.353770 4.069268 3.688289 3.701136 32 H 8.054026 6.972640 6.772623 4.799313 3.130384 33 H 6.774748 3.470275 5.020066 4.302142 2.134104 34 H 4.142057 4.771205 5.747878 0.978071 3.251835 35 H 2.842025 2.234383 6.222170 3.358613 4.125703 36 H 2.448654 7.185697 10.647651 6.087870 6.851916 37 H 4.422654 8.671468 11.421839 6.627708 7.266453 38 H 6.767225 10.754273 12.759650 8.030705 8.753561 39 H 7.120253 9.731217 9.870375 5.824588 7.401786 40 H 4.925798 7.356800 8.068864 3.654625 5.573099 41 H 6.597099 4.512976 2.588604 2.257373 3.743544 42 H 8.854582 4.504019 2.599618 5.997812 6.119771 43 H 7.317980 2.556339 4.510663 5.770816 5.468589 44 H 4.132479 2.367067 6.155324 3.364228 2.074900 45 H 3.529495 3.874855 6.761551 2.718653 2.045014 46 H 4.195801 4.636975 5.550245 2.614367 5.183391 47 H 3.439511 4.344041 6.619946 3.935288 5.960625 48 H 4.597660 3.457159 4.918738 3.337479 5.265954 6 7 8 9 10 6 N 0.000000 7 N 2.259169 0.000000 8 N 4.428384 6.414952 0.000000 9 N 9.111695 11.208440 7.631696 0.000000 10 C 1.321749 1.358527 5.726854 9.891025 0.000000 11 C 2.201964 1.323928 5.640368 11.278602 2.091263 12 C 2.436153 3.605408 3.327786 9.970088 3.478418 13 C 3.303818 4.411550 2.971717 10.011229 4.295846 14 C 4.619734 5.896798 2.482135 10.057056 5.736772 15 C 5.742019 6.933574 3.193237 10.401760 6.786107 16 C 4.723987 6.429244 1.305078 8.892836 5.995113 17 C 6.057505 8.047232 2.308121 7.755583 7.373453 18 C 5.240282 7.356211 1.379237 6.860089 6.549446 19 C 8.178575 10.332394 6.483875 1.163582 9.043430 20 C 5.605298 7.841246 2.463167 5.390768 6.834871 21 C 6.522848 8.766211 3.732131 4.828801 7.706777 22 C 7.231310 9.477838 4.877078 3.506178 8.308123 23 C 7.134746 9.352023 5.087983 2.591757 8.119974 24 C 6.304619 8.488936 4.252672 3.512802 7.293749 25 C 5.486311 7.695112 2.872618 4.833812 6.609943 26 C 4.025283 4.361005 4.440125 11.371586 4.653388 27 C 4.380943 4.442841 5.225430 11.585858 4.752654 28 C 5.469992 5.022191 6.573016 12.912773 5.603580 29 C 6.177951 5.504389 7.230002 13.979305 6.299182 30 C 5.934653 5.437944 6.688759 13.812817 6.227360 31 C 4.930890 4.889296 5.354848 12.574103 5.457535 32 H 2.102817 2.153083 6.353946 9.597006 1.082235 33 H 3.230626 2.151685 6.129927 12.223462 3.150948 34 H 3.275040 5.048992 1.947921 8.197338 4.413664 35 H 5.105713 6.133717 3.320164 10.943512 6.158698 36 H 6.934248 8.941596 3.352275 7.710410 8.234680 37 H 6.908777 9.097335 4.073034 5.631014 8.114876 38 H 8.066385 10.288662 5.834376 3.488531 9.110475 39 H 6.551069 8.629976 4.892681 3.500794 7.419810 40 H 5.072843 7.183153 2.529607 5.648617 6.174732 41 H 4.157587 4.493695 4.988984 10.804128 4.538268 42 H 7.125621 6.230693 8.305190 14.991940 7.124453 43 H 6.741361 6.125231 7.438081 14.709960 7.010155 44 H 3.261646 3.966282 4.020629 10.872734 4.125797 45 H 2.521194 4.190359 2.694152 9.109131 3.754073 46 H 5.638884 6.969737 3.017716 9.688145 6.670546 47 H 6.643022 7.921406 3.493982 10.590991 7.748391 48 H 6.085756 6.943346 4.197972 11.366336 6.986635 11 12 13 14 15 11 C 0.000000 12 C 2.525819 0.000000 13 C 3.380011 1.555002 0.000000 14 C 4.790276 2.544811 1.566966 0.000000 15 C 5.892191 3.919728 2.564354 1.534326 0.000000 16 C 5.440223 2.951482 2.526292 1.505461 2.485075 17 C 7.205097 4.769938 4.826851 3.917331 4.675629 18 C 6.649851 4.343637 4.274746 3.673907 4.362646 19 C 10.315345 8.891433 8.924141 8.922886 9.295947 20 C 7.352145 5.308971 5.285288 4.937940 5.502905 21 C 8.336356 6.350563 6.529768 6.148384 6.791177 22 C 9.207812 7.422936 7.594978 7.347391 7.911842 23 C 9.204193 7.607230 7.626900 7.546920 7.965425 24 C 8.323592 6.765926 6.597601 6.606110 6.908352 25 C 7.355786 5.574082 5.344363 5.244684 5.595585 26 C 3.294882 2.519264 1.525323 2.539115 3.016698 27 C 3.694570 3.579279 2.536830 3.636190 3.701000 28 C 4.362112 4.723780 3.811548 4.779584 4.693783 29 C 4.688615 5.092233 4.355641 5.125242 5.122029 30 C 4.377886 4.412091 3.851899 4.412233 4.646270 31 C 3.689252 3.129655 2.563994 3.111395 3.617698 32 H 3.136781 4.465315 5.222399 6.642806 7.636085 33 H 1.080865 2.860178 3.583901 4.860521 5.916935 34 H 4.404829 2.663814 1.921288 2.468101 3.036795 35 H 4.906237 2.753197 2.169681 1.093087 2.152564 36 H 8.126474 5.731427 5.887195 4.953345 5.672721 37 H 8.584170 6.512076 6.822915 6.313054 7.062813 38 H 10.042681 8.283988 8.555700 8.276332 8.887824 39 H 8.571684 7.221872 6.938140 7.082930 7.253288 40 H 6.814818 5.093797 4.631198 4.625028 4.828369 41 H 3.973343 3.814127 2.730153 3.885641 3.859702 42 H 5.521665 6.140509 5.439688 6.175715 6.086801 43 H 5.039306 5.098752 4.701036 5.080776 5.349913 44 H 2.729717 1.090377 2.191730 2.809164 4.232628 45 H 3.304362 1.090737 2.178130 2.738272 4.173987 46 H 6.080272 4.221052 2.791665 2.170993 1.092554 47 H 6.840462 4.709978 3.514521 2.169875 1.092644 48 H 5.877623 4.250860 2.830049 2.175047 1.092824 16 17 18 19 20 16 C 0.000000 17 C 2.434695 0.000000 18 C 2.229811 1.371700 0.000000 19 C 7.737496 6.607173 5.696543 0.000000 20 C 3.597328 2.534735 1.469395 4.227232 0.000000 21 C 4.721752 3.027803 2.502862 3.716415 1.403978 22 C 5.978202 4.404950 3.773956 2.451695 2.424784 23 C 6.325729 5.203854 4.268345 1.428206 2.799027 24 C 5.545890 4.943503 3.764907 2.451051 2.426002 25 C 4.162959 3.763156 2.487433 3.716033 1.403699 26 C 3.868355 6.251821 5.766847 10.311121 6.779037 27 C 4.896240 7.267651 6.593956 10.588693 7.420826 28 C 6.145501 8.553065 7.943686 11.934279 8.801446 29 C 6.580513 8.990054 8.569470 12.961390 9.577024 30 C 5.858100 8.196473 7.956759 12.745802 9.096472 31 C 4.512357 6.833040 6.597421 11.487964 7.757799 32 H 6.786497 7.986129 7.071962 8.844475 7.146833 33 H 5.709183 7.600379 7.186480 11.229616 8.040312 34 H 2.451600 4.228614 3.211589 7.132378 3.822923 35 H 2.117190 4.260004 4.328774 9.796379 5.698810 36 H 3.493735 1.080784 2.216105 6.603359 2.939536 37 H 4.828068 2.742650 2.730740 4.581847 2.164676 38 H 6.864385 5.067415 4.647183 2.677150 3.407705 39 H 6.187943 5.881976 4.634098 2.676617 3.409311 40 H 3.787675 4.034900 2.689462 4.589902 2.154259 41 H 4.930045 7.188354 6.338884 9.850134 6.981098 42 H 7.644506 10.055509 9.647363 13.988463 10.651075 43 H 6.492587 8.740535 8.644252 13.625050 9.858334 44 H 3.342643 5.085037 4.936393 9.778370 6.043576 45 H 2.539910 3.910873 3.478034 8.017578 4.397083 46 H 2.771866 4.802807 4.210119 8.618793 5.118304 47 H 2.693496 4.482339 4.413152 9.476576 5.611054 48 H 3.439544 5.708982 5.417708 10.275671 6.549860 21 22 23 24 25 21 C 0.000000 22 C 1.385011 0.000000 23 C 2.411501 1.403752 0.000000 24 C 2.793618 2.431689 1.402554 0.000000 25 C 2.418309 2.792067 2.410383 1.385839 0.000000 26 C 8.046110 9.090565 9.051076 7.950376 6.739409 27 C 8.747989 9.662191 9.425519 8.211249 7.123260 28 C 10.130186 11.047959 10.792281 9.558709 8.491531 29 C 10.866275 11.883543 11.756738 10.580673 9.432583 30 C 10.318543 11.433374 11.468269 10.387947 9.153599 31 C 8.956364 10.092414 10.184110 9.153677 7.889936 32 H 7.931213 8.363387 8.065414 7.289185 6.798843 33 H 9.046778 10.005877 10.066710 9.174651 8.125018 34 H 5.161427 6.051354 5.883879 4.755887 3.566084 35 H 6.795960 8.066480 8.397485 7.545966 6.172017 36 H 2.931892 4.251407 5.272262 5.287038 4.290055 37 H 1.084852 2.132412 3.389544 3.878255 3.406864 38 H 2.146086 1.084638 2.162020 3.414580 3.876683 39 H 3.878493 3.414983 2.161099 1.084881 2.147779 40 H 3.400418 3.876200 3.393663 2.141604 1.084164 41 H 8.328468 9.128257 8.758150 7.489486 6.502697 42 H 11.946407 12.954596 12.801871 11.606385 10.478110 43 H 11.031470 12.198613 12.318820 11.286712 10.019859 44 H 6.998010 8.150561 8.464783 7.699691 6.471233 45 H 5.343317 6.431808 6.715420 5.993967 4.811577 46 H 6.473640 7.466847 7.350831 6.197632 4.963971 47 H 6.805682 7.968509 8.130192 7.170115 5.854068 48 H 7.852725 8.961087 8.966982 7.859156 6.573670 26 27 28 29 30 26 C 0.000000 27 C 1.396447 0.000000 28 C 2.410899 1.386688 0.000000 29 C 2.830373 2.430905 1.386621 0.000000 30 C 2.446610 2.787327 2.382682 1.391127 0.000000 31 C 1.396593 2.380521 2.723698 2.396711 1.385917 32 H 5.624340 5.585343 6.407972 7.193907 7.228230 33 H 3.141460 3.641571 4.054889 4.070004 3.621720 34 H 3.194922 3.617125 5.001621 5.881094 5.633485 35 H 2.751550 4.036646 4.987007 5.033402 4.070391 36 H 7.304867 8.343196 9.622357 10.026530 9.187187 37 H 8.343375 9.183765 10.549148 11.169720 10.498605 38 H 10.064709 10.682030 12.068660 12.872913 12.375840 39 H 8.178640 8.256452 9.554597 10.671078 10.619071 40 H 5.929769 6.196789 7.544436 8.537197 8.351513 41 H 2.148648 1.082766 2.147556 3.405745 3.869978 42 H 3.914488 3.407956 2.149947 1.084294 2.164119 43 H 3.413860 3.871152 3.380303 2.163843 1.084346 44 H 2.752809 3.994985 4.938789 5.005512 4.081109 45 H 3.463770 4.482728 5.711389 6.144380 5.448980 46 H 3.357923 3.715101 4.798788 5.490926 5.252604 47 H 4.019454 4.759779 5.671341 5.976987 5.401476 48 H 2.685093 3.220160 3.960166 4.263999 3.864611 31 32 33 34 35 31 C 0.000000 32 H 6.495730 0.000000 33 H 3.124229 4.167735 0.000000 34 H 4.430536 5.048156 4.977047 0.000000 35 H 2.798514 7.139826 4.767216 3.478538 0.000000 36 H 7.827633 8.800349 8.523773 5.273970 5.203084 37 H 9.117026 8.408944 9.223447 5.696734 6.806856 38 H 11.020494 9.125881 10.840975 7.078401 8.931988 39 H 9.458490 7.320764 9.453116 5.030444 8.086068 40 H 7.145278 6.426827 7.550490 2.763766 5.636979 41 H 3.369642 5.226808 4.193344 3.183760 4.527534 42 H 3.390556 7.974670 4.838064 6.935909 6.038735 43 H 2.137111 8.031793 4.143443 6.553065 4.536142 44 H 2.838747 5.162740 2.690260 3.640609 2.571477 45 H 4.123011 4.603416 3.791797 2.552635 3.055198 46 H 4.265395 7.412166 6.262668 2.605513 3.062296 47 H 4.416535 8.597183 6.829398 3.853328 2.507392 48 H 3.074808 7.877794 5.747089 3.704969 2.474601 36 37 38 39 40 36 H 0.000000 37 H 2.315747 0.000000 38 H 4.710794 2.454753 0.000000 39 H 6.300166 4.963107 4.311430 0.000000 40 H 4.762291 4.304214 4.960827 2.470369 0.000000 41 H 8.266322 8.876153 10.171261 7.430428 5.528663 42 H 11.087243 12.253419 13.948506 11.657920 9.563231 43 H 9.679970 11.126459 13.108181 11.571772 9.261463 44 H 5.976681 7.011801 8.953518 8.219362 6.044855 45 H 4.823498 5.465219 7.255101 6.560884 4.503700 46 H 5.811568 6.902695 8.489786 6.427187 4.089108 47 H 5.369448 6.983266 8.894378 7.592569 5.201249 48 H 6.702980 8.125805 9.947407 8.128727 5.741265 41 42 43 44 45 41 H 0.000000 42 H 4.291650 0.000000 43 H 4.953890 2.521023 0.000000 44 H 4.474246 6.005868 4.566638 0.000000 45 H 4.552261 7.203718 6.106566 1.769512 0.000000 46 H 3.563868 6.448426 6.077578 4.769207 4.389327 47 H 4.939965 6.891701 5.968277 4.908614 4.821697 48 H 3.581485 5.161169 4.554984 4.440706 4.743026 46 47 48 46 H 0.000000 47 H 1.775180 0.000000 48 H 1.775941 1.770086 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319151 0.0724381 0.0651204 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5307187406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-11457.chk" B after Tr= 0.022959 0.004771 -0.006448 Rot= 1.000000 -0.000080 0.000576 -0.000411 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1367 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3099 757. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.20976520 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000095806 0.000661339 -0.000239480 2 9 -0.000012328 0.001158000 0.000178810 3 9 -0.000571373 0.000124728 0.000281954 4 8 -0.001041627 -0.000901469 0.001564725 5 7 0.001217378 -0.000323853 0.001202555 6 7 -0.000373298 -0.001577432 0.001003932 7 7 -0.000598705 0.000588614 -0.000777242 8 7 0.000108376 0.000080439 -0.000962342 9 7 -0.000207197 0.000396717 -0.000727725 10 6 -0.002687505 0.000200997 -0.001396972 11 6 0.001658177 0.000814762 0.000492459 12 6 0.001389002 0.000030108 -0.000456700 13 6 -0.001051152 -0.000020170 0.000030948 14 6 0.000284638 0.000039484 0.000604632 15 6 0.000152416 0.000004266 0.000189918 16 6 -0.000112139 -0.000801212 0.000101539 17 6 -0.000062395 -0.000164457 -0.000219883 18 6 0.000673795 -0.000144447 -0.000236398 19 6 0.000285836 -0.000727271 0.001445767 20 6 0.000411459 -0.000089157 0.000044341 21 6 0.000378437 -0.000230268 -0.000772603 22 6 0.000545219 -0.000151907 -0.000620263 23 6 0.000140358 0.000141601 -0.000284374 24 6 -0.000691937 0.000196655 0.000625279 25 6 -0.000753712 0.000264043 0.000199270 26 6 -0.000285647 -0.001017029 -0.000488636 27 6 0.000011045 0.000128455 0.000353490 28 6 0.000374399 0.000062495 -0.000157966 29 6 0.000298835 -0.000185635 -0.000133702 30 6 0.000017610 -0.000081508 0.000199431 31 6 0.000028397 -0.000001337 -0.000146960 32 1 -0.000277836 -0.000062063 -0.000149323 33 1 0.000248542 0.000168093 -0.000301515 34 1 0.000567085 0.001075025 -0.000129209 35 1 0.000221617 -0.000108361 0.000146353 36 1 0.000083413 -0.000021598 -0.000132725 37 1 -0.000113809 0.000135766 -0.000090721 38 1 0.000292483 -0.000111516 0.000025395 39 1 -0.000017222 0.000020847 0.000263925 40 1 -0.000173379 0.000150877 -0.000018866 41 1 0.000020193 0.000012512 0.000067868 42 1 0.000065633 -0.000033289 0.000092084 43 1 -0.000075982 0.000004025 0.000055952 44 1 -0.000424722 0.000446765 -0.000645538 45 1 0.000227494 -0.000006711 0.000068681 46 1 -0.000107402 -0.000006503 -0.000172277 47 1 -0.000158398 -0.000184218 -0.000005367 48 1 0.000191734 0.000044797 0.000027479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687505 RMS 0.000561023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002382228 RMS 0.000525176 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= 5.44D-05 DEPred=-2.89D-04 R=-1.89D-01 Trust test=-1.89D-01 RLast= 1.85D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00208 0.00288 0.00314 0.00585 0.00773 Eigenvalues --- 0.01051 0.01168 0.01254 0.01450 0.01528 Eigenvalues --- 0.01690 0.01701 0.01706 0.01792 0.01830 Eigenvalues --- 0.02001 0.02062 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02172 0.02173 0.02176 0.02199 Eigenvalues --- 0.02204 0.02209 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02259 0.02260 0.02341 0.02455 Eigenvalues --- 0.02488 0.02523 0.02551 0.04183 0.04453 Eigenvalues --- 0.04798 0.05376 0.05435 0.05543 0.05618 Eigenvalues --- 0.05835 0.06613 0.07215 0.09560 0.12605 Eigenvalues --- 0.14937 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16058 0.16475 Eigenvalues --- 0.17422 0.17679 0.19574 0.21948 0.22105 Eigenvalues --- 0.22293 0.22679 0.23319 0.23513 0.23694 Eigenvalues --- 0.23725 0.24365 0.24623 0.24854 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25879 0.27191 0.28221 0.29027 0.29217 Eigenvalues --- 0.30318 0.31377 0.33305 0.34057 0.34423 Eigenvalues --- 0.34490 0.34534 0.34570 0.34705 0.35098 Eigenvalues --- 0.35329 0.35415 0.35424 0.35450 0.35486 Eigenvalues --- 0.35499 0.35668 0.35799 0.35840 0.35927 Eigenvalues --- 0.36078 0.38448 0.41003 0.41592 0.42360 Eigenvalues --- 0.42832 0.43006 0.44298 0.45369 0.45897 Eigenvalues --- 0.46623 0.46644 0.46872 0.46887 0.47450 Eigenvalues --- 0.47698 0.48018 0.48214 0.49042 0.51621 Eigenvalues --- 0.52039 0.53616 0.54176 0.56191 0.59284 Eigenvalues --- 0.62369 0.63943 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.62346730D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38067 0.33912 0.28021 Iteration 1 RMS(Cart)= 0.11022618 RMS(Int)= 0.00112329 Iteration 2 RMS(Cart)= 0.00344109 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28499 -0.00045 0.00244 -0.00568 -0.00323 3.28176 R2 3.23903 0.00039 0.00160 -0.00242 -0.00083 3.23820 R3 2.55825 0.00038 0.00230 -0.00410 -0.00180 2.55646 R4 2.54284 -0.00064 -0.00445 0.00813 0.00368 2.54652 R5 2.65486 -0.00022 -0.00414 0.00780 0.00367 2.65852 R6 1.84829 -0.00073 -0.00368 0.00706 0.00338 1.85166 R7 2.55389 -0.00140 -0.00089 0.00032 -0.00056 2.55332 R8 2.54117 0.00109 0.00314 -0.00494 -0.00181 2.53936 R9 2.73556 -0.00079 -0.00451 0.00789 0.00338 2.73894 R10 2.49774 -0.00007 -0.00036 0.00061 0.00025 2.49799 R11 2.56724 -0.00016 -0.00046 0.00068 0.00022 2.56746 R12 2.50186 -0.00223 -0.00417 0.00612 0.00194 2.50381 R13 2.46624 -0.00054 -0.00172 0.00319 0.00147 2.46770 R14 2.60638 -0.00057 -0.00094 0.00138 0.00044 2.60682 R15 2.19885 -0.00075 -0.00085 0.00136 0.00051 2.19936 R16 2.04513 -0.00032 -0.00052 0.00050 -0.00002 2.04511 R17 2.04254 0.00012 0.00041 -0.00069 -0.00028 2.04226 R18 2.93853 -0.00038 -0.00042 0.00048 0.00006 2.93858 R19 2.06051 0.00073 0.00132 -0.00165 -0.00032 2.06019 R20 2.06119 0.00004 0.00094 -0.00182 -0.00088 2.06031 R21 2.96114 -0.00083 -0.00120 0.00220 0.00100 2.96214 R22 2.88244 -0.00024 0.00017 -0.00125 -0.00107 2.88137 R23 2.89946 0.00009 -0.00010 0.00037 0.00026 2.89972 R24 2.84491 -0.00146 -0.00207 0.00291 0.00084 2.84575 R25 2.06564 -0.00027 0.00073 -0.00159 -0.00085 2.06478 R26 2.06463 -0.00011 -0.00033 0.00046 0.00013 2.06476 R27 2.06480 0.00023 0.00050 -0.00060 -0.00010 2.06470 R28 2.06514 -0.00001 -0.00001 -0.00001 -0.00003 2.06511 R29 2.59214 0.00042 0.00020 -0.00021 -0.00001 2.59213 R30 2.04239 -0.00015 -0.00030 0.00034 0.00004 2.04243 R31 2.77675 0.00012 0.00007 0.00010 0.00018 2.77693 R32 2.69892 0.00063 0.00144 -0.00202 -0.00058 2.69834 R33 2.65313 -0.00066 -0.00142 0.00201 0.00059 2.65372 R34 2.65261 -0.00102 -0.00167 0.00214 0.00047 2.65308 R35 2.61729 0.00035 0.00001 0.00036 0.00037 2.61767 R36 2.05007 0.00011 0.00053 -0.00087 -0.00035 2.04973 R37 2.65271 -0.00090 -0.00123 0.00136 0.00013 2.65283 R38 2.04967 -0.00003 0.00019 -0.00042 -0.00023 2.04944 R39 2.65044 -0.00056 -0.00111 0.00150 0.00039 2.65083 R40 2.61886 0.00043 0.00016 0.00017 0.00032 2.61918 R41 2.05013 -0.00012 0.00004 -0.00027 -0.00022 2.04990 R42 2.04877 -0.00001 0.00009 -0.00019 -0.00010 2.04867 R43 2.63890 -0.00033 -0.00056 0.00060 0.00005 2.63895 R44 2.63918 0.00048 -0.00010 0.00060 0.00051 2.63968 R45 2.62046 -0.00022 0.00040 -0.00105 -0.00065 2.61981 R46 2.04613 0.00003 -0.00004 0.00016 0.00012 2.04625 R47 2.62033 -0.00033 0.00026 -0.00082 -0.00056 2.61977 R48 2.62885 0.00019 -0.00001 0.00027 0.00026 2.62911 R49 2.04902 -0.00009 -0.00008 0.00001 -0.00006 2.04896 R50 2.61900 -0.00012 -0.00045 0.00078 0.00033 2.61933 R51 2.04912 0.00004 0.00016 -0.00025 -0.00009 2.04902 A1 1.56543 -0.00081 -0.00160 0.00217 0.00058 1.56602 A2 1.85138 0.00007 0.00581 -0.01059 -0.00478 1.84659 A3 1.91132 0.00094 0.00020 0.00186 0.00206 1.91338 A4 2.11115 -0.00053 -0.00402 0.00638 0.00236 2.11351 A5 2.26004 -0.00041 0.00372 -0.00799 -0.00427 2.25577 A6 1.79245 -0.00206 -0.00216 -0.00056 -0.00272 1.78973 A7 1.78795 -0.00124 -0.00071 -0.00208 -0.00279 1.78515 A8 1.96015 -0.00018 0.00026 -0.00016 0.00012 1.96027 A9 2.00513 0.00211 0.00240 0.00065 0.00304 2.00817 A10 2.12418 -0.00109 -0.00097 -0.00089 -0.00186 2.12232 A11 2.15384 -0.00102 -0.00142 0.00023 -0.00119 2.15265 A12 1.92793 0.00025 0.00027 0.00013 0.00041 1.92834 A13 2.14454 0.00025 0.00038 0.00030 0.00068 2.14522 A14 2.21059 -0.00050 -0.00060 -0.00057 -0.00117 2.20943 A15 1.96577 0.00096 0.00060 0.00121 0.00181 1.96758 A16 1.90006 -0.00033 0.00316 -0.00727 -0.00411 1.89594 A17 1.85876 -0.00036 -0.00234 0.00322 0.00088 1.85964 A18 1.93147 -0.00048 -0.00353 0.00581 0.00229 1.93376 A19 1.91244 -0.00013 0.00064 -0.00151 -0.00087 1.91157 A20 1.89270 0.00033 0.00160 -0.00173 -0.00013 1.89257 A21 1.91749 -0.00012 0.00222 -0.00557 -0.00334 1.91414 A22 1.92605 -0.00096 -0.00361 0.00683 0.00323 1.92928 A23 1.87239 0.00056 -0.00051 0.00024 -0.00028 1.87211 A24 1.90590 0.00102 0.00141 0.00060 0.00202 1.90792 A25 1.91529 -0.00089 -0.00132 0.00141 0.00009 1.91538 A26 1.92659 0.00037 0.00176 -0.00357 -0.00181 1.92478 A27 1.94695 0.00050 -0.00183 0.00275 0.00094 1.94789 A28 1.93042 -0.00067 -0.00421 0.00863 0.00443 1.93485 A29 1.88456 0.00004 0.00176 -0.00348 -0.00174 1.88282 A30 1.91411 -0.00055 -0.00102 -0.00124 -0.00224 1.91186 A31 1.90004 -0.00017 0.00280 -0.00579 -0.00299 1.89705 A32 1.88630 0.00088 0.00278 -0.00127 0.00150 1.88780 A33 1.92581 0.00021 -0.00245 0.00508 0.00263 1.92844 A34 1.92417 0.00013 0.00238 -0.00387 -0.00150 1.92267 A35 1.93113 -0.00015 -0.00032 -0.00002 -0.00034 1.93080 A36 1.89640 -0.00012 0.00081 -0.00162 -0.00081 1.89558 A37 1.89736 -0.00012 -0.00155 0.00227 0.00072 1.89808 A38 1.88808 0.00005 0.00116 -0.00192 -0.00076 1.88732 A39 1.98085 0.00096 0.00086 -0.00092 -0.00007 1.98078 A40 2.13960 0.00142 -0.00141 0.00448 0.00304 2.14264 A41 2.16237 -0.00238 0.00069 -0.00411 -0.00344 2.15893 A42 1.92724 0.00041 0.00048 0.00004 0.00051 1.92775 A43 2.10611 -0.00019 0.00139 -0.00307 -0.00168 2.10444 A44 2.24953 -0.00023 -0.00188 0.00307 0.00119 2.25072 A45 1.99100 -0.00039 0.00002 -0.00123 -0.00120 1.98979 A46 2.08846 0.00019 -0.00054 0.00173 0.00119 2.08965 A47 2.20365 0.00020 0.00049 -0.00048 0.00001 2.20366 A48 2.11439 0.00021 0.00131 -0.00220 -0.00089 2.11350 A49 2.09306 0.00017 -0.00030 0.00109 0.00079 2.09386 A50 2.07573 -0.00038 -0.00101 0.00111 0.00010 2.07583 A51 2.10800 0.00026 0.00060 -0.00061 -0.00001 2.10799 A52 2.09996 -0.00029 -0.00157 0.00227 0.00070 2.10066 A53 2.07509 0.00002 0.00093 -0.00161 -0.00067 2.07442 A54 2.08916 0.00028 0.00142 -0.00216 -0.00074 2.08842 A55 2.09776 0.00018 0.00179 -0.00277 -0.00099 2.09678 A56 2.09622 -0.00046 -0.00322 0.00494 0.00173 2.09795 A57 2.09315 0.00013 0.00084 -0.00124 -0.00040 2.09275 A58 2.09370 0.00055 0.00218 -0.00320 -0.00102 2.09268 A59 2.09633 -0.00068 -0.00301 0.00444 0.00142 2.09775 A60 2.08803 0.00049 0.00235 -0.00352 -0.00117 2.08686 A61 2.09615 -0.00048 -0.00311 0.00475 0.00164 2.09779 A62 2.09900 -0.00000 0.00076 -0.00124 -0.00048 2.09852 A63 2.10908 0.00003 -0.00037 0.00077 0.00041 2.10949 A64 2.08426 -0.00024 -0.00210 0.00344 0.00134 2.08560 A65 2.08980 0.00021 0.00248 -0.00423 -0.00176 2.08804 A66 2.10222 -0.00125 -0.00156 0.00062 -0.00093 2.10129 A67 2.14020 0.00112 0.00066 0.00053 0.00121 2.14142 A68 2.04075 0.00013 0.00082 -0.00112 -0.00029 2.04046 A69 2.09530 0.00007 0.00029 -0.00059 -0.00031 2.09499 A70 2.08762 -0.00008 -0.00163 0.00294 0.00131 2.08893 A71 2.10027 0.00001 0.00134 -0.00235 -0.00101 2.09926 A72 2.06915 0.00005 0.00177 -0.00333 -0.00156 2.06759 A73 2.07680 -0.00009 -0.00032 0.00048 0.00016 2.07696 A74 2.13723 0.00004 -0.00145 0.00285 0.00140 2.13864 A75 2.06185 -0.00000 0.00118 -0.00232 -0.00113 2.06071 A76 2.10223 -0.00007 -0.00253 0.00474 0.00220 2.10443 A77 2.11911 0.00007 0.00135 -0.00242 -0.00107 2.11804 A78 2.08253 0.00012 -0.00021 0.00066 0.00045 2.08298 A79 2.11857 0.00003 0.00143 -0.00264 -0.00121 2.11736 A80 2.08209 -0.00015 -0.00122 0.00198 0.00076 2.08285 A81 2.08199 0.00076 0.00125 -0.00118 0.00007 2.08205 A82 2.05250 -0.00039 -0.00063 0.00068 0.00005 2.05255 A83 2.14869 -0.00036 -0.00062 0.00050 -0.00011 2.14858 A84 3.13286 0.00079 0.00648 0.00271 0.00919 3.14205 A85 3.14675 -0.00032 -0.00410 0.00327 -0.00083 3.14592 D1 0.00594 -0.00018 -0.00502 0.00825 0.00323 0.00917 D2 3.11953 -0.00033 0.00202 -0.01314 -0.01115 3.10838 D3 0.00273 0.00015 0.00353 -0.00483 -0.00131 0.00143 D4 -3.11468 0.00008 0.00398 -0.00652 -0.00254 -3.11722 D5 1.28147 -0.00012 -0.04173 0.06704 0.02531 1.30678 D6 -0.82102 -0.00070 -0.04263 0.06552 0.02289 -0.79812 D7 -2.92061 -0.00093 -0.04238 0.06577 0.02339 -2.89722 D8 0.00150 0.00008 0.00148 -0.00197 -0.00048 0.00102 D9 3.10716 0.00011 -0.00086 0.00435 0.00349 3.11065 D10 -0.00270 -0.00007 -0.00127 0.00120 -0.00007 -0.00276 D11 -3.12863 -0.00010 -0.00603 0.01043 0.00441 -3.12422 D12 -3.10436 -0.00011 0.00157 -0.00623 -0.00466 -3.10902 D13 0.05290 -0.00014 -0.00318 0.00300 -0.00018 0.05271 D14 -1.57022 -0.00011 -0.01211 0.02410 0.01198 -1.55823 D15 2.56400 0.00008 -0.01029 0.02108 0.01080 2.57480 D16 0.52655 0.00005 -0.01250 0.02505 0.01255 0.53910 D17 1.52748 -0.00004 -0.01512 0.03213 0.01701 1.54449 D18 -0.62149 0.00016 -0.01330 0.02912 0.01582 -0.60567 D19 -2.65894 0.00012 -0.01551 0.03309 0.01758 -2.64136 D20 0.00013 -0.00007 -0.00128 0.00218 0.00090 0.00103 D21 3.13257 0.00002 -0.00001 0.00040 0.00039 3.13296 D22 -0.00168 0.00003 0.00056 -0.00149 -0.00093 -0.00262 D23 -3.13394 -0.00006 -0.00074 0.00033 -0.00042 -3.13436 D24 0.00256 0.00002 0.00044 0.00012 0.00056 0.00312 D25 3.12776 0.00007 0.00542 -0.00953 -0.00410 3.12366 D26 -0.01293 0.00015 0.00504 -0.00926 -0.00422 -0.01715 D27 -3.12609 0.00023 -0.00207 0.01229 0.01019 -3.11590 D28 0.01530 -0.00004 -0.00227 0.00548 0.00321 0.01850 D29 -3.13916 -0.00007 -0.00382 0.00701 0.00318 -3.13598 D30 0.93621 0.00029 -0.01821 0.02512 0.00691 0.94312 D31 3.05085 -0.00032 -0.02036 0.03044 0.01008 3.06092 D32 -1.11841 0.00022 -0.01812 0.02730 0.00918 -1.10924 D33 3.06754 0.00020 -0.01627 0.02080 0.00453 3.07208 D34 -1.10101 -0.00042 -0.01842 0.02612 0.00770 -1.09330 D35 1.01292 0.00012 -0.01618 0.02299 0.00680 1.01972 D36 -1.12932 0.00023 -0.01608 0.02132 0.00524 -1.12408 D37 0.98531 -0.00039 -0.01823 0.02665 0.00842 0.99373 D38 3.09924 0.00015 -0.01599 0.02351 0.00752 3.10675 D39 -1.02682 -0.00053 -0.01246 -0.07116 -0.08362 -1.11044 D40 1.10865 -0.00136 -0.01795 -0.06475 -0.08270 1.02595 D41 -3.11388 -0.00065 -0.01594 -0.06346 -0.07940 3.08991 D42 -3.13624 -0.00043 -0.01387 -0.06894 -0.08281 3.06414 D43 -1.00078 -0.00126 -0.01936 -0.06253 -0.08189 -1.08266 D44 1.05989 -0.00055 -0.01735 -0.06124 -0.07859 0.98130 D45 1.03991 -0.00021 -0.01424 -0.06884 -0.08307 0.95683 D46 -3.10781 -0.00104 -0.01973 -0.06242 -0.08216 3.09322 D47 -1.04715 -0.00033 -0.01772 -0.06114 -0.07886 -1.12600 D48 -0.03649 0.00032 0.01499 0.00887 0.02386 -0.01263 D49 3.10995 0.00069 0.02332 0.00147 0.02479 3.13474 D50 2.04602 0.00001 0.01662 0.00312 0.01973 2.06576 D51 -1.09072 0.00038 0.02495 -0.00429 0.02066 -1.07005 D52 -2.13574 0.00093 0.01864 0.00250 0.02115 -2.11460 D53 1.01070 0.00131 0.02698 -0.00490 0.02208 1.03278 D54 1.01370 -0.00042 -0.00850 0.01727 0.00877 1.02246 D55 3.10851 -0.00035 -0.00754 0.01602 0.00848 3.11699 D56 -1.08681 -0.00030 -0.00476 0.01112 0.00636 -1.08045 D57 -1.13111 0.00048 -0.00121 0.00527 0.00406 -1.12705 D58 0.96370 0.00055 -0.00025 0.00402 0.00377 0.96747 D59 3.05157 0.00059 0.00252 -0.00087 0.00165 3.05322 D60 3.09157 -0.00017 -0.00564 0.01092 0.00528 3.09685 D61 -1.09680 -0.00010 -0.00468 0.00967 0.00499 -1.09181 D62 0.99106 -0.00006 -0.00190 0.00477 0.00287 0.99393 D63 2.38770 -0.00006 -0.01149 0.01073 -0.00075 2.38695 D64 -0.78483 -0.00016 -0.00372 -0.01283 -0.01653 -0.80137 D65 -1.74093 -0.00026 -0.01730 0.01920 0.00189 -1.73903 D66 1.36973 -0.00036 -0.00952 -0.00436 -0.01389 1.35584 D67 0.32810 -0.00025 -0.01287 0.01079 -0.00209 0.32601 D68 -2.84444 -0.00036 -0.00510 -0.01277 -0.01787 -2.86231 D69 -0.01054 -0.00010 -0.00155 0.00081 -0.00073 -0.01127 D70 -3.13826 -0.00007 0.00014 -0.00085 -0.00071 -3.13897 D71 3.10434 -0.00002 -0.00197 0.00256 0.00059 3.10493 D72 -0.02338 0.00001 -0.00028 0.00089 0.00061 -0.02277 D73 2.85792 0.00005 -0.00010 0.00158 0.00147 2.85939 D74 -0.28408 0.00003 -0.00137 0.00348 0.00211 -0.28197 D75 -0.29825 0.00001 -0.00188 0.00330 0.00143 -0.29682 D76 2.84294 -0.00000 -0.00314 0.00520 0.00207 2.84501 D77 3.13097 -0.00002 -0.00251 0.00450 0.00199 3.13296 D78 -0.02809 -0.00004 -0.00455 0.00762 0.00307 -0.02502 D79 -0.01022 0.00000 -0.00127 0.00262 0.00136 -0.00886 D80 3.11390 -0.00003 -0.00330 0.00574 0.00244 3.11634 D81 -3.13441 0.00002 0.00263 -0.00453 -0.00190 -3.13630 D82 -0.00263 0.00005 0.00397 -0.00676 -0.00278 -0.00542 D83 0.00679 0.00001 0.00140 -0.00267 -0.00127 0.00552 D84 3.13856 0.00003 0.00274 -0.00490 -0.00216 3.13641 D85 0.00693 -0.00002 -0.00015 -0.00010 -0.00025 0.00668 D86 3.13916 -0.00002 -0.00056 0.00055 -0.00000 3.13915 D87 -3.11744 0.00002 0.00188 -0.00321 -0.00133 -3.11876 D88 0.01479 0.00001 0.00148 -0.00256 -0.00108 0.01371 D89 3.13811 0.00002 0.00164 -0.00296 -0.00132 3.13679 D90 -0.00011 0.00002 0.00147 -0.00244 -0.00098 -0.00108 D91 0.00587 0.00002 0.00202 -0.00357 -0.00155 0.00432 D92 -3.13234 0.00002 0.00184 -0.00305 -0.00121 -3.13355 D93 -3.14148 -0.00001 -0.00151 0.00292 0.00141 -3.14008 D94 0.00482 -0.00003 -0.00241 0.00417 0.00175 0.00657 D95 -0.00327 -0.00001 -0.00133 0.00240 0.00107 -0.00221 D96 -3.14016 -0.00004 -0.00224 0.00365 0.00141 -3.13874 D97 -0.00014 -0.00000 -0.00011 0.00018 0.00007 -0.00007 D98 -3.13188 -0.00002 -0.00144 0.00237 0.00094 -3.13094 D99 3.13674 0.00002 0.00079 -0.00106 -0.00027 3.13647 D100 0.00500 -0.00000 -0.00054 0.00114 0.00060 0.00560 D101 -3.13101 0.00008 0.00316 -0.00325 -0.00008 -3.13109 D102 0.01183 0.00017 0.00042 0.00304 0.00346 0.01529 D103 0.00600 -0.00027 -0.00471 0.00375 -0.00096 0.00504 D104 -3.13434 -0.00019 -0.00745 0.01004 0.00258 -3.13176 D105 -0.01294 0.00043 0.00025 0.00431 0.00457 -0.00837 D106 3.13136 -0.00012 -0.00406 0.00445 0.00041 3.13177 D107 3.13335 0.00080 0.00833 -0.00285 0.00547 3.13882 D108 -0.00554 0.00024 0.00402 -0.00271 0.00131 -0.00423 D109 3.13846 0.00012 0.00239 -0.00231 0.00008 3.13854 D110 -0.00259 0.00010 0.00231 -0.00253 -0.00021 -0.00280 D111 -0.00439 0.00004 0.00516 -0.00864 -0.00348 -0.00787 D112 3.13775 0.00002 0.00509 -0.00886 -0.00377 3.13397 D113 3.14044 0.00009 0.00101 -0.00022 0.00079 3.14123 D114 0.00171 -0.00008 -0.00151 0.00167 0.00016 0.00188 D115 -0.00170 0.00011 0.00109 -0.00000 0.00109 -0.00061 D116 -3.14043 -0.00005 -0.00143 0.00189 0.00046 -3.13997 D117 0.00228 -0.00014 -0.00186 0.00112 -0.00074 0.00154 D118 -3.13708 -0.00026 -0.00270 0.00072 -0.00198 -3.13905 D119 3.14098 0.00002 0.00069 -0.00078 -0.00011 3.14087 D120 0.00162 -0.00009 -0.00015 -0.00118 -0.00134 0.00029 D121 -3.13752 -0.00058 -0.00497 0.00042 -0.00455 3.14111 D122 0.00140 -0.00004 -0.00074 0.00028 -0.00046 0.00094 D123 0.00188 -0.00047 -0.00415 0.00080 -0.00335 -0.00147 D124 3.14081 0.00008 0.00008 0.00066 0.00074 3.14155 Item Value Threshold Converged? Maximum Force 0.002382 0.000002 NO RMS Force 0.000525 0.000001 NO Maximum Displacement 0.424315 0.000006 NO RMS Displacement 0.110637 0.000004 NO Predicted change in Energy=-2.922026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968298 7.963901 6.726572 2 9 0 -1.990339 10.794322 2.751373 3 9 0 2.440855 9.283944 0.014109 4 8 0 1.082601 8.474075 4.543421 5 7 0 1.098273 11.283490 5.063514 6 7 0 2.117290 11.043413 5.917682 7 7 0 2.662514 12.707403 4.486401 8 7 0 -0.488772 7.385295 6.511656 9 7 0 3.772975 4.135656 11.944006 10 6 0 3.028460 11.919578 5.531067 11 6 0 1.439705 12.272301 4.220068 12 6 0 -0.119672 10.499283 5.112008 13 6 0 -0.055037 9.232582 4.212332 14 6 0 -1.358560 8.385864 4.414659 15 6 0 -1.400051 7.177859 3.469364 16 6 0 -1.475824 7.914347 5.840027 17 6 0 -2.185268 7.242166 8.069077 18 6 0 -0.864073 7.007869 7.784302 19 6 0 2.986192 4.626608 11.240808 20 6 0 0.124583 6.399434 8.685279 21 6 0 -0.110423 6.312009 10.067000 22 6 0 0.821641 5.727977 10.909002 23 6 0 2.019133 5.224401 10.376901 24 6 0 2.270439 5.310776 8.999542 25 6 0 1.327748 5.894021 8.167565 26 6 0 0.085722 9.645204 2.751233 27 6 0 1.212643 9.270377 2.016599 28 6 0 1.338782 9.660200 0.692183 29 6 0 0.377127 10.419474 0.043631 30 6 0 -0.753062 10.796859 0.761869 31 6 0 -0.877603 10.407506 2.086311 32 1 0 3.987130 11.997077 6.027208 33 1 0 0.774441 12.648071 3.455759 34 1 0 0.871837 8.033961 5.393126 35 1 0 -2.214016 9.029990 4.197516 36 1 0 -2.736874 7.014725 8.970268 37 1 0 -1.021620 6.716058 10.494749 38 1 0 0.630429 5.668013 11.974843 39 1 0 3.194591 4.919286 8.587974 40 1 0 1.516458 5.952411 7.101606 41 1 0 1.983321 8.671159 2.485124 42 1 0 0.507677 10.705471 -0.994052 43 1 0 -1.538900 11.388734 0.305973 44 1 0 -0.955921 11.136557 4.823705 45 1 0 -0.255859 10.201127 6.151838 46 1 0 -0.530837 6.535812 3.630809 47 1 0 -2.304563 6.591376 3.647264 48 1 0 -1.406356 7.504991 2.426686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.976936 0.000000 3 F 8.721159 5.423038 0.000000 4 O 4.629925 4.247110 4.797438 0.000000 5 N 5.506581 3.889062 5.594391 2.857194 0.000000 6 N 6.000075 5.192319 6.168679 3.092034 1.351161 7 N 7.695793 5.321583 5.636542 4.518899 2.192587 8 N 2.555195 5.293004 7.376022 2.743830 4.451039 9 N 9.344615 12.730205 13.061465 8.990476 10.275541 10 C 7.282700 5.846473 6.142367 4.078395 2.085387 11 C 6.653973 4.013314 5.255728 3.828655 1.343772 12 C 4.141214 3.026391 5.832831 2.422853 1.449386 13 C 4.051919 2.884238 4.884383 1.406830 2.502170 14 C 2.848552 2.994383 5.882767 2.446146 3.853995 15 C 3.699549 3.734000 5.579153 2.999556 5.063511 16 C 1.736634 4.254264 7.152446 2.922331 4.310460 17 C 1.713580 6.397951 9.510646 4.962541 6.012267 18 C 2.541761 6.398131 8.745226 4.054949 5.434559 19 C 8.183630 11.613659 12.166633 7.954977 9.275628 20 C 3.981206 7.681092 9.427338 4.730425 6.157861 21 C 4.696238 8.783143 10.788977 6.050434 7.156217 22 C 6.070890 10.006097 11.574344 6.937562 8.069075 23 C 6.760490 10.259072 11.137558 6.742919 8.111265 24 C 6.296810 9.341473 9.826144 5.592354 7.248420 25 C 4.981653 8.022330 8.899968 4.455468 6.223678 26 C 5.287451 2.372867 3.628913 2.361620 3.009300 27 C 6.432029 3.622347 2.349182 2.652515 3.653682 28 C 7.605407 4.075481 1.347561 4.037891 4.669202 29 C 7.866601 3.616252 2.355689 4.952816 5.144492 30 C 6.964955 2.342859 3.612363 4.802616 4.708333 31 C 5.645728 1.352818 4.070451 3.690250 3.679018 32 H 8.070539 6.921550 6.775649 4.800985 3.127844 33 H 6.829917 3.402434 5.093059 4.324375 2.133501 34 H 4.065663 4.773940 5.740915 0.979857 3.274043 35 H 2.846333 2.292210 6.263642 3.361008 4.098716 36 H 2.447174 7.315553 10.591082 6.026198 6.942149 37 H 4.421066 8.805142 11.332546 6.552608 7.406328 38 H 6.765078 10.872895 12.625837 7.956410 8.917338 39 H 7.121495 9.770642 9.650364 5.784067 7.570962 40 H 4.929481 7.393663 7.885825 3.618195 5.722683 41 H 6.558096 4.513168 2.586650 2.255377 3.775669 42 H 8.899812 4.502909 2.602750 5.997773 6.113675 43 H 7.415979 2.556776 4.511516 5.772648 5.440583 44 H 4.211450 2.341305 6.172721 3.364958 2.073357 45 H 3.562699 3.863090 6.766477 2.713150 2.046859 46 H 4.190991 4.586770 5.428048 2.681959 5.219874 47 H 3.436059 4.308841 6.555054 3.977503 5.966656 48 H 4.597748 3.356509 4.877113 3.408020 5.244339 6 7 8 9 10 6 N 0.000000 7 N 2.261570 0.000000 8 N 4.530584 6.508233 0.000000 9 N 9.315309 11.415947 7.631059 0.000000 10 C 1.321880 1.358644 5.821701 10.112840 0.000000 11 C 2.202539 1.324957 5.731773 11.458986 2.089803 12 C 2.439095 3.606624 3.433973 10.115565 3.479020 13 C 3.302473 4.419794 2.981188 10.020535 4.297320 14 C 4.626357 5.903380 2.480941 10.054253 5.742774 15 C 5.771348 6.936473 3.182608 10.384351 6.807806 16 C 4.765244 6.475456 1.305853 8.893085 6.035388 17 C 6.131067 8.136669 2.307411 7.756684 7.450010 18 C 5.353356 7.469784 1.379468 6.859662 6.659863 19 C 8.382485 10.536889 6.484644 1.163850 9.262308 20 C 5.761685 7.991380 2.464298 5.390246 6.989531 21 C 6.675756 8.929352 3.733037 4.831195 7.865882 22 C 7.405798 9.661833 4.878579 3.509571 8.492830 23 C 7.331792 9.545012 5.089123 2.591746 8.326238 24 C 6.510333 8.673653 4.255167 3.508332 7.502078 25 C 5.674644 7.858419 2.875009 4.830372 6.793444 26 C 4.013559 4.362078 4.424705 11.333933 4.643270 27 C 4.379553 4.473834 5.162740 11.466214 4.760980 28 C 5.461245 5.043194 6.510101 12.769081 5.601303 29 C 6.158079 5.495072 7.196622 13.879376 6.276291 30 C 5.906108 5.402636 6.690939 13.780305 6.189156 31 C 4.904403 4.856170 5.372953 12.575299 5.423102 32 H 2.101850 2.152500 6.444915 9.841561 1.082225 33 H 3.230980 2.151874 6.215387 12.389623 3.149318 34 H 3.298957 5.086231 1.877000 8.156434 4.446130 35 H 5.076717 6.114521 3.322158 10.945624 6.132832 36 H 7.007961 9.036871 3.352023 7.714291 8.314131 37 H 7.037634 9.250368 4.073922 5.634444 8.253357 38 H 8.233764 10.476600 5.835073 3.496379 9.292732 39 H 6.767272 8.818207 4.894840 3.494504 7.640443 40 H 5.261272 7.333667 2.534195 5.642810 6.352938 41 H 4.174684 4.556059 4.896697 10.641621 4.574090 42 H 7.104726 6.219841 8.267535 14.873399 7.099689 43 H 6.706582 6.071799 7.459275 14.706018 6.960185 44 H 3.263447 3.959091 4.139973 11.048699 4.121744 45 H 2.529053 4.191897 2.848267 9.304335 3.758348 46 H 5.706210 7.001290 3.003775 9.663994 6.727890 47 H 6.672946 7.923496 3.483123 10.573692 7.770430 48 H 6.092911 6.918325 4.188469 11.347126 6.985224 11 12 13 14 15 11 C 0.000000 12 C 2.524045 0.000000 13 C 3.387359 1.555032 0.000000 14 C 4.792968 2.547093 1.567495 0.000000 15 C 5.880570 3.920396 2.565727 1.534464 0.000000 16 C 5.487835 3.008497 2.530962 1.505906 2.483586 17 C 7.297777 4.860016 4.834679 3.917430 4.666696 18 C 6.762056 4.459290 4.285191 3.673947 4.351420 19 C 10.494714 9.038633 8.936641 8.922174 9.281344 20 C 7.493878 5.443959 5.297758 4.937997 5.489646 21 C 8.492030 6.487318 6.542931 6.148795 6.778025 22 C 9.378273 7.566807 7.608955 7.348070 7.898498 23 C 9.376312 7.753578 7.640000 7.546654 7.951156 24 C 8.485064 6.909859 6.611034 6.606584 6.895024 25 C 7.501847 5.713133 5.357420 5.244982 5.582313 26 C 3.300361 2.518907 1.524756 2.537494 2.968338 27 C 3.730734 3.587036 2.535682 3.625485 3.649018 28 C 4.390812 4.729270 3.810123 4.770369 4.623415 29 C 4.690913 5.093292 4.355864 5.123872 5.040048 30 C 4.352504 4.406069 3.852258 4.418416 4.565773 31 C 3.660641 3.120533 2.564572 3.120827 3.551959 32 H 3.135423 4.466184 5.222578 6.649630 7.667408 33 H 1.080716 2.856552 3.595275 4.861646 5.886581 34 H 4.434193 2.672065 1.920953 2.460875 3.097619 35 H 4.884953 2.716872 2.168514 1.092636 2.150147 36 H 8.224981 5.820487 5.894836 4.953114 5.663360 37 H 8.735077 6.640798 6.836369 6.314212 7.050709 38 H 10.218026 8.426287 8.569281 8.276423 8.873874 39 H 8.730696 7.362272 6.950600 7.082719 7.239617 40 H 6.946233 5.225846 4.645107 4.626782 4.816734 41 H 4.034076 3.829508 2.730082 3.869453 3.826994 42 H 5.523647 6.141665 5.439898 6.173943 6.000464 43 H 4.997290 5.089528 4.702178 5.092254 5.268567 44 H 2.719065 1.090206 2.193283 2.809938 4.207468 45 H 3.300974 1.090271 2.177175 2.743888 4.200594 46 H 6.094059 4.251130 2.799486 2.173071 1.092621 47 H 6.827924 4.710728 3.515059 2.168871 1.092590 48 H 5.834683 4.222830 2.828280 2.174916 1.092810 16 17 18 19 20 16 C 0.000000 17 C 2.433886 0.000000 18 C 2.230728 1.371695 0.000000 19 C 7.738685 6.606438 5.695821 0.000000 20 C 3.598850 2.534821 1.469488 4.226399 0.000000 21 C 4.722193 3.026858 2.502582 3.715835 1.404288 22 C 5.979386 4.404480 3.774056 2.451202 2.425219 23 C 6.327223 5.203308 4.267927 1.427899 2.798501 24 C 5.549378 4.944629 3.765912 2.450238 2.426650 25 C 4.166433 3.764103 2.488298 3.715050 1.403949 26 C 3.869747 6.261905 5.761028 10.279685 6.763833 27 C 4.866752 7.231316 6.534378 10.478363 7.341490 28 C 6.121300 8.525514 7.885784 11.803581 8.717595 29 C 6.580828 9.003829 8.549715 12.874055 9.534284 30 C 5.883787 8.251202 7.980184 12.722507 9.104286 31 C 4.545778 6.893682 6.635121 11.495761 7.785589 32 H 6.822579 8.054621 7.177309 9.083354 7.301933 33 H 5.758175 7.698467 7.296089 11.394854 8.174085 34 H 2.392809 4.139268 3.127934 7.090553 3.750778 35 H 2.118355 4.264519 4.333169 9.799995 5.703410 36 H 3.492560 1.080807 2.216742 6.603934 2.940704 37 H 4.827902 2.741305 2.730659 4.580935 2.165229 38 H 6.864275 5.065680 4.646437 2.678237 3.407651 39 H 6.191476 5.882849 4.634741 2.677055 3.409583 40 H 3.794012 4.037604 2.692024 4.588122 2.155264 41 H 4.877891 7.113345 6.241432 9.696708 6.859851 42 H 7.643905 10.069098 9.623589 13.884791 10.600857 43 H 6.534607 8.824828 8.693260 13.629872 9.893081 44 H 3.418457 5.216322 5.081303 9.954843 6.206414 45 H 2.610537 4.019189 3.637549 8.214851 4.584313 46 H 2.770199 4.788976 4.193494 8.598060 5.098611 47 H 2.691704 4.471038 4.400405 9.461201 5.596355 48 H 3.438502 5.701961 5.407888 10.260035 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.385209 0.000000 23 C 2.411211 1.403819 0.000000 24 C 2.794716 2.432922 1.402759 0.000000 25 C 2.418863 2.792703 2.409890 1.386011 0.000000 26 C 8.041711 9.079397 9.023990 7.912118 6.704525 27 C 8.678214 9.579995 9.322821 8.096842 7.017650 28 C 10.059710 10.959617 10.673938 9.423253 8.370518 29 C 10.843288 11.843311 11.681671 10.482927 9.347818 30 C 10.349508 11.451530 11.453654 10.348812 9.122057 31 C 9.002947 10.130415 10.197526 9.147654 7.887761 32 H 8.088872 8.553003 8.286253 7.515878 6.992906 33 H 9.199846 10.170583 10.225573 9.317051 8.253754 34 H 5.076913 5.978709 5.835060 4.730545 3.533371 35 H 6.801718 8.072332 8.401599 7.549989 6.175733 36 H 2.931702 4.251757 5.272901 5.289374 4.292022 37 H 1.084669 2.132023 3.388969 3.879190 3.407500 38 H 2.145567 1.084516 2.163032 3.416089 3.877202 39 H 3.879473 3.416437 2.162188 1.084763 2.147547 40 H 3.401413 3.876777 3.392674 2.140640 1.084108 41 H 8.211832 8.998529 8.611711 7.335683 6.358648 42 H 11.917694 12.905685 12.713190 11.492693 10.380646 43 H 11.094653 12.249103 12.332161 11.270792 10.010702 44 H 7.175184 8.333265 8.639590 7.860453 6.624252 45 H 5.520406 6.618209 6.913360 6.197348 5.012197 46 H 6.453788 7.446736 7.330205 6.178280 4.944531 47 H 6.790089 7.953077 8.114862 7.156637 5.840643 48 H 7.840730 8.948264 8.952150 7.844478 6.559592 26 27 28 29 30 26 C 0.000000 27 C 1.396472 0.000000 28 C 2.410409 1.386345 0.000000 29 C 2.831169 2.431278 1.386324 0.000000 30 C 2.446923 2.787201 2.381734 1.391263 0.000000 31 C 1.396861 2.380556 2.722943 2.397297 1.386092 32 H 5.611088 5.587276 6.398221 7.164087 7.185662 33 H 3.160364 3.697569 4.108918 4.094768 3.607949 34 H 3.192755 3.611898 4.996155 5.878138 5.632268 35 H 2.785501 4.068928 5.030596 5.089150 4.130361 36 H 7.318666 8.309041 9.598760 10.048590 9.252992 37 H 8.352733 9.132114 10.503798 11.175762 10.557178 38 H 10.059311 10.605782 11.989067 12.845013 12.407654 39 H 8.128156 8.126689 9.394882 10.544950 10.553565 40 H 5.882982 6.079350 7.406752 8.430168 8.295279 41 H 2.149526 1.082831 2.146689 3.405489 3.869884 42 H 3.915274 3.408885 2.150980 1.084262 2.163579 43 H 3.414467 3.871003 3.379059 2.163203 1.084296 44 H 2.757589 4.008134 4.951239 5.014014 4.081061 45 H 3.462635 4.485865 5.713433 6.144798 5.445537 46 H 3.289699 3.622601 4.678974 5.364240 5.141665 47 H 3.980226 4.712415 5.605725 5.901862 5.330923 48 H 2.629095 3.184952 3.897334 4.165810 3.746305 31 32 33 34 35 31 C 0.000000 32 H 6.459337 0.000000 33 H 3.102382 4.166235 0.000000 34 H 4.430495 5.080690 5.005287 0.000000 35 H 2.853198 7.113761 4.750957 3.456016 0.000000 36 H 7.896627 8.871171 8.629817 5.182430 5.207094 37 H 9.184191 8.540238 9.378806 5.598982 6.814047 38 H 11.068876 9.311222 11.014388 6.998212 8.937593 39 H 9.432653 7.568406 9.588059 5.030252 8.088698 40 H 7.122681 6.617896 7.659939 2.768987 5.641070 41 H 3.370288 5.255791 4.268414 3.177718 4.547382 42 H 3.390637 7.941847 4.862682 6.932938 6.096493 43 H 2.137691 7.977444 4.105926 6.553265 4.600387 44 H 2.833898 5.159716 2.673968 3.645688 2.532299 45 H 4.117969 4.609113 3.783900 2.558114 3.004216 46 H 4.182790 7.481990 6.252528 2.705125 3.061890 47 H 4.362985 8.629666 6.797095 3.901102 2.501562 48 H 2.969854 7.888745 5.680330 3.777531 2.472605 36 37 38 39 40 36 H 0.000000 37 H 2.314161 0.000000 38 H 4.709547 2.453231 0.000000 39 H 6.302324 4.963932 4.313514 0.000000 40 H 4.765631 4.305626 4.961287 2.468353 0.000000 41 H 8.190305 8.775317 10.045096 7.265569 5.377867 42 H 11.110193 12.257517 13.913421 11.511502 9.441870 43 H 9.779422 11.221080 13.175551 11.526111 9.223310 44 H 6.111896 7.190679 9.141129 8.369643 6.178743 45 H 4.924646 5.620762 7.432497 6.763003 4.700506 46 H 5.797049 6.883824 8.469032 6.408233 4.071634 47 H 5.357283 6.967750 8.877800 7.579393 5.190468 48 H 6.695454 8.115669 9.934298 8.112709 5.727847 41 42 43 44 45 41 H 0.000000 42 H 4.291925 0.000000 43 H 4.953782 2.519006 0.000000 44 H 4.492916 6.014504 4.562166 0.000000 45 H 4.560649 7.204241 6.101699 1.768913 0.000000 46 H 3.491889 6.312995 5.968381 4.771850 4.457099 47 H 4.905305 6.810014 5.896194 4.884825 4.847719 48 H 3.585147 5.060439 4.427014 4.374571 4.740206 46 47 48 46 H 0.000000 47 H 1.774673 0.000000 48 H 1.776444 1.769542 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2271274 0.0718951 0.0653867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6279213815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-11457.chk" B after Tr= -0.033818 -0.002923 0.000516 Rot= 0.999999 -0.000166 -0.000517 0.000968 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1644 138. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3169 1527. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20978834 A.U. after 11 cycles NFock= 11 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 -0.000515106 0.000969701 -0.000253219 2 9 -0.000851191 0.000550909 0.000655672 3 9 -0.001719421 0.000569472 0.000814405 4 8 -0.002779475 0.000551986 0.000363120 5 7 -0.000676536 -0.001744661 0.001405999 6 7 -0.000257468 -0.000853420 0.000344468 7 7 -0.001624836 -0.000588274 -0.000503102 8 7 -0.000539516 0.001025251 0.000734606 9 7 -0.000875916 0.000726855 -0.000811388 10 6 -0.001458772 0.000323076 -0.000851946 11 6 0.002467764 0.001899559 0.000337294 12 6 0.001769011 -0.000012108 -0.000389319 13 6 0.001132585 -0.000253887 0.000364249 14 6 0.000813128 0.000011661 0.000285183 15 6 -0.000166823 -0.000364474 0.000297875 16 6 0.000570438 -0.000751192 -0.000704155 17 6 -0.000033728 -0.000251903 -0.000056738 18 6 0.000477307 -0.000023147 -0.000282260 19 6 0.001373198 -0.001282675 0.001417282 20 6 0.000493539 -0.000059393 0.000155834 21 6 0.000619602 -0.000386915 -0.000948022 22 6 0.000366165 0.000013594 -0.001234383 23 6 0.000059678 0.000152109 0.000058607 24 6 -0.001262226 0.000427650 0.000809852 25 6 -0.000763042 0.000213143 0.000242947 26 6 0.000082611 -0.000096327 -0.000811223 27 6 -0.000238050 0.000002272 0.000327805 28 6 0.001738896 -0.000439884 -0.001069571 29 6 0.000037102 -0.000108851 -0.000013465 30 6 0.000101953 -0.000117148 0.000225564 31 6 0.000861150 0.000067533 -0.000435382 32 1 -0.000195961 -0.000026721 -0.000140112 33 1 0.000168353 0.000042958 -0.000416833 34 1 0.001371338 -0.000600040 -0.000849269 35 1 -0.000277186 0.000447236 -0.000161990 36 1 0.000161489 -0.000090816 -0.000109938 37 1 -0.000190970 0.000256254 -0.000133915 38 1 0.000435259 -0.000181734 0.000090934 39 1 0.000072671 -0.000021629 0.000381841 40 1 -0.000311344 0.000323584 -0.000147364 41 1 -0.000043090 0.000239589 0.000219171 42 1 0.000212197 -0.000096950 0.000102789 43 1 -0.000173115 0.000023180 0.000133849 44 1 -0.000451775 0.000301595 -0.000628748 45 1 -0.000056770 -0.000401953 0.000860152 46 1 0.000156323 0.000215972 0.000016634 47 1 -0.000151881 -0.000383562 0.000071242 48 1 0.000072440 -0.000217475 0.000234967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779475 RMS 0.000713601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002771388 RMS 0.000519372 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-2.92D-04 R= 7.92D-02 Trust test= 7.92D-02 RLast= 2.61D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00444 0.00601 0.00800 Eigenvalues --- 0.01073 0.01168 0.01267 0.01483 0.01564 Eigenvalues --- 0.01693 0.01704 0.01752 0.01792 0.01856 Eigenvalues --- 0.02001 0.02069 0.02078 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 0.02343 0.02467 Eigenvalues --- 0.02489 0.02523 0.02547 0.04179 0.04491 Eigenvalues --- 0.04900 0.05368 0.05457 0.05543 0.05634 Eigenvalues --- 0.05902 0.06618 0.07248 0.09600 0.12589 Eigenvalues --- 0.15468 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16400 0.16491 Eigenvalues --- 0.17645 0.18743 0.20244 0.21896 0.22077 Eigenvalues --- 0.22293 0.22696 0.23221 0.23519 0.23696 Eigenvalues --- 0.23728 0.24305 0.24616 0.24936 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25169 Eigenvalues --- 0.26075 0.27238 0.27983 0.29027 0.29151 Eigenvalues --- 0.30280 0.31039 0.33343 0.34201 0.34423 Eigenvalues --- 0.34487 0.34567 0.34654 0.34672 0.35290 Eigenvalues --- 0.35390 0.35415 0.35440 0.35454 0.35497 Eigenvalues --- 0.35510 0.35677 0.35809 0.35868 0.35958 Eigenvalues --- 0.36082 0.39221 0.41111 0.41622 0.42365 Eigenvalues --- 0.42844 0.42949 0.44361 0.45370 0.46226 Eigenvalues --- 0.46624 0.46674 0.46874 0.46887 0.47495 Eigenvalues --- 0.47735 0.48022 0.48265 0.49223 0.51793 Eigenvalues --- 0.52006 0.53642 0.54169 0.56372 0.59408 Eigenvalues --- 0.62784 0.63859 1.26306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.53817977D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31428 0.23286 0.17439 0.27847 Iteration 1 RMS(Cart)= 0.06478689 RMS(Int)= 0.00035201 Iteration 2 RMS(Cart)= 0.00114731 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28176 0.00014 0.00413 0.00000 0.00413 3.28590 R2 3.23820 0.00047 0.00194 0.00000 0.00195 3.24014 R3 2.55646 0.00118 0.00316 0.00000 0.00316 2.55962 R4 2.54652 -0.00197 -0.00623 0.00000 -0.00623 2.54029 R5 2.65852 -0.00123 -0.00596 0.00000 -0.00596 2.65257 R6 1.85166 -0.00076 -0.00521 0.00000 -0.00521 1.84645 R7 2.55332 -0.00098 -0.00048 0.00000 -0.00048 2.55284 R8 2.53936 0.00149 0.00394 0.00000 0.00394 2.54330 R9 2.73894 -0.00185 -0.00607 0.00000 -0.00607 2.73287 R10 2.49799 -0.00009 -0.00048 0.00000 -0.00048 2.49751 R11 2.56746 -0.00036 -0.00055 0.00000 -0.00055 2.56692 R12 2.50381 -0.00265 -0.00496 0.00000 -0.00496 2.49885 R13 2.46770 -0.00071 -0.00237 0.00000 -0.00237 2.46533 R14 2.60682 -0.00084 -0.00106 0.00000 -0.00106 2.60575 R15 2.19936 -0.00139 -0.00107 0.00000 -0.00107 2.19829 R16 2.04511 -0.00024 -0.00046 0.00000 -0.00046 2.04464 R17 2.04226 0.00021 0.00052 0.00000 0.00052 2.04278 R18 2.93858 -0.00084 -0.00032 0.00000 -0.00032 2.93827 R19 2.06019 0.00069 0.00134 0.00000 0.00134 2.06153 R20 2.06031 0.00094 0.00137 0.00000 0.00137 2.06168 R21 2.96214 -0.00091 -0.00130 0.00000 -0.00130 2.96084 R22 2.88137 0.00002 0.00069 0.00000 0.00069 2.88206 R23 2.89972 0.00021 -0.00025 0.00000 -0.00025 2.89946 R24 2.84575 -0.00109 -0.00205 0.00000 -0.00205 2.84370 R25 2.06478 0.00051 0.00125 0.00000 0.00125 2.06603 R26 2.06476 0.00000 -0.00038 0.00000 -0.00038 2.06438 R27 2.06470 0.00034 0.00052 0.00000 0.00052 2.06521 R28 2.06511 -0.00029 -0.00000 0.00000 -0.00000 2.06511 R29 2.59213 0.00013 0.00011 0.00000 0.00012 2.59224 R30 2.04243 -0.00016 -0.00030 0.00000 -0.00030 2.04213 R31 2.77693 -0.00014 -0.00003 0.00000 -0.00003 2.77690 R32 2.69834 0.00094 0.00164 0.00000 0.00164 2.69998 R33 2.65372 -0.00103 -0.00163 0.00000 -0.00163 2.65209 R34 2.65308 -0.00136 -0.00177 0.00000 -0.00177 2.65131 R35 2.61767 0.00024 -0.00022 0.00000 -0.00022 2.61744 R36 2.04973 0.00020 0.00068 0.00000 0.00068 2.05041 R37 2.65283 -0.00103 -0.00118 0.00000 -0.00118 2.65166 R38 2.04944 0.00002 0.00031 0.00000 0.00031 2.04974 R39 2.65083 -0.00077 -0.00123 0.00000 -0.00124 2.64960 R40 2.61918 0.00037 -0.00006 0.00000 -0.00006 2.61912 R41 2.04990 -0.00008 0.00017 0.00000 0.00017 2.05008 R42 2.04867 0.00011 0.00014 0.00000 0.00014 2.04881 R43 2.63895 -0.00050 -0.00055 0.00000 -0.00055 2.63840 R44 2.63968 -0.00010 -0.00043 0.00000 -0.00044 2.63925 R45 2.61981 0.00008 0.00076 0.00000 0.00076 2.62057 R46 2.04625 -0.00007 -0.00010 0.00000 -0.00010 2.04616 R47 2.61977 -0.00017 0.00059 0.00000 0.00059 2.62037 R48 2.62911 0.00025 -0.00016 0.00000 -0.00016 2.62895 R49 2.04896 -0.00010 -0.00003 0.00000 -0.00003 2.04893 R50 2.61933 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1.93376 -0.00046 -0.00435 0.00000 -0.00435 1.92941 A19 1.91157 -0.00024 0.00096 0.00000 0.00096 1.91253 A20 1.89257 0.00029 0.00150 0.00000 0.00149 1.89407 A21 1.91414 0.00083 0.00416 0.00000 0.00416 1.91831 A22 1.92928 -0.00009 -0.00424 0.00000 -0.00424 1.92505 A23 1.87211 -0.00056 -0.00077 0.00000 -0.00077 1.87134 A24 1.90792 -0.00127 -0.00004 0.00000 -0.00004 1.90788 A25 1.91538 0.00003 -0.00108 0.00000 -0.00109 1.91429 A26 1.92478 0.00110 0.00199 0.00000 0.00199 1.92677 A27 1.94789 0.00078 -0.00206 0.00000 -0.00206 1.94583 A28 1.93485 -0.00110 -0.00526 0.00000 -0.00526 1.92959 A29 1.88282 0.00008 0.00206 0.00000 0.00206 1.88488 A30 1.91186 0.00022 0.00071 0.00000 0.00073 1.91259 A31 1.89705 0.00006 0.00405 0.00000 0.00405 1.90110 A32 1.88780 -0.00004 0.00075 0.00000 0.00075 1.88855 A33 1.92844 -0.00041 -0.00388 0.00000 -0.00388 1.92456 A34 1.92267 0.00029 0.00307 0.00000 0.00307 1.92575 A35 1.93080 0.00022 -0.00008 0.00000 -0.00008 1.93072 A36 1.89558 0.00002 0.00125 0.00000 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0.00220 0.00000 0.00220 2.09898 A56 2.09795 -0.00071 -0.00393 0.00000 -0.00393 2.09402 A57 2.09275 0.00038 0.00102 0.00000 0.00102 2.09377 A58 2.09268 0.00063 0.00254 0.00000 0.00254 2.09522 A59 2.09775 -0.00101 -0.00356 0.00000 -0.00356 2.09420 A60 2.08686 0.00071 0.00281 0.00000 0.00281 2.08967 A61 2.09779 -0.00074 -0.00378 0.00000 -0.00378 2.09401 A62 2.09852 0.00003 0.00098 0.00000 0.00098 2.09950 A63 2.10949 -0.00007 -0.00057 0.00000 -0.00057 2.10892 A64 2.08560 -0.00042 -0.00267 0.00000 -0.00267 2.08293 A65 2.08804 0.00048 0.00326 0.00000 0.00326 2.09130 A66 2.10129 -0.00020 -0.00075 0.00000 -0.00075 2.10055 A67 2.14142 -0.00017 -0.00027 0.00000 -0.00026 2.14116 A68 2.04046 0.00037 0.00096 0.00000 0.00097 2.04143 A69 2.09499 -0.00007 0.00041 0.00000 0.00041 2.09540 A70 2.08893 -0.00018 -0.00226 0.00000 -0.00226 2.08667 A71 2.09926 0.00025 0.00186 0.00000 0.00186 2.10112 A72 2.06759 0.00031 0.00254 0.00000 0.00254 2.07013 A73 2.07696 -0.00017 -0.00038 0.00000 -0.00038 2.07658 A74 2.13864 -0.00014 -0.00216 0.00000 -0.00216 2.13648 A75 2.06071 0.00008 0.00177 0.00000 0.00177 2.06248 A76 2.10443 -0.00028 -0.00362 0.00000 -0.00362 2.10081 A77 2.11804 0.00019 0.00186 0.00000 0.00186 2.11989 A78 2.08298 -0.00001 -0.00049 0.00000 -0.00049 2.08249 A79 2.11736 0.00021 0.00203 0.00000 0.00203 2.11939 A80 2.08285 -0.00020 -0.00154 0.00000 -0.00154 2.08130 A81 2.08205 0.00011 0.00100 0.00000 0.00100 2.08306 A82 2.05255 0.00011 -0.00051 0.00000 -0.00051 2.05204 A83 2.14858 -0.00022 -0.00049 0.00000 -0.00049 2.14809 A84 3.14205 -0.00002 -0.00205 0.00000 -0.00205 3.14000 A85 3.14592 -0.00028 -0.00183 0.00000 -0.00183 3.14409 D1 0.00917 -0.00041 -0.00566 0.00000 -0.00566 0.00350 D2 3.10838 0.00007 0.00847 0.00000 0.00847 3.11685 D3 0.00143 0.00032 0.00333 0.00000 0.00333 0.00476 D4 -3.11722 0.00017 0.00484 0.00000 0.00484 -3.11238 D5 1.30678 -0.00020 -0.05183 0.00000 -0.05183 1.25495 D6 -0.79812 0.00090 -0.05176 0.00000 -0.05177 -0.84989 D7 -2.89722 -0.00004 -0.05127 0.00000 -0.05127 -2.94849 D8 0.00102 0.00006 0.00146 0.00000 0.00147 0.00248 D9 3.11065 0.00010 -0.00299 0.00000 -0.00300 3.10765 D10 -0.00276 -0.00000 -0.00109 0.00000 -0.00109 -0.00385 D11 -3.12422 -0.00018 -0.00790 0.00000 -0.00789 -3.13211 D12 -3.10902 -0.00003 0.00418 0.00000 0.00418 -3.10484 D13 0.05271 -0.00021 -0.00263 0.00000 -0.00263 0.05008 D14 -1.55823 -0.00003 -0.01781 0.00000 -0.01781 -1.57604 D15 2.57480 0.00009 -0.01583 0.00000 -0.01583 2.55897 D16 0.53910 -0.00006 -0.01879 0.00000 -0.01879 0.52031 D17 1.54449 0.00001 -0.02348 0.00000 -0.02348 1.52101 D18 -0.60567 0.00014 -0.02150 0.00000 -0.02150 -0.62716 D19 -2.64136 -0.00002 -0.02446 0.00000 -0.02446 -2.66582 D20 0.00103 -0.00011 -0.00143 0.00000 -0.00144 -0.00040 D21 3.13296 0.00003 -0.00025 0.00000 -0.00025 3.13271 D22 -0.00262 0.00010 0.00081 0.00000 0.00081 -0.00180 D23 -3.13436 -0.00003 -0.00040 0.00000 -0.00040 -3.13476 D24 0.00312 -0.00006 0.00019 0.00000 0.00019 0.00331 D25 3.12366 0.00013 0.00730 0.00000 0.00731 3.13096 D26 -0.01715 0.00036 0.00635 0.00000 0.00634 -0.01080 D27 -3.11590 -0.00011 -0.00783 0.00000 -0.00782 -3.12372 D28 0.01850 -0.00011 -0.00374 0.00000 -0.00374 0.01477 D29 -3.13598 -0.00015 -0.00507 0.00000 -0.00507 -3.14105 D30 0.94312 -0.00007 -0.02272 0.00000 -0.02272 0.92040 D31 3.06092 -0.00047 -0.02535 0.00000 -0.02535 3.03557 D32 -1.10924 0.00011 -0.02360 0.00000 -0.02360 -1.13284 D33 3.07208 0.00003 -0.01922 0.00000 -0.01922 3.05285 D34 -1.09330 -0.00036 -0.02186 0.00000 -0.02186 -1.11516 D35 1.01972 0.00021 -0.02011 0.00000 -0.02011 0.99961 D36 -1.12408 -0.00005 -0.01947 0.00000 -0.01947 -1.14354 D37 0.99373 -0.00045 -0.02210 0.00000 -0.02211 0.97162 D38 3.10675 0.00013 -0.02035 0.00000 -0.02035 3.08640 D39 -1.11044 0.00089 0.04977 0.00000 0.04977 -1.06066 D40 1.02595 0.00093 0.04557 0.00000 0.04556 1.07151 D41 3.08991 0.00030 0.04471 0.00000 0.04471 3.13462 D42 3.06414 0.00074 0.04730 0.00000 0.04731 3.11145 D43 -1.08266 0.00078 0.04310 0.00000 0.04310 -1.03957 D44 0.98130 0.00015 0.04224 0.00000 0.04224 1.02354 D45 0.95683 0.00083 0.04742 0.00000 0.04743 1.00426 D46 3.09322 0.00087 0.04322 0.00000 0.04321 3.13643 D47 -1.12600 0.00024 0.04236 0.00000 0.04236 -1.08365 D48 -0.01263 -0.00012 -0.00731 0.00000 -0.00731 -0.01994 D49 3.13474 0.00010 -0.00166 0.00000 -0.00166 3.13308 D50 2.06576 0.00056 -0.00337 0.00000 -0.00337 2.06239 D51 -1.07005 0.00078 0.00227 0.00000 0.00228 -1.06778 D52 -2.11460 -0.00030 -0.00285 0.00000 -0.00285 -2.11745 D53 1.03278 -0.00008 0.00279 0.00000 0.00280 1.03558 D54 1.02246 -0.00054 -0.01231 0.00000 -0.01232 1.01015 D55 3.11699 -0.00059 -0.01128 0.00000 -0.01128 3.10571 D56 -1.08045 -0.00038 -0.00749 0.00000 -0.00748 -1.08794 D57 -1.12705 0.00018 -0.00474 0.00000 -0.00474 -1.13179 D58 0.96747 0.00013 -0.00371 0.00000 -0.00371 0.96376 D59 3.05322 0.00034 0.00009 0.00000 0.00009 3.05330 D60 3.09685 0.00006 -0.00843 0.00000 -0.00843 3.08842 D61 -1.09181 0.00001 -0.00740 0.00000 -0.00739 -1.09920 D62 0.99393 0.00023 -0.00360 0.00000 -0.00360 0.99034 D63 2.38695 -0.00042 -0.00985 0.00000 -0.00985 2.37710 D64 -0.80137 0.00011 0.00567 0.00000 0.00567 -0.79569 D65 -1.73903 -0.00003 -0.01550 0.00000 -0.01550 -1.75453 D66 1.35584 0.00050 0.00002 0.00000 0.00002 1.35586 D67 0.32601 0.00014 -0.00978 0.00000 -0.00978 0.31623 D68 -2.86231 0.00068 0.00574 0.00000 0.00574 -2.85656 D69 -0.01127 -0.00019 -0.00058 0.00000 -0.00058 -0.01184 D70 -3.13897 -0.00014 0.00087 0.00000 0.00087 -3.13810 D71 3.10493 -0.00002 -0.00216 0.00000 -0.00216 3.10277 D72 -0.02277 0.00003 -0.00071 0.00000 -0.00071 -0.02349 D73 2.85939 0.00008 -0.00117 0.00000 -0.00117 2.85821 D74 -0.28197 0.00007 -0.00270 0.00000 -0.00270 -0.28467 D75 -0.29682 0.00003 -0.00268 0.00000 -0.00268 -0.29950 D76 2.84501 0.00001 -0.00421 0.00000 -0.00421 2.84080 D77 3.13296 -0.00004 -0.00344 0.00000 -0.00343 3.12953 D78 -0.02502 -0.00008 -0.00593 0.00000 -0.00593 -0.03095 D79 -0.00886 -0.00002 -0.00192 0.00000 -0.00192 -0.01079 D80 3.11634 -0.00007 -0.00442 0.00000 -0.00442 3.11192 D81 -3.13630 0.00004 0.00348 0.00000 0.00348 -3.13282 D82 -0.00542 0.00009 0.00517 0.00000 0.00517 -0.00025 D83 0.00552 0.00003 0.00199 0.00000 0.00199 0.00751 D84 3.13641 0.00008 0.00368 0.00000 0.00368 3.14009 D85 0.00668 -0.00001 0.00002 0.00000 0.00002 0.00670 D86 3.13915 -0.00002 -0.00052 0.00000 -0.00052 3.13864 D87 -3.11876 0.00004 0.00251 0.00000 0.00251 -3.11625 D88 0.01371 0.00003 0.00197 0.00000 0.00197 0.01568 D89 3.13679 0.00003 0.00221 0.00000 0.00221 3.13900 D90 -0.00108 0.00004 0.00186 0.00000 0.00186 0.00077 D91 0.00432 0.00004 0.00272 0.00000 0.00272 0.00704 D92 -3.13355 0.00004 0.00236 0.00000 0.00236 -3.13119 D93 -3.14008 -0.00003 -0.00215 0.00000 -0.00215 3.14096 D94 0.00657 -0.00006 -0.00317 0.00000 -0.00317 0.00340 D95 -0.00221 -0.00003 -0.00179 0.00000 -0.00179 -0.00400 D96 -3.13874 -0.00006 -0.00282 0.00000 -0.00282 -3.14156 D97 -0.00007 -0.00000 -0.00014 0.00000 -0.00014 -0.00021 D98 -3.13094 -0.00005 -0.00181 0.00000 -0.00181 -3.13275 D99 3.13647 0.00002 0.00087 0.00000 0.00087 3.13734 D100 0.00560 -0.00002 -0.00080 0.00000 -0.00079 0.00480 D101 -3.13109 0.00005 0.00254 0.00000 0.00254 -3.12855 D102 0.01529 0.00000 -0.00243 0.00000 -0.00243 0.01285 D103 0.00504 -0.00016 -0.00280 0.00000 -0.00279 0.00225 D104 -3.13176 -0.00021 -0.00777 0.00000 -0.00777 -3.13953 D105 -0.00837 0.00004 -0.00325 0.00000 -0.00325 -0.01162 D106 3.13177 -0.00006 -0.00341 0.00000 -0.00341 3.12836 D107 3.13882 0.00026 0.00222 0.00000 0.00222 3.14104 D108 -0.00423 0.00016 0.00207 0.00000 0.00206 -0.00216 D109 3.13854 0.00007 0.00177 0.00000 0.00177 3.14031 D110 -0.00280 0.00005 0.00183 0.00000 0.00184 -0.00097 D111 -0.00787 0.00012 0.00678 0.00000 0.00678 -0.00110 D112 3.13397 0.00010 0.00685 0.00000 0.00684 3.14081 D113 3.14123 0.00005 0.00012 0.00000 0.00012 3.14136 D114 0.00188 -0.00004 -0.00135 0.00000 -0.00135 0.00053 D115 -0.00061 0.00006 0.00006 0.00000 0.00006 -0.00055 D116 -3.13997 -0.00002 -0.00141 0.00000 -0.00142 -3.14138 D117 0.00154 -0.00007 -0.00085 0.00000 -0.00085 0.00069 D118 -3.13905 -0.00009 -0.00057 0.00000 -0.00057 -3.13962 D119 3.14087 0.00002 0.00064 0.00000 0.00064 3.14151 D120 0.00029 -0.00000 0.00092 0.00000 0.00091 0.00120 D121 3.14111 -0.00015 -0.00040 0.00000 -0.00040 3.14071 D122 0.00094 -0.00004 -0.00025 0.00000 -0.00024 0.00070 D123 -0.00147 -0.00012 -0.00066 0.00000 -0.00066 -0.00213 D124 3.14155 -0.00002 -0.00051 0.00000 -0.00051 3.14104 Item Value Threshold Converged? Maximum Force 0.002771 0.000002 NO RMS Force 0.000519 0.000001 NO Maximum Displacement 0.270247 0.000006 NO RMS Displacement 0.065000 0.000004 NO Predicted change in Energy=-2.231397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970661 7.950527 6.688103 2 9 0 -2.012054 10.800821 2.790272 3 9 0 2.385539 9.378528 -0.046263 4 8 0 1.082398 8.428676 4.470048 5 7 0 1.117900 11.205968 5.093494 6 7 0 2.116992 10.936276 5.961844 7 7 0 2.718110 12.606326 4.560571 8 7 0 -0.486112 7.380228 6.493279 9 7 0 3.766461 4.222993 11.988610 10 6 0 3.050316 11.800092 5.602084 11 6 0 1.494752 12.199116 4.267075 12 6 0 -0.108144 10.439274 5.113931 13 6 0 -0.055285 9.197757 4.179348 14 6 0 -1.353863 8.343885 4.378068 15 6 0 -1.373328 7.125264 3.446001 16 6 0 -1.472826 7.887789 5.807164 17 6 0 -2.188348 7.255026 8.046097 18 6 0 -0.864794 7.023114 7.770170 19 6 0 2.982842 4.701611 11.274399 20 6 0 0.123858 6.434197 8.684005 21 6 0 -0.111948 6.369105 10.065946 22 6 0 0.819267 5.799452 10.918478 23 6 0 2.017779 5.287315 10.398628 24 6 0 2.269307 5.354286 9.020895 25 6 0 1.328231 5.923163 8.177272 26 6 0 0.065380 9.651859 2.728408 27 6 0 1.184417 9.301931 1.970369 28 6 0 1.295127 9.731150 0.656376 29 6 0 0.323976 10.508909 0.044231 30 6 0 -0.797626 10.863837 0.786804 31 6 0 -0.906058 10.433951 2.099745 32 1 0 4.001274 11.854069 6.115350 33 1 0 0.853374 12.592537 3.490931 34 1 0 0.910254 7.999621 5.330864 35 1 0 -2.213953 8.978929 4.149466 36 1 0 -2.740239 7.037495 8.949368 37 1 0 -1.023477 6.782332 10.485047 38 1 0 0.629085 5.756292 11.985481 39 1 0 3.195957 4.958257 8.619162 40 1 0 1.517551 5.968304 7.110703 41 1 0 1.962583 8.694786 2.415615 42 1 0 0.444425 10.826035 -0.985581 43 1 0 -1.589999 11.468901 0.360223 44 1 0 -0.938111 11.091240 4.837914 45 1 0 -0.250859 10.114458 6.145626 46 1 0 -0.492751 6.502347 3.619047 47 1 0 -2.268131 6.524052 3.625499 48 1 0 -1.377948 7.440933 2.399787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923026 0.000000 3 F 8.722371 5.422884 0.000000 4 O 4.644963 4.245510 4.795567 0.000000 5 N 5.464156 3.907121 5.600317 2.846629 0.000000 6 N 5.943598 5.208286 6.212571 3.095786 1.350907 7 N 7.652775 5.363606 5.634909 4.487372 2.192187 8 N 2.556595 5.266993 7.416549 2.766393 4.378189 9 N 9.347657 12.699153 13.165282 9.023344 10.164617 10 C 7.228468 5.876430 6.181402 4.064561 2.084677 11 C 6.622069 4.053870 5.230114 3.798348 1.345856 12 C 4.106809 3.025720 5.828485 2.423732 1.446175 13 C 4.043371 2.885878 4.883246 1.403679 2.498988 14 C 2.846933 2.998474 5.884583 2.439470 3.848761 15 C 3.707257 3.787832 5.603766 2.962793 5.056936 16 C 1.738821 4.228257 7.167419 2.934214 4.269836 17 C 1.714609 6.342510 9.534988 4.986317 5.937936 18 C 2.542763 6.355050 8.786880 4.081417 5.347143 19 C 8.187416 11.581441 12.263267 7.987609 9.164511 20 C 3.982327 7.639739 9.486931 4.759640 6.053898 21 C 4.699251 8.728456 10.842086 6.081313 7.045072 22 C 6.073447 9.954788 11.639955 6.968810 7.952989 23 C 6.763522 10.223766 11.223593 6.774301 7.999043 24 C 6.296003 9.317481 9.920755 5.618793 7.140896 25 C 4.980794 7.998051 8.982426 4.481243 6.120618 26 C 5.271741 2.374799 3.627209 2.358774 3.019386 27 C 6.430239 3.624409 2.348482 2.649788 3.658373 28 C 7.599295 4.078622 1.344263 4.035565 4.679158 29 C 7.844806 3.617041 2.352869 4.948780 5.158611 30 C 6.930713 2.343648 3.610081 4.799040 4.725873 31 C 5.610972 1.354492 4.068646 3.686926 3.695260 32 H 8.010841 6.951662 6.834060 4.791677 3.126991 33 H 6.811271 3.451355 5.018876 4.283556 2.135593 34 H 4.111692 4.779248 5.743809 0.977100 3.221820 35 H 2.841635 2.281986 6.238522 3.357303 4.117297 36 H 2.449499 7.254470 10.614868 6.050805 6.865069 37 H 4.424137 8.736996 11.369701 6.582201 7.295402 38 H 6.770159 10.815487 12.687339 7.989296 8.799852 39 H 7.121085 9.758837 9.761412 5.807417 7.468772 40 H 4.924617 7.380885 7.975286 3.635361 5.626898 41 H 6.568483 4.513700 2.589834 2.250830 3.767036 42 H 8.877881 4.504663 2.597214 5.993182 6.128056 43 H 7.370701 2.555308 4.509966 5.768477 5.459460 44 H 4.173552 2.330351 6.151034 3.362593 2.075010 45 H 3.517698 3.851143 6.769909 2.725251 2.042517 46 H 4.201948 4.633792 5.476447 2.629837 5.185773 47 H 3.450785 4.365081 6.579249 3.945491 5.961590 48 H 4.602833 3.441426 4.888893 3.363766 5.259354 6 7 8 9 10 6 N 0.000000 7 N 2.261410 0.000000 8 N 4.438924 6.427635 0.000000 9 N 9.171195 11.249670 7.632246 0.000000 10 C 1.321627 1.358353 5.730248 9.935442 0.000000 11 C 2.203223 1.322334 5.665817 11.331430 2.088361 12 C 2.432529 3.604169 3.376865 10.045691 3.473613 13 C 3.304320 4.410828 2.973768 10.016915 4.294309 14 C 4.612555 5.897684 2.481077 10.055835 5.730652 15 C 5.747661 6.929948 3.184032 10.383485 6.787587 16 C 4.712111 6.432926 1.304598 8.893319 5.983894 17 C 6.035865 8.053486 2.307494 7.758632 7.353531 18 C 5.241558 7.369599 1.378905 6.861810 6.545854 19 C 8.236746 10.374493 6.485965 1.163284 9.086702 20 C 5.625963 7.863080 2.462990 5.392438 6.845087 21 C 6.532295 8.787565 3.731798 4.831614 7.708540 22 C 7.255293 9.505899 4.877013 3.509466 8.321617 23 C 7.183708 9.388360 5.089353 2.592047 8.154093 24 C 6.367072 8.525726 4.252719 3.511214 7.338028 25 C 5.537289 7.725087 2.872406 4.833408 6.643453 26 C 4.039053 4.372949 4.431558 11.354380 4.667202 27 C 4.412782 4.469943 5.190407 11.525091 4.786621 28 C 5.502343 5.053143 6.539807 12.840047 5.641032 29 C 6.198039 5.525248 7.213536 13.929523 6.323750 30 C 5.939805 5.444078 6.693013 13.798991 6.234593 31 C 4.930210 4.889731 5.367003 12.577682 5.457620 32 H 2.101530 2.151683 6.347812 9.632426 1.081979 33 H 3.231925 2.149782 6.162506 12.277862 3.148252 34 H 3.237019 5.008335 1.919556 8.169848 4.370012 35 H 5.086551 6.136144 3.321858 10.946984 6.146673 36 H 6.907857 8.948016 3.351257 7.713336 8.210796 37 H 6.897620 9.111410 4.071910 5.635106 8.100434 38 H 8.082716 10.315827 5.834819 3.492011 9.117984 39 H 6.630401 8.671417 4.893155 3.495607 7.478949 40 H 5.134194 7.211647 2.527728 5.647803 6.215710 41 H 4.198078 4.524578 4.934725 10.718822 4.580358 42 H 7.146771 6.252910 8.286907 14.932037 7.150999 43 H 6.738221 6.123436 7.453199 14.711024 7.008518 44 H 3.258971 3.967412 4.088539 10.974437 4.122376 45 H 2.513141 4.187670 2.766264 9.218930 3.746272 46 H 5.653245 6.960938 3.005317 9.663639 6.674718 47 H 6.644963 7.920292 3.483216 10.566589 7.747862 48 H 6.092641 6.937433 4.189956 11.347493 6.990458 11 12 13 14 15 11 C 0.000000 12 C 2.526556 0.000000 13 C 3.379123 1.554865 0.000000 14 C 4.794760 2.546362 1.566809 0.000000 15 C 5.885917 3.919865 2.563252 1.534329 0.000000 16 C 5.455817 2.975400 2.524921 1.504822 2.483231 17 C 7.231200 4.802528 4.824511 3.916174 4.673540 18 C 6.680578 4.392980 4.275322 3.672870 4.355166 19 C 10.369648 8.968073 8.932262 8.923707 9.280847 20 C 7.390732 5.370279 5.287844 4.936766 5.491431 21 C 8.378390 6.410050 6.531196 6.147687 6.781336 22 C 9.254899 7.488712 7.597973 7.346672 7.899567 23 C 9.254324 7.680511 7.633387 7.547035 7.950892 24 C 8.369614 6.839133 6.604285 6.604612 6.890906 25 C 7.396280 5.642915 5.349812 5.242850 5.579282 26 C 3.301381 2.518106 1.525122 2.538981 2.994746 27 C 3.710100 3.584166 2.535212 3.627359 3.668437 28 C 4.378110 4.726564 3.810440 4.774164 4.657607 29 C 4.696799 5.088559 4.354555 5.126852 5.089394 30 C 4.376099 4.402234 3.851785 4.422300 4.623818 31 C 3.684699 3.118014 2.564515 3.124046 3.602521 32 H 3.133343 4.460023 5.221090 6.634533 7.640247 33 H 1.080992 2.862724 3.581077 4.869286 5.903498 34 H 4.371389 2.652565 1.921922 2.480436 3.087386 35 H 4.913036 2.738107 2.169937 1.093296 2.153506 36 H 8.154836 5.762864 5.884624 4.952320 5.671260 37 H 8.622425 6.562008 6.821548 6.312114 7.056072 38 H 10.091241 8.348175 8.558490 8.276499 8.877300 39 H 8.617703 7.296936 6.946646 7.081682 7.234354 40 H 6.849070 5.159414 4.636380 4.621222 4.808927 41 H 3.990877 3.822572 2.726816 3.869517 3.827975 42 H 5.529822 6.136690 5.438519 6.177673 6.053004 43 H 5.031142 5.084660 4.700974 5.095543 5.332556 44 H 2.733509 1.090913 2.190519 2.816428 4.225613 45 H 3.304831 1.090993 2.178266 2.734192 4.181291 46 H 6.068219 4.228711 2.787570 2.169998 1.092422 47 H 6.839390 4.712742 3.514560 2.171184 1.092862 48 H 5.863401 4.238989 2.828905 2.174741 1.092809 16 17 18 19 20 16 C 0.000000 17 C 2.434170 0.000000 18 C 2.229520 1.371756 0.000000 19 C 7.739210 6.609317 5.698535 0.000000 20 C 3.597019 2.535150 1.469473 4.229159 0.000000 21 C 4.721823 3.029204 2.503017 3.717341 1.403425 22 C 5.978326 4.406248 3.774289 2.452140 2.424741 23 C 6.326795 5.205554 4.269780 1.428765 2.800394 24 C 5.545292 4.943049 3.764557 2.452223 2.425418 25 C 4.162102 3.762631 2.486963 3.717811 1.403014 26 C 3.867397 6.253153 5.761500 10.298083 6.769483 27 C 4.876652 7.244297 6.559723 10.533862 7.377099 28 C 6.131082 8.536613 7.912318 11.869585 8.756974 29 C 6.581046 8.996076 8.558859 12.919402 9.554528 30 C 5.875097 8.225263 7.970135 12.737921 9.101463 31 C 4.533114 6.863595 6.617343 11.495980 7.772467 32 H 6.766989 7.949239 7.053735 8.877536 7.141943 33 H 5.736793 7.647917 7.230661 11.286440 8.088595 34 H 2.432785 4.186675 3.170895 7.106202 3.783190 35 H 2.118447 4.261013 4.330697 9.801367 5.701146 36 H 3.493248 1.080649 2.215403 6.604224 2.938952 37 H 4.827684 2.743873 2.730149 4.582911 2.163638 38 H 6.865341 5.069800 4.648157 2.675474 3.408013 39 H 6.187652 5.881692 4.634018 2.676111 3.408870 40 H 3.784970 4.032903 2.687580 4.592162 2.152839 41 H 4.894475 7.141811 6.281704 9.770590 6.912589 42 H 7.645294 10.062545 9.635322 13.937692 10.625060 43 H 6.519759 8.785637 8.671692 13.631813 9.877798 44 H 3.389317 5.154810 5.015292 9.880769 6.132556 45 H 2.562385 3.942335 3.545767 8.127733 4.486435 46 H 2.769089 4.800036 4.200170 8.598070 5.102808 47 H 2.692944 4.481337 4.404170 9.455141 5.596264 48 H 3.437862 5.707199 5.410999 10.260561 6.539138 21 22 23 24 25 21 C 0.000000 22 C 1.385092 0.000000 23 C 2.411781 1.403196 0.000000 24 C 2.791481 2.429323 1.402106 0.000000 25 C 2.416623 2.790799 2.411266 1.385981 0.000000 26 C 8.040360 9.082216 9.038440 7.932328 6.722209 27 C 8.707491 9.616099 9.372683 8.152963 7.068409 28 C 10.090748 10.999792 10.732258 9.490581 8.430050 29 C 10.851855 11.860588 11.719537 10.532565 9.390631 30 C 10.333210 11.441729 11.463476 10.371185 9.140490 31 C 8.978526 10.110657 10.193535 9.153593 7.891489 32 H 7.912688 8.357846 8.087211 7.327283 6.824392 33 H 9.104602 10.065566 10.121185 9.218332 8.165037 34 H 5.111211 6.005869 5.853670 4.739320 3.548017 35 H 6.799583 8.070256 8.401643 7.547746 6.173168 36 H 2.932815 4.252085 5.272781 5.285249 4.288393 37 H 1.085029 2.132985 3.389953 3.876272 3.405074 38 H 2.146925 1.084678 2.160211 3.411848 3.875449 39 H 3.876327 3.412202 2.159371 1.084855 2.148188 40 H 3.398436 3.874953 3.394765 2.142659 1.084182 41 H 8.260752 9.054767 8.680001 7.408289 6.425029 42 H 11.929376 12.927245 12.757472 11.549883 10.429629 43 H 11.063164 12.223909 12.328732 11.282286 10.018859 44 H 7.093196 8.250131 8.564134 7.790860 6.557183 45 H 5.423640 6.522620 6.821734 6.105542 4.918137 46 H 6.459510 7.449641 7.330879 6.174704 4.942555 47 H 6.793562 7.952649 8.110106 7.146117 5.832112 48 H 7.843568 8.949319 8.952681 7.841915 6.557924 26 27 28 29 30 26 C 0.000000 27 C 1.396180 0.000000 28 C 2.410784 1.386745 0.000000 29 C 2.829524 2.430465 1.386638 0.000000 30 C 2.446118 2.787270 2.383194 1.391180 0.000000 31 C 1.396630 2.380818 2.724419 2.396610 1.385775 32 H 5.640246 5.623963 6.452164 7.224297 7.239020 33 H 3.138465 3.640025 4.051837 4.062204 3.609225 34 H 3.196323 3.614430 4.999715 5.881218 5.636405 35 H 2.769043 4.049903 5.008109 5.063090 4.106867 36 H 7.307992 8.320879 9.608000 10.037011 9.221827 37 H 8.341777 9.150023 10.520181 11.167526 10.524524 38 H 10.059155 10.638722 12.024629 12.855890 12.390838 39 H 8.156679 8.192695 9.476266 10.610724 10.591054 40 H 5.906089 6.135722 7.474411 8.483910 8.325742 41 H 2.147838 1.082779 2.148131 3.405809 3.869956 42 H 3.913576 3.407069 2.149068 1.084246 2.164595 43 H 3.413241 3.871138 3.381041 2.164425 1.084402 44 H 2.743871 3.991187 4.931781 4.991129 4.059918 45 H 3.462858 4.489208 5.715668 6.141095 5.438519 46 H 3.320267 3.656324 4.732768 5.431288 5.209333 47 H 4.004150 4.730344 5.638969 5.951771 5.390205 48 H 2.660711 3.195846 3.928092 4.225833 3.828154 31 32 33 34 35 31 C 0.000000 32 H 6.497979 0.000000 33 H 3.112955 4.164396 0.000000 34 H 4.434533 5.002658 4.948076 0.000000 35 H 2.833556 7.124618 4.785428 3.480721 0.000000 36 H 7.862409 8.756657 8.577126 5.229279 5.204344 37 H 9.146660 8.370477 9.284326 5.637971 6.810422 38 H 11.043773 9.111146 10.906050 7.028194 8.937079 39 H 9.450532 7.380368 9.490452 5.028642 8.087714 40 H 7.136217 6.465434 7.577885 2.768192 5.635327 41 H 3.369506 5.274976 4.192744 3.176370 4.531052 42 H 3.390689 8.008199 4.829795 6.935639 6.070213 43 H 2.136547 8.033192 4.127222 6.557014 4.576859 44 H 2.816137 5.158613 2.697717 3.635597 2.561951 45 H 4.111023 4.594322 3.795736 2.546479 3.021228 46 H 4.235164 7.420830 6.238500 2.672185 3.062244 47 H 4.412537 8.597318 6.825570 3.897141 2.510757 48 H 3.044810 7.887789 5.719127 3.760214 2.475018 36 37 38 39 40 36 H 0.000000 37 H 2.317474 0.000000 38 H 4.712940 2.456628 0.000000 39 H 6.298467 4.961089 4.307876 0.000000 40 H 4.759478 4.301821 4.959615 2.472386 0.000000 41 H 8.219068 8.814180 10.099272 7.346214 5.447532 42 H 11.099474 12.250778 13.927844 11.586753 9.502577 43 H 9.733130 11.171254 13.141722 11.554390 9.245670 44 H 6.048518 7.103808 9.055688 8.306735 6.118850 45 H 4.850328 5.525448 7.339742 6.677225 4.609690 46 H 5.809467 6.892170 8.474215 6.402495 4.064256 47 H 5.369366 6.976336 8.881025 7.566019 5.175606 48 H 6.701911 8.119780 9.937390 8.109557 5.722349 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953906 2.522567 0.000000 44 H 4.474880 5.991230 4.540628 0.000000 45 H 4.563745 7.200269 6.090870 1.771025 0.000000 46 H 3.504811 6.385544 6.040740 4.768849 4.414687 47 H 4.906612 6.864916 5.964346 4.908983 4.828192 48 H 3.568129 5.122566 4.519880 4.411651 4.738077 46 47 48 46 H 0.000000 47 H 1.775524 0.000000 48 H 1.775137 1.770725 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297880 0.0722929 0.0654030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0024009989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000623 0.004775 -0.003766 Rot= 1.000000 -0.000043 -0.000052 -0.000214 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2435 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2968 2791. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20999892 A.U. after 10 cycles NFock= 10 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 0.000305823 0.000188869 -0.000063380 2 9 0.000208852 0.000157383 0.000018359 3 9 0.000308202 -0.000108938 -0.000178655 4 8 0.000344053 0.000480466 0.000174938 5 7 0.000842521 0.000068186 0.000320110 6 7 -0.000054295 -0.000452896 0.000182133 7 7 0.000250859 0.000237074 -0.000145608 8 7 0.000387771 0.000240406 0.000001164 9 7 -0.000011710 0.000106199 -0.000110967 10 6 -0.000699724 0.000156188 -0.000388940 11 6 -0.000319482 -0.000111409 0.000282392 12 6 0.000017055 -0.000324116 -0.000336780 13 6 -0.000604435 0.000108986 -0.000149049 14 6 0.000431577 0.000170468 0.000140333 15 6 0.000024479 -0.000050226 0.000079126 16 6 -0.000860415 -0.000037797 -0.000071849 17 6 0.000005253 -0.000104351 -0.000163716 18 6 0.000220190 -0.000010282 0.000002580 19 6 0.000058884 -0.000217362 0.000248414 20 6 0.000152845 -0.000040036 -0.000045950 21 6 0.000018481 -0.000005104 -0.000252816 22 6 0.000255394 -0.000098182 -0.000079025 23 6 -0.000101246 0.000112903 -0.000049127 24 6 -0.000014676 -0.000019681 0.000200963 25 6 -0.000328381 0.000157206 0.000051916 26 6 -0.000084161 -0.000280924 -0.000136993 27 6 0.000087078 0.000050577 0.000094807 28 6 -0.000583329 0.000254862 0.000338752 29 6 0.000310437 -0.000141192 -0.000192490 30 6 -0.000028969 -0.000050406 0.000135741 31 6 -0.000199260 0.000191782 0.000051708 32 1 -0.000051537 -0.000025920 -0.000024667 33 1 0.000084091 0.000055332 -0.000080133 34 1 -0.000154900 -0.000687011 0.000194498 35 1 0.000047689 0.000048179 -0.000001802 36 1 -0.000046477 0.000025278 -0.000060714 37 1 -0.000017647 0.000000653 -0.000024754 38 1 0.000042806 -0.000015835 -0.000022906 39 1 -0.000038029 0.000014193 0.000051045 40 1 -0.000013836 0.000021161 -0.000027394 41 1 0.000003539 -0.000010661 -0.000031268 42 1 -0.000048372 0.000015396 0.000040296 43 1 -0.000000327 0.000004284 -0.000015580 44 1 -0.000022383 0.000177341 -0.000194602 45 1 -0.000079908 -0.000072407 0.000152240 46 1 0.000006672 -0.000048358 -0.000010569 47 1 -0.000039201 -0.000076433 0.000025411 48 1 -0.000011853 -0.000053845 0.000072808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860415 RMS 0.000217221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790554 RMS 0.000169864 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= -2.11D-04 DEPred=-2.23D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.1213D-01 5.6802D-01 Trust test= 9.44D-01 RLast= 1.89D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00483 0.00694 0.00828 Eigenvalues --- 0.01084 0.01168 0.01286 0.01476 0.01624 Eigenvalues --- 0.01694 0.01707 0.01742 0.01792 0.01937 Eigenvalues --- 0.01998 0.02069 0.02077 0.02131 0.02139 Eigenvalues --- 0.02170 0.02173 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02263 0.02343 0.02466 Eigenvalues --- 0.02517 0.02521 0.02552 0.04186 0.04493 Eigenvalues --- 0.04909 0.05380 0.05460 0.05573 0.05617 Eigenvalues --- 0.05901 0.06725 0.07241 0.09587 0.12682 Eigenvalues --- 0.15644 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16034 0.16433 0.16574 Eigenvalues --- 0.17515 0.18700 0.20122 0.21888 0.22036 Eigenvalues --- 0.22337 0.22798 0.23153 0.23510 0.23703 Eigenvalues --- 0.23757 0.24229 0.24621 0.24845 0.24989 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25115 Eigenvalues --- 0.25903 0.26303 0.27280 0.29036 0.29475 Eigenvalues --- 0.30433 0.30746 0.33289 0.34243 0.34425 Eigenvalues --- 0.34495 0.34565 0.34621 0.34665 0.35334 Eigenvalues --- 0.35405 0.35415 0.35450 0.35478 0.35496 Eigenvalues --- 0.35590 0.35690 0.35812 0.35842 0.35952 Eigenvalues --- 0.36598 0.39098 0.41037 0.41620 0.42349 Eigenvalues --- 0.42852 0.42969 0.44684 0.45369 0.45764 Eigenvalues --- 0.46624 0.46646 0.46886 0.46908 0.47469 Eigenvalues --- 0.47704 0.48012 0.48108 0.49139 0.51947 Eigenvalues --- 0.52079 0.53632 0.54159 0.56547 0.59063 Eigenvalues --- 0.62321 0.63605 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.02065065D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.99057 -0.64331 -0.44299 -0.16112 -0.74316 Iteration 1 RMS(Cart)= 0.02894224 RMS(Int)= 0.00016073 Iteration 2 RMS(Cart)= 0.00026827 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28590 -0.00043 -0.00030 -0.00312 -0.00341 3.28248 R2 3.24014 0.00003 -0.00052 0.00031 -0.00021 3.23993 R3 2.55962 -0.00012 -0.00061 -0.00060 -0.00121 2.55841 R4 2.54029 0.00037 0.00111 0.00142 0.00253 2.54281 R5 2.65257 0.00034 0.00101 0.00126 0.00227 2.65484 R6 1.84645 0.00050 0.00048 0.00302 0.00350 1.84995 R7 2.55284 -0.00035 0.00057 -0.00176 -0.00120 2.55165 R8 2.54330 -0.00008 -0.00102 -0.00000 -0.00102 2.54228 R9 2.73287 0.00000 0.00112 0.00059 0.00171 2.73459 R10 2.49751 0.00004 0.00011 0.00004 0.00015 2.49767 R11 2.56692 -0.00008 0.00015 -0.00011 0.00003 2.56695 R12 2.49885 -0.00019 0.00144 -0.00105 0.00039 2.49924 R13 2.46533 0.00014 0.00025 0.00103 0.00128 2.46661 R14 2.60575 -0.00021 0.00020 -0.00021 -0.00002 2.60573 R15 2.19829 -0.00012 0.00025 -0.00007 0.00018 2.19847 R16 2.04464 -0.00006 0.00025 -0.00052 -0.00026 2.04438 R17 2.04278 0.00003 -0.00007 -0.00006 -0.00013 2.04265 R18 2.93827 -0.00037 -0.00009 -0.00127 -0.00135 2.93692 R19 2.06153 0.00017 -0.00037 0.00053 0.00016 2.06168 R20 2.06168 0.00018 -0.00018 0.00016 -0.00003 2.06165 R21 2.96084 -0.00058 -0.00069 -0.00105 -0.00174 2.95910 R22 2.88206 -0.00010 0.00046 -0.00221 -0.00176 2.88030 R23 2.89946 0.00008 -0.00001 0.00028 0.00027 2.89973 R24 2.84370 -0.00049 -0.00012 -0.00025 -0.00037 2.84334 R25 2.06603 -0.00001 -0.00030 0.00009 -0.00022 2.06581 R26 2.06438 0.00003 0.00012 0.00001 0.00013 2.06451 R27 2.06521 0.00008 -0.00020 0.00040 0.00019 2.06541 R28 2.06511 -0.00009 0.00003 -0.00023 -0.00021 2.06490 R29 2.59224 0.00012 0.00010 -0.00012 -0.00002 2.59222 R30 2.04213 -0.00003 0.00013 -0.00023 -0.00010 2.04203 R31 2.77690 -0.00004 -0.00011 0.00014 0.00003 2.77694 R32 2.69998 0.00016 -0.00048 0.00053 0.00005 2.70003 R33 2.65209 -0.00019 0.00048 -0.00062 -0.00014 2.65195 R34 2.65131 -0.00031 0.00057 -0.00097 -0.00040 2.65091 R35 2.61744 0.00015 -0.00008 0.00057 0.00049 2.61793 R36 2.05041 0.00001 -0.00014 -0.00002 -0.00017 2.05024 R37 2.65166 -0.00027 0.00049 -0.00106 -0.00057 2.65108 R38 2.04974 -0.00003 -0.00002 -0.00020 -0.00022 2.04952 R39 2.64960 -0.00013 0.00040 -0.00051 -0.00011 2.64949 R40 2.61912 0.00018 -0.00014 0.00071 0.00058 2.61970 R41 2.05008 -0.00006 0.00003 -0.00033 -0.00030 2.04978 R42 2.04881 0.00002 -0.00001 0.00003 0.00003 2.04883 R43 2.63840 -0.00011 0.00029 -0.00065 -0.00036 2.63804 R44 2.63925 0.00009 0.00004 0.00028 0.00032 2.63956 R45 2.62057 -0.00011 -0.00004 -0.00057 -0.00061 2.61996 R46 2.04616 -0.00000 -0.00003 0.00018 0.00014 2.04630 R47 2.62037 -0.00018 -0.00004 -0.00053 -0.00057 2.61979 R48 2.62895 0.00012 -0.00007 0.00052 0.00045 2.62940 R49 2.04893 -0.00004 0.00004 -0.00018 -0.00014 2.04879 R50 2.61874 -0.00002 0.00011 0.00006 0.00017 2.61891 R51 2.04922 0.00001 -0.00005 0.00002 -0.00003 2.04920 A1 1.56439 -0.00016 0.00013 -0.00016 -0.00003 1.56436 A2 1.85485 0.00029 -0.00179 -0.00130 -0.00309 1.85176 A3 1.91233 0.00035 -0.00060 0.00350 0.00289 1.91523 A4 2.10839 0.00019 0.00142 0.00009 0.00150 2.10990 A5 2.26176 -0.00054 -0.00080 -0.00343 -0.00424 2.25752 A6 1.78936 -0.00053 0.00173 -0.00632 -0.00458 1.78477 A7 1.78612 -0.00039 0.00114 -0.00492 -0.00378 1.78234 A8 1.96066 -0.00009 -0.00073 0.00109 0.00036 1.96102 A9 2.00859 0.00053 -0.00198 0.00692 0.00494 2.01353 A10 2.12252 -0.00028 0.00097 -0.00376 -0.00279 2.11973 A11 2.15204 -0.00024 0.00101 -0.00315 -0.00214 2.14990 A12 1.92837 0.00005 -0.00029 0.00082 0.00053 1.92890 A13 2.14517 0.00010 -0.00034 0.00142 0.00107 2.14624 A14 2.20955 -0.00014 0.00065 -0.00227 -0.00163 2.20792 A15 1.96709 0.00030 -0.00082 0.00293 0.00212 1.96920 A16 1.90137 -0.00021 -0.00069 -0.00236 -0.00304 1.89832 A17 1.85678 -0.00001 0.00136 -0.00112 0.00024 1.85703 A18 1.92941 -0.00003 0.00049 0.00120 0.00168 1.93110 A19 1.91253 -0.00015 0.00029 -0.00186 -0.00158 1.91095 A20 1.89407 0.00008 -0.00061 0.00108 0.00047 1.89454 A21 1.91831 0.00014 -0.00055 -0.00157 -0.00213 1.91618 A22 1.92505 -0.00019 -0.00159 0.00218 0.00057 1.92562 A23 1.87134 -0.00000 0.00149 -0.00120 0.00029 1.87163 A24 1.90788 -0.00024 -0.00084 -0.00009 -0.00093 1.90695 A25 1.91429 -0.00008 0.00015 0.00128 0.00143 1.91572 A26 1.92677 0.00039 0.00140 -0.00061 0.00078 1.92755 A27 1.94583 0.00042 0.00022 0.00132 0.00153 1.94736 A28 1.92959 -0.00065 -0.00224 -0.00043 -0.00268 1.92691 A29 1.88488 0.00008 0.00108 -0.00043 0.00065 1.88553 A30 1.91259 0.00005 0.00027 -0.00129 -0.00105 1.91154 A31 1.90110 -0.00010 0.00015 0.00020 0.00035 1.90145 A32 1.88855 0.00019 0.00061 0.00066 0.00127 1.88982 A33 1.92456 0.00004 0.00068 0.00050 0.00117 1.92574 A34 1.92575 0.00001 -0.00077 0.00029 -0.00048 1.92527 A35 1.93072 0.00004 0.00022 -0.00029 -0.00008 1.93064 A36 1.89683 -0.00004 -0.00023 -0.00044 -0.00067 1.89616 A37 1.89629 -0.00003 0.00045 -0.00001 0.00042 1.89671 A38 1.88882 -0.00002 -0.00032 -0.00007 -0.00039 1.88843 A39 1.98134 0.00026 0.00037 0.00000 0.00035 1.98168 A40 2.13921 0.00054 0.00083 0.00301 0.00381 2.14302 A41 2.16227 -0.00079 -0.00104 -0.00303 -0.00411 2.15816 A42 1.92783 0.00014 -0.00020 0.00117 0.00095 1.92878 A43 2.10674 -0.00015 -0.00032 -0.00122 -0.00154 2.10520 A44 2.24831 0.00001 0.00055 0.00016 0.00071 2.24902 A45 1.99047 -0.00014 0.00046 -0.00213 -0.00167 1.98879 A46 2.08851 0.00001 -0.00020 0.00132 0.00112 2.08963 A47 2.20411 0.00013 -0.00025 0.00082 0.00057 2.20467 A48 2.11519 0.00003 -0.00030 -0.00033 -0.00063 2.11456 A49 2.09313 0.00004 -0.00011 0.00103 0.00091 2.09405 A50 2.07486 -0.00007 0.00042 -0.00070 -0.00028 2.07458 A51 2.10854 0.00006 -0.00024 0.00051 0.00026 2.10880 A52 2.09883 -0.00006 0.00051 -0.00051 -0.00000 2.09883 A53 2.07567 -0.00000 -0.00025 -0.00001 -0.00026 2.07541 A54 2.09015 0.00005 -0.00045 0.00025 -0.00020 2.08995 A55 2.09898 0.00002 -0.00053 0.00018 -0.00035 2.09862 A56 2.09402 -0.00007 0.00099 -0.00044 0.00055 2.09457 A57 2.09377 0.00005 -0.00034 0.00037 0.00003 2.09380 A58 2.09522 0.00008 -0.00062 0.00035 -0.00027 2.09494 A59 2.09420 -0.00013 0.00096 -0.00072 0.00024 2.09444 A60 2.08967 0.00009 -0.00072 0.00047 -0.00026 2.08941 A61 2.09401 -0.00008 0.00096 -0.00049 0.00046 2.09447 A62 2.09950 -0.00001 -0.00023 0.00003 -0.00020 2.09930 A63 2.10892 0.00001 0.00005 0.00019 0.00024 2.10916 A64 2.08293 -0.00003 0.00054 0.00014 0.00068 2.08361 A65 2.09130 0.00002 -0.00059 -0.00033 -0.00092 2.09038 A66 2.10055 -0.00013 0.00067 -0.00142 -0.00077 2.09978 A67 2.14116 0.00008 -0.00021 0.00055 0.00032 2.14148 A68 2.04143 0.00005 -0.00041 0.00083 0.00040 2.04183 A69 2.09540 -0.00004 0.00005 -0.00067 -0.00063 2.09477 A70 2.08667 0.00005 0.00044 0.00055 0.00098 2.08764 A71 2.10112 -0.00001 -0.00046 0.00012 -0.00035 2.10077 A72 2.07013 -0.00009 -0.00042 -0.00075 -0.00118 2.06895 A73 2.07658 -0.00004 0.00010 -0.00016 -0.00006 2.07652 A74 2.13648 0.00014 0.00032 0.00092 0.00124 2.13771 A75 2.06248 -0.00009 -0.00030 -0.00056 -0.00086 2.06162 A76 2.10081 0.00009 0.00063 0.00100 0.00163 2.10244 A77 2.11989 -0.00001 -0.00033 -0.00044 -0.00077 2.11912 A78 2.08249 0.00003 0.00006 0.00025 0.00031 2.08280 A79 2.11939 -0.00003 -0.00038 -0.00042 -0.00080 2.11859 A80 2.08130 -0.00000 0.00032 0.00017 0.00049 2.08179 A81 2.08306 0.00004 -0.00035 0.00007 -0.00029 2.08277 A82 2.05204 0.00006 0.00005 0.00069 0.00074 2.05278 A83 2.14809 -0.00009 0.00030 -0.00076 -0.00046 2.14763 A84 3.14000 0.00013 0.00105 0.00429 0.00534 3.14534 A85 3.14409 -0.00014 -0.00151 -0.00170 -0.00321 3.14088 D1 0.00350 -0.00014 -0.00060 -0.00376 -0.00435 -0.00085 D2 3.11685 -0.00003 0.00189 -0.00453 -0.00265 3.11420 D3 0.00476 0.00013 0.00039 0.00475 0.00514 0.00990 D4 -3.11238 0.00003 -0.00046 0.00033 -0.00013 -3.11251 D5 1.25495 0.00020 0.00983 0.02110 0.03093 1.28588 D6 -0.84989 0.00053 0.01226 0.02083 0.03309 -0.81680 D7 -2.94849 0.00017 0.01059 0.02105 0.03163 -2.91686 D8 0.00248 0.00003 -0.00011 0.00076 0.00064 0.00312 D9 3.10765 0.00005 -0.00018 0.00482 0.00468 3.11233 D10 -0.00385 -0.00001 0.00052 -0.00123 -0.00071 -0.00456 D11 -3.13211 -0.00002 0.00114 0.00063 0.00175 -3.13036 D12 -3.10484 -0.00005 0.00047 -0.00587 -0.00538 -3.11022 D13 0.05008 -0.00006 0.00109 -0.00402 -0.00292 0.04717 D14 -1.57604 0.00007 0.00172 0.01012 0.01184 -1.56420 D15 2.55897 0.00005 0.00216 0.00829 0.01045 2.56942 D16 0.52031 0.00006 0.00248 0.00881 0.01130 0.53161 D17 1.52101 0.00012 0.00170 0.01528 0.01697 1.53799 D18 -0.62716 0.00009 0.00214 0.01344 0.01558 -0.61159 D19 -2.66582 0.00010 0.00246 0.01396 0.01642 -2.64940 D20 -0.00040 -0.00005 -0.00032 -0.00007 -0.00039 -0.00079 D21 3.13271 0.00001 -0.00007 0.00049 0.00042 3.13313 D22 -0.00180 0.00004 0.00062 -0.00062 -0.00001 -0.00181 D23 -3.13476 -0.00001 0.00037 -0.00120 -0.00083 -3.13559 D24 0.00331 -0.00002 -0.00065 0.00107 0.00042 0.00373 D25 3.13096 -0.00000 -0.00130 -0.00083 -0.00213 3.12884 D26 -0.01080 0.00012 0.00065 0.00164 0.00229 -0.00851 D27 -3.12372 -0.00002 -0.00186 0.00231 0.00042 -3.12330 D28 0.01477 -0.00002 -0.00035 0.00214 0.00179 0.01656 D29 -3.14105 -0.00002 0.00019 0.00257 0.00276 -3.13829 D30 0.92040 0.00016 0.01185 -0.01765 -0.00580 0.91460 D31 3.03557 -0.00015 0.00897 -0.01600 -0.00702 3.02855 D32 -1.13284 0.00013 0.01026 -0.01601 -0.00575 -1.13859 D33 3.05285 0.00009 0.01074 -0.01775 -0.00702 3.04584 D34 -1.11516 -0.00022 0.00786 -0.01610 -0.00823 -1.12340 D35 0.99961 0.00006 0.00915 -0.01611 -0.00696 0.99265 D36 -1.14354 0.00008 0.01047 -0.01685 -0.00639 -1.14993 D37 0.97162 -0.00023 0.00759 -0.01520 -0.00760 0.96402 D38 3.08640 0.00005 0.00888 -0.01522 -0.00633 3.08007 D39 -1.06066 0.00008 -0.00239 0.00570 0.00331 -1.05735 D40 1.07151 -0.00002 -0.00351 0.00466 0.00115 1.07266 D41 3.13462 -0.00011 -0.00340 0.00495 0.00155 3.13617 D42 3.11145 0.00019 -0.00015 0.00633 0.00618 3.11763 D43 -1.03957 0.00009 -0.00127 0.00529 0.00402 -1.03555 D44 1.02354 0.00000 -0.00116 0.00558 0.00442 1.02796 D45 1.00426 0.00020 -0.00068 0.00520 0.00452 1.00878 D46 3.13643 0.00010 -0.00180 0.00415 0.00236 3.13879 D47 -1.08365 0.00002 -0.00168 0.00445 0.00276 -1.08089 D48 -0.01994 0.00006 0.00436 0.01392 0.01828 -0.00167 D49 3.13308 0.00016 0.00382 0.01849 0.02231 -3.12780 D50 2.06239 0.00017 0.00465 0.01204 0.01669 2.07908 D51 -1.06778 0.00028 0.00411 0.01661 0.02072 -1.04705 D52 -2.11745 0.00006 0.00459 0.01236 0.01695 -2.10050 D53 1.03558 0.00017 0.00406 0.01693 0.02098 1.05656 D54 1.01015 -0.00026 0.00011 -0.00096 -0.00085 1.00930 D55 3.10571 -0.00029 -0.00023 -0.00101 -0.00124 3.10447 D56 -1.08794 -0.00028 -0.00100 -0.00109 -0.00209 -1.09002 D57 -1.13179 0.00024 0.00265 -0.00040 0.00225 -1.12954 D58 0.96376 0.00022 0.00231 -0.00045 0.00186 0.96563 D59 3.05330 0.00022 0.00154 -0.00053 0.00101 3.05432 D60 3.08842 0.00004 0.00168 -0.00056 0.00112 3.08954 D61 -1.09920 0.00001 0.00135 -0.00061 0.00073 -1.09847 D62 0.99034 0.00002 0.00058 -0.00069 -0.00012 0.99022 D63 2.37710 -0.00009 0.00507 0.00662 0.01169 2.38879 D64 -0.79569 0.00005 0.00783 0.00583 0.01366 -0.78204 D65 -1.75453 0.00004 0.00400 0.00711 0.01111 -1.74342 D66 1.35586 0.00018 0.00675 0.00632 0.01308 1.36894 D67 0.31623 0.00006 0.00468 0.00700 0.01168 0.32791 D68 -2.85656 0.00021 0.00744 0.00621 0.01364 -2.84292 D69 -0.01184 -0.00009 -0.00011 -0.00492 -0.00503 -0.01687 D70 -3.13810 -0.00009 -0.00070 -0.00537 -0.00607 3.13901 D71 3.10277 0.00001 0.00079 -0.00005 0.00075 3.10352 D72 -0.02349 0.00001 0.00021 -0.00051 -0.00029 -0.02378 D73 2.85821 0.00003 0.00020 0.00133 0.00154 2.85975 D74 -0.28467 0.00004 0.00063 0.00251 0.00314 -0.28154 D75 -0.29950 0.00003 0.00082 0.00178 0.00261 -0.29689 D76 2.84080 0.00004 0.00125 0.00296 0.00421 2.84501 D77 3.12953 0.00001 0.00057 0.00211 0.00267 3.13220 D78 -0.03095 0.00001 0.00123 0.00151 0.00273 -0.02822 D79 -0.01079 0.00001 0.00015 0.00094 0.00109 -0.00970 D80 3.11192 0.00000 0.00081 0.00034 0.00115 3.11307 D81 -3.13282 -0.00001 -0.00063 -0.00188 -0.00252 -3.13534 D82 -0.00025 -0.00000 -0.00087 -0.00160 -0.00248 -0.00272 D83 0.00751 -0.00000 -0.00022 -0.00073 -0.00095 0.00655 D84 3.14009 0.00001 -0.00046 -0.00045 -0.00091 3.13917 D85 0.00670 -0.00000 0.00011 -0.00040 -0.00029 0.00641 D86 3.13864 -0.00001 0.00029 -0.00077 -0.00048 3.13816 D87 -3.11625 -0.00000 -0.00056 0.00020 -0.00036 -3.11661 D88 0.01568 -0.00000 -0.00038 -0.00017 -0.00054 0.01514 D89 3.13900 -0.00000 -0.00026 -0.00115 -0.00141 3.13759 D90 0.00077 0.00000 -0.00029 -0.00037 -0.00065 0.00012 D91 0.00704 -0.00000 -0.00043 -0.00078 -0.00122 0.00582 D92 -3.13119 0.00000 -0.00046 -0.00000 -0.00046 -3.13165 D93 3.14096 0.00001 0.00019 0.00136 0.00155 -3.14068 D94 0.00340 0.00000 0.00050 0.00077 0.00127 0.00467 D95 -0.00400 -0.00000 0.00021 0.00058 0.00079 -0.00321 D96 -3.14156 -0.00001 0.00052 -0.00002 0.00051 -3.14105 D97 -0.00021 0.00000 0.00004 -0.00002 0.00002 -0.00019 D98 -3.13275 -0.00001 0.00029 -0.00031 -0.00003 -3.13277 D99 3.13734 0.00001 -0.00028 0.00057 0.00030 3.13764 D100 0.00480 -0.00000 -0.00003 0.00029 0.00026 0.00506 D101 -3.12855 0.00002 -0.00044 0.00178 0.00133 -3.12722 D102 0.01285 0.00006 0.00087 0.00276 0.00363 0.01649 D103 0.00225 -0.00008 0.00007 -0.00254 -0.00248 -0.00023 D104 -3.13953 -0.00005 0.00137 -0.00156 -0.00018 -3.13971 D105 -0.01162 0.00009 0.00070 0.00130 0.00200 -0.00963 D106 3.12836 -0.00002 0.00044 -0.00104 -0.00061 3.12776 D107 3.14104 0.00020 0.00016 0.00575 0.00591 -3.13624 D108 -0.00216 0.00008 -0.00010 0.00340 0.00330 0.00114 D109 3.14031 0.00003 -0.00021 0.00072 0.00051 3.14082 D110 -0.00097 0.00002 0.00000 -0.00000 -0.00000 -0.00097 D111 -0.00110 -0.00001 -0.00155 -0.00027 -0.00181 -0.00291 D112 3.14081 -0.00001 -0.00134 -0.00100 -0.00233 3.13849 D113 3.14136 0.00003 0.00017 0.00114 0.00130 -3.14052 D114 0.00053 -0.00001 0.00034 -0.00038 -0.00003 0.00050 D115 -0.00055 0.00004 -0.00004 0.00186 0.00182 0.00127 D116 -3.14138 -0.00001 0.00013 0.00035 0.00048 -3.14090 D117 0.00069 -0.00004 0.00001 -0.00106 -0.00105 -0.00036 D118 -3.13962 -0.00007 -0.00007 -0.00226 -0.00233 3.14123 D119 3.14151 0.00001 -0.00018 0.00048 0.00030 -3.14137 D120 0.00120 -0.00002 -0.00026 -0.00072 -0.00098 0.00022 D121 3.14071 -0.00013 -0.00020 -0.00392 -0.00412 3.13659 D122 0.00070 -0.00002 0.00007 -0.00162 -0.00155 -0.00086 D123 -0.00213 -0.00010 -0.00012 -0.00275 -0.00286 -0.00500 D124 3.14104 0.00001 0.00015 -0.00045 -0.00030 3.14074 Item Value Threshold Converged? Maximum Force 0.000791 0.000002 NO RMS Force 0.000170 0.000001 NO Maximum Displacement 0.128854 0.000006 NO RMS Displacement 0.028976 0.000004 NO Predicted change in Energy=-4.215086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982756 7.932046 6.677329 2 9 0 -1.983614 10.850115 2.807012 3 9 0 2.367907 9.340738 -0.055764 4 8 0 1.071578 8.411002 4.464295 5 7 0 1.122279 11.180255 5.110688 6 7 0 2.119192 10.889526 5.973752 7 7 0 2.724503 12.587704 4.602553 8 7 0 -0.494124 7.383353 6.482898 9 7 0 3.798537 4.291180 11.984577 10 6 0 3.052327 11.759377 5.628018 11 6 0 1.500087 12.187537 4.302904 12 6 0 -0.110321 10.422164 5.116837 13 6 0 -0.063193 9.186989 4.174765 14 6 0 -1.365636 8.339586 4.368553 15 6 0 -1.389997 7.121116 3.436170 16 6 0 -1.486226 7.882245 5.796910 17 6 0 -2.195708 7.237031 8.032692 18 6 0 -0.869083 7.020330 7.759209 19 6 0 3.003928 4.755097 11.272659 20 6 0 0.125243 6.443142 8.674399 21 6 0 -0.113640 6.373009 10.055489 22 6 0 0.823906 5.817396 10.910766 23 6 0 2.031586 5.324635 10.394234 24 6 0 2.286046 5.395675 9.017302 25 6 0 1.338482 5.950571 8.171135 26 6 0 0.061841 9.647395 2.727162 27 6 0 1.170523 9.277804 1.963612 28 6 0 1.286571 9.714058 0.652742 29 6 0 0.332212 10.517631 0.048263 30 6 0 -0.778097 10.894142 0.797595 31 6 0 -0.892326 10.458212 2.108145 32 1 0 4.003613 11.800700 6.141559 33 1 0 0.858896 12.598587 3.535891 34 1 0 0.880832 7.956140 5.309908 35 1 0 -2.222429 8.978788 4.139711 36 1 0 -2.747344 7.013438 8.934573 37 1 0 -1.032833 6.771210 10.472159 38 1 0 0.630847 5.770913 11.976991 39 1 0 3.219583 5.014233 8.617825 40 1 0 1.530836 5.998490 7.105216 41 1 0 1.935537 8.648368 2.400805 42 1 0 0.455827 10.839427 -0.979645 43 1 0 -1.556368 11.521761 0.377732 44 1 0 -0.931567 11.085253 4.840898 45 1 0 -0.262676 10.090251 6.144873 46 1 0 -0.513349 6.492686 3.609662 47 1 0 -2.288291 6.524671 3.614760 48 1 0 -1.392499 7.437040 2.390140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949016 0.000000 3 F 8.714847 5.423047 0.000000 4 O 4.643764 4.246181 4.793310 0.000000 5 N 5.464113 3.881041 5.623846 2.844145 0.000000 6 N 5.938989 5.182935 6.230223 3.085294 1.350274 7 N 7.651970 5.330060 5.689452 4.494009 2.192313 8 N 2.555808 5.267746 7.401127 2.753587 4.348814 9 N 9.349263 12.675984 13.134479 8.997993 10.093169 10 C 7.223001 5.843418 6.214792 4.060694 2.080409 11 C 6.621403 4.020269 5.277819 3.804194 1.345315 12 C 4.109343 3.004606 5.836686 2.422286 1.447081 13 C 4.044942 2.885265 4.881728 1.404880 2.500881 14 C 2.848090 3.020441 5.875052 2.440139 3.848361 15 C 3.701297 3.828009 5.589470 2.963140 5.058868 16 C 1.737014 4.242067 7.157887 2.932202 4.260524 17 C 1.714497 6.356657 9.522358 4.978637 5.924201 18 C 2.543483 6.358749 8.771329 4.068980 5.318380 19 C 8.188434 11.562525 12.237884 7.965766 9.099074 20 C 3.983062 7.635111 9.467912 4.742678 6.011186 21 C 4.698338 8.722481 10.826030 6.067916 7.006295 22 C 6.073253 9.943905 11.621646 6.953065 7.905074 23 C 6.764436 10.208755 11.200208 6.753624 7.939205 24 C 6.298328 9.303151 9.893976 5.594372 7.076536 25 C 4.983050 7.988470 8.957389 4.457086 6.063223 26 C 5.274069 2.374193 3.627212 2.359209 3.025786 27 C 6.424945 3.623819 2.348525 2.648500 3.677735 28 C 7.595944 4.077451 1.345600 4.033871 4.695743 29 C 7.849763 3.617222 2.353711 4.948322 5.166374 30 C 6.943040 2.343708 3.610904 4.799164 4.721870 31 C 5.623954 1.353851 4.069444 3.687741 3.687173 32 H 8.003930 6.918793 6.865403 4.785405 3.122457 33 H 6.812014 3.415887 5.078453 4.294536 2.135655 34 H 4.098504 4.779605 5.737503 0.978950 3.239275 35 H 2.848380 2.309758 6.229302 3.358306 4.120233 36 H 2.448349 7.269827 10.602278 6.043239 6.852624 37 H 4.421591 8.734753 11.358022 6.573575 7.268394 38 H 6.768681 10.803806 12.670763 7.975269 8.754920 39 H 7.123774 9.741474 9.730116 5.779600 7.397197 40 H 4.928919 7.373206 7.946757 3.606326 5.567382 41 H 6.556781 4.513583 2.588640 2.249613 3.796749 42 H 8.882903 4.504415 2.599168 5.992736 6.136161 43 H 7.389558 2.556375 4.510512 5.769136 5.449096 44 H 4.185996 2.301909 6.156880 3.362445 2.073667 45 H 3.512861 3.831492 6.777141 2.724785 2.043465 46 H 4.192888 4.668310 5.463368 2.631032 5.186681 47 H 3.441267 4.410754 6.563777 3.945716 5.961900 48 H 4.599341 3.488879 4.873107 3.364877 5.266607 6 7 8 9 10 6 N 0.000000 7 N 2.265038 0.000000 8 N 4.402488 6.401603 0.000000 9 N 9.082312 11.157067 7.632624 0.000000 10 C 1.321708 1.358372 5.697168 9.835478 0.000000 11 C 2.204509 1.322542 5.639986 11.253596 2.085353 12 C 2.433817 3.604203 3.353773 10.001699 3.471569 13 C 3.301181 4.418044 2.960791 9.993751 4.293669 14 C 4.606831 5.901737 2.478784 10.052964 5.727095 15 C 5.740614 6.940687 3.186520 10.392531 6.786156 16 C 4.698303 6.426357 1.305274 8.894476 5.971527 17 C 6.016504 8.037663 2.306222 7.760567 7.333208 18 C 5.204645 7.339891 1.378895 6.862118 6.509839 19 C 8.154287 10.291653 6.487365 1.163378 8.995791 20 C 5.571325 7.816120 2.463796 5.392709 6.790479 21 C 6.484214 8.741395 3.732153 4.833273 7.657597 22 C 7.195719 9.446846 4.878057 3.511529 8.257144 23 C 7.107485 9.315357 5.090784 2.592168 8.072461 24 C 6.282789 8.450298 4.254811 3.508883 7.250596 25 C 5.461801 7.662073 2.874274 4.831955 6.568632 26 C 4.039298 4.387741 4.420467 11.329239 4.671022 27 C 4.424800 4.509357 5.175321 11.497505 4.809082 28 C 5.512543 5.091806 6.526391 12.811247 5.661678 29 C 6.200245 5.545252 7.204933 13.901788 6.330453 30 C 5.931856 5.441881 6.687971 13.772917 6.225253 31 C 4.919167 4.882444 5.362070 12.553103 5.444523 32 H 2.099866 2.150358 6.313407 9.517132 1.081840 33 H 3.233018 2.149040 6.141187 12.207981 3.145220 34 H 3.252534 5.034963 1.895916 8.154517 4.391036 35 H 5.085696 6.140898 3.320087 10.943839 6.145713 36 H 6.890116 8.931963 3.350306 7.717627 8.191058 37 H 6.865235 9.077524 4.071747 5.637384 8.064492 38 H 8.028341 10.258381 5.835288 3.496274 9.057303 39 H 6.536135 8.586325 4.895126 3.491849 7.379966 40 H 5.054563 7.148839 2.530926 5.644957 6.138799 41 H 4.221667 4.581324 4.915994 10.691330 4.619578 42 H 7.149757 6.274097 8.278671 14.903835 7.158864 43 H 6.724947 6.108289 7.451701 14.685883 6.990139 44 H 3.260184 3.959926 4.073276 10.934599 4.116481 45 H 2.518218 4.187990 2.737723 9.177408 3.747315 46 H 5.643705 6.972715 3.008179 9.673581 6.672769 47 H 6.636469 7.928695 3.490357 10.587341 7.744518 48 H 6.090478 6.955129 4.190540 11.353260 6.994493 11 12 13 14 15 11 C 0.000000 12 C 2.524371 0.000000 13 C 3.385787 1.554149 0.000000 14 C 4.798271 2.544184 1.565887 0.000000 15 C 5.896816 3.919073 2.563935 1.534471 0.000000 16 C 5.448455 2.967625 2.521653 1.504628 2.482272 17 C 7.216491 4.795427 4.820120 3.915427 4.668043 18 C 6.652748 4.373823 4.265221 3.671996 4.355477 19 C 10.299524 8.927952 8.912294 8.922350 9.290597 20 C 7.348350 5.342691 5.273605 4.935538 5.494966 21 C 8.336971 6.386387 6.519504 6.146231 6.782635 22 C 9.203247 7.459643 7.583852 7.345481 7.903837 23 C 9.191638 7.643525 7.614963 7.545852 7.959223 24 C 8.304979 6.798661 6.583551 6.603958 6.902136 25 C 7.340917 5.605613 5.330109 5.242067 5.588798 26 C 3.317203 2.518025 1.524192 2.538152 2.998768 27 C 3.747993 3.590676 2.533673 3.618853 3.657320 28 C 4.414450 4.730842 3.808452 4.767664 4.651326 29 C 4.717467 5.088752 4.353731 5.127521 5.097081 30 C 4.376093 4.395969 3.851070 4.429752 4.644591 31 C 3.678475 3.108868 2.564057 3.134014 3.625953 32 H 3.130166 4.458125 5.219068 6.629608 7.636011 33 H 1.080924 2.859299 3.591297 4.876573 5.922006 34 H 4.393433 2.664757 1.922165 2.465724 3.060200 35 H 4.917299 2.738450 2.169534 1.093180 2.153801 36 H 8.140291 5.757466 5.880882 4.951397 5.664488 37 H 8.591390 6.546751 6.814203 6.310671 7.053733 38 H 10.040930 8.321369 8.545525 8.274803 8.879893 39 H 8.545848 7.251958 6.923098 7.080856 7.248223 40 H 6.793982 5.120150 4.614650 4.621645 4.822184 41 H 4.041450 3.835194 2.726163 3.855530 3.803111 42 H 5.550964 6.136915 5.437635 6.178200 6.060719 43 H 5.019178 5.075361 4.700872 5.107766 5.361660 44 H 2.723492 1.090996 2.191167 2.819612 4.230579 45 H 3.301332 1.090979 2.176466 2.727025 4.174169 46 H 6.079954 4.227861 2.789489 2.171025 1.092491 47 H 6.847876 4.710652 3.514628 2.171040 1.092965 48 H 5.881577 4.241441 2.830947 2.174725 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432774 0.000000 18 C 2.230333 1.371746 0.000000 19 C 7.741083 6.610113 5.698756 0.000000 20 C 3.598305 2.535520 1.469491 4.229335 0.000000 21 C 4.721999 3.028737 2.502522 3.717308 1.403350 22 C 5.979284 4.406443 3.774330 2.451927 2.425082 23 C 6.328646 5.206165 4.269967 1.428794 2.800541 24 C 5.548333 4.944307 3.765255 2.452005 2.425663 25 C 4.165007 3.763594 2.487450 3.717838 1.402801 26 C 3.864662 6.249402 5.752355 10.276963 6.755804 27 C 4.868272 7.233948 6.545620 10.510690 7.359524 28 C 6.124247 8.527930 7.899677 11.845811 8.740398 29 C 6.580192 8.994656 8.551779 12.896974 9.542250 30 C 5.879296 8.229868 7.967357 12.716861 9.092385 31 C 4.538206 6.868411 6.614689 11.475828 7.763500 32 H 6.753622 7.926856 7.015120 8.773145 7.082405 33 H 5.731988 7.635320 7.206892 11.224040 8.051833 34 H 2.417767 4.170824 3.152305 7.092857 3.765619 35 H 2.119129 4.264943 4.332190 9.799659 5.701269 36 H 3.491443 1.080595 2.215715 6.606352 2.940185 37 H 4.826791 2.742310 2.729280 4.582680 2.163494 38 H 6.865357 5.069163 4.647636 2.675721 3.408026 39 H 6.190937 5.882906 4.634526 2.676154 3.408800 40 H 3.789837 4.035013 2.689141 4.591689 2.153078 41 H 4.881489 7.125813 6.263297 9.747246 6.891891 42 H 7.644487 10.061318 9.628524 13.915130 10.613066 43 H 6.528284 8.795800 8.673031 13.611888 9.871924 44 H 3.388342 5.156977 5.004402 9.845128 6.112427 45 H 2.548223 3.929547 3.521112 8.088805 4.455377 46 H 2.767927 4.790363 4.198059 8.608830 5.105077 47 H 2.692229 4.475953 4.408661 9.475357 5.606402 48 H 3.437015 5.702942 5.410593 10.267450 6.540894 21 22 23 24 25 21 C 0.000000 22 C 1.385351 0.000000 23 C 2.411604 1.402894 0.000000 24 C 2.791328 2.429179 1.402048 0.000000 25 C 2.416175 2.790717 2.411298 1.386286 0.000000 26 C 8.028497 9.067580 9.019431 7.911389 6.703219 27 C 8.692835 9.599278 9.351169 8.128337 7.045000 28 C 10.076450 10.982945 10.710683 9.466427 8.407898 29 C 10.840722 11.846010 11.700179 10.511687 9.372922 30 C 10.324279 11.428735 11.445925 10.353053 9.126220 31 C 8.969699 10.097959 10.176549 9.136071 7.877511 32 H 7.856873 8.285880 7.994595 7.228021 6.741373 33 H 9.066907 10.018710 10.065905 9.163218 8.118596 34 H 5.100570 5.995589 5.839472 4.719681 3.523971 35 H 6.799522 8.069804 8.400508 7.546916 6.172727 36 H 2.933087 4.253196 5.274546 5.287629 4.290279 37 H 1.084939 2.132983 3.389590 3.876038 3.404599 38 H 2.146848 1.084560 2.160175 3.411781 3.875251 39 H 3.876019 3.412025 2.159471 1.084698 2.148209 40 H 3.398335 3.874888 3.394477 2.142383 1.084195 41 H 8.244426 9.037121 8.657443 7.381118 6.397756 42 H 11.918362 12.912713 12.738173 11.529228 10.412337 43 H 11.056676 12.212711 12.312924 11.266555 10.007769 44 H 7.075747 8.226499 8.532557 7.756718 6.527522 45 H 5.397500 6.492433 6.784674 6.065136 4.879179 46 H 6.459316 7.453213 7.339717 6.187294 4.952796 47 H 6.799640 7.963524 8.127896 7.168449 5.851805 48 H 7.843801 8.951914 8.958355 7.849723 6.564126 26 27 28 29 30 26 C 0.000000 27 C 1.395989 0.000000 28 C 2.409902 1.386421 0.000000 29 C 2.829649 2.430741 1.386335 0.000000 30 C 2.446038 2.787340 2.382526 1.391418 0.000000 31 C 1.396797 2.381092 2.723886 2.397110 1.385866 32 H 5.642021 5.643283 6.470201 7.228673 7.228039 33 H 3.162100 3.687381 4.100727 4.095281 3.617064 34 H 3.194004 3.609489 4.994405 5.877680 5.634258 35 H 2.767709 4.041898 5.001265 5.063021 4.113930 36 H 7.304875 8.310917 9.599716 10.036412 9.227579 37 H 8.334010 9.139648 10.510039 11.160494 10.519536 38 H 10.045408 10.623432 12.009038 12.841927 12.377864 39 H 8.132492 8.164266 9.448145 10.585920 10.569332 40 H 5.885559 6.108994 7.449800 8.465218 8.311718 41 H 2.148325 1.082854 2.147691 3.405767 3.870089 42 H 3.913641 3.407670 2.149716 1.084171 2.164288 43 H 3.413455 3.871214 3.380196 2.164154 1.084388 44 H 2.742658 3.995552 4.933656 4.988857 4.050726 45 H 3.461528 4.494116 5.718845 6.140457 5.431877 46 H 3.325935 3.647162 4.728671 5.440471 5.229783 47 H 4.007787 4.719049 5.632528 5.960761 5.413814 48 H 2.667275 3.184246 3.921834 4.236633 3.855547 31 32 33 34 35 31 C 0.000000 32 H 6.483898 0.000000 33 H 3.112306 4.161175 0.000000 34 H 4.433479 5.022354 4.969902 0.000000 35 H 2.843436 7.122793 4.791879 3.470648 0.000000 36 H 7.868144 8.734657 8.564148 5.214456 5.208536 37 H 9.141688 8.331606 9.254662 5.631608 6.810905 38 H 11.031091 9.043570 10.859158 7.020521 8.936141 39 H 9.429774 7.266549 9.429811 5.006685 8.086204 40 H 7.122608 6.380352 7.533449 2.734599 5.635902 41 H 3.370162 5.311061 4.248742 3.170876 4.519032 42 H 3.390765 8.013887 4.862836 6.931987 6.069830 43 H 2.136918 8.013295 4.119105 6.555910 4.589427 44 H 2.804044 5.153599 2.683092 3.646382 2.568108 45 H 4.102077 4.596398 3.788992 2.561095 3.016066 46 H 4.257180 7.415420 6.258637 2.641264 3.063105 47 H 4.437494 8.591232 6.841306 3.868588 2.510499 48 H 3.075252 7.888771 5.746573 3.736649 2.475231 36 37 38 39 40 36 H 0.000000 37 H 2.315684 0.000000 38 H 4.712998 2.456206 0.000000 39 H 6.300902 4.960702 4.307913 0.000000 40 H 4.762300 4.301837 4.959433 2.471561 0.000000 41 H 8.203200 8.802368 10.083913 7.314851 5.414528 42 H 11.099109 12.243786 13.913838 11.562122 9.484476 43 H 9.744893 11.168674 13.130080 11.535024 9.235605 44 H 6.052677 7.094527 9.033669 8.267678 6.088162 45 H 4.839709 5.507683 7.312227 6.633821 4.569622 46 H 5.797982 6.887764 8.475986 6.418901 4.079438 47 H 5.361906 6.975735 8.889119 7.592678 5.200566 48 H 6.696615 8.117371 9.938694 8.119443 5.731252 41 42 43 44 45 41 H 0.000000 42 H 4.291587 0.000000 43 H 4.954050 2.521305 0.000000 44 H 4.484723 5.988657 4.527778 0.000000 45 H 4.574845 7.199741 6.081347 1.771382 0.000000 46 H 3.479273 6.394936 6.068350 4.773104 4.408243 47 H 4.881034 6.874290 5.998748 4.913555 4.818501 48 H 3.541645 5.133030 4.556489 4.419064 4.734348 46 47 48 46 H 0.000000 47 H 1.775238 0.000000 48 H 1.775372 1.770467 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292894 0.0726935 0.0656590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.8533582825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.008160 -0.007669 0.012547 Rot= 1.000000 0.000369 -0.000034 -0.000228 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2640 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2608 480. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.20999751 A.U. after 10 cycles NFock= 10 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 -0.000066225 -0.000181846 -0.000078489 2 9 -0.000467261 -0.000137784 0.000069199 3 9 -0.000431163 0.000169856 0.000204079 4 8 -0.000762729 -0.000320507 0.000496102 5 7 -0.001477806 -0.001002453 -0.000426716 6 7 0.000167928 0.000994449 -0.000855606 7 7 -0.000309119 -0.000902663 0.000522225 8 7 -0.000190368 -0.000213077 -0.000119699 9 7 -0.000361869 0.000140987 -0.000111272 10 6 0.001637862 0.000268235 0.000709827 11 6 -0.000333451 0.000390666 0.000026854 12 6 0.000255014 0.000360973 0.000234191 13 6 0.000479408 -0.000043230 0.000090290 14 6 0.000418825 -0.000030966 0.000143247 15 6 -0.000162631 -0.000033186 0.000008838 16 6 -0.000010370 -0.000090083 0.000163930 17 6 -0.000033692 0.000251158 0.000279398 18 6 -0.000031634 -0.000162494 -0.000292272 19 6 0.000582929 -0.000238442 0.000097187 20 6 0.000064593 -0.000017495 -0.000012461 21 6 0.000130921 -0.000094686 -0.000051050 22 6 -0.000108815 0.000089411 -0.000322572 23 6 -0.000045409 -0.000009538 0.000121924 24 6 -0.000319125 0.000130636 0.000052463 25 6 -0.000017507 -0.000013939 0.000053462 26 6 0.000091353 0.000223855 -0.000243077 27 6 -0.000054806 -0.000140656 -0.000079243 28 6 0.000448664 -0.000161682 -0.000421442 29 6 -0.000013005 0.000022363 0.000043308 30 6 0.000010155 -0.000045617 0.000086326 31 6 0.000363552 0.000023226 -0.000243507 32 1 0.000147833 0.000041335 0.000055177 33 1 -0.000082159 -0.000092124 -0.000112336 34 1 0.000495399 0.000432855 -0.000206436 35 1 -0.000096436 0.000259877 -0.000113957 36 1 0.000006791 0.000014356 0.000021495 37 1 -0.000049437 0.000051550 0.000004029 38 1 0.000064347 -0.000038395 0.000051885 39 1 0.000051969 -0.000023794 0.000040765 40 1 -0.000034169 0.000015005 -0.000000057 41 1 -0.000068750 0.000126952 0.000047966 42 1 0.000054279 -0.000030764 0.000007697 43 1 -0.000049327 0.000008479 0.000028656 44 1 0.000047809 -0.000065295 -0.000076469 45 1 -0.000006838 0.000065311 0.000113976 46 1 0.000004999 0.000051079 -0.000015922 47 1 -0.000001903 -0.000031614 0.000014418 48 1 0.000061375 -0.000010283 -0.000006331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637862 RMS 0.000319855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277402 RMS 0.000221580 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.42D-06 DEPred=-4.22D-05 R=-3.36D-02 Trust test=-3.36D-02 RLast= 9.33D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00313 0.00549 0.00746 0.00821 Eigenvalues --- 0.01090 0.01168 0.01299 0.01479 0.01666 Eigenvalues --- 0.01700 0.01707 0.01789 0.01804 0.01994 Eigenvalues --- 0.02062 0.02069 0.02131 0.02137 0.02159 Eigenvalues --- 0.02170 0.02173 0.02174 0.02197 0.02204 Eigenvalues --- 0.02210 0.02227 0.02231 0.02244 0.02244 Eigenvalues --- 0.02252 0.02259 0.02265 0.02385 0.02464 Eigenvalues --- 0.02496 0.02516 0.02551 0.04220 0.04493 Eigenvalues --- 0.04985 0.05370 0.05488 0.05573 0.05620 Eigenvalues --- 0.05902 0.06691 0.07218 0.09609 0.12718 Eigenvalues --- 0.15702 0.15895 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16023 0.16325 0.16456 Eigenvalues --- 0.17364 0.18708 0.20777 0.21947 0.22007 Eigenvalues --- 0.22372 0.22958 0.23109 0.23532 0.23660 Eigenvalues --- 0.23830 0.24032 0.24567 0.24899 0.24979 Eigenvalues --- 0.24998 0.24999 0.25000 0.25029 0.25189 Eigenvalues --- 0.26106 0.27264 0.28577 0.29035 0.29417 Eigenvalues --- 0.30396 0.31956 0.33235 0.34353 0.34433 Eigenvalues --- 0.34495 0.34568 0.34598 0.34759 0.35334 Eigenvalues --- 0.35373 0.35414 0.35450 0.35458 0.35493 Eigenvalues --- 0.35509 0.35682 0.35813 0.35835 0.35947 Eigenvalues --- 0.36637 0.39075 0.40963 0.41616 0.42350 Eigenvalues --- 0.42869 0.43024 0.44824 0.45297 0.45375 Eigenvalues --- 0.46621 0.46635 0.46884 0.46964 0.47445 Eigenvalues --- 0.47676 0.47995 0.48097 0.49070 0.51950 Eigenvalues --- 0.52428 0.53592 0.54138 0.56496 0.59231 Eigenvalues --- 0.62918 0.64102 1.26172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.29028522D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48892 1.40488 -0.21569 -0.18185 -0.20282 RFO-DIIS coefs: -0.29345 Iteration 1 RMS(Cart)= 0.01966336 RMS(Int)= 0.00005882 Iteration 2 RMS(Cart)= 0.00011539 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28248 0.00009 0.00117 -0.00075 0.00042 3.28290 R2 3.23993 0.00001 -0.00019 0.00044 0.00025 3.24018 R3 2.55841 0.00037 0.00015 0.00051 0.00066 2.55906 R4 2.54281 -0.00050 -0.00037 -0.00065 -0.00103 2.54179 R5 2.65484 -0.00022 -0.00029 -0.00051 -0.00080 2.65403 R6 1.84995 -0.00048 -0.00101 0.00009 -0.00092 1.84902 R7 2.55165 0.00064 0.00071 -0.00020 0.00051 2.55216 R8 2.54228 -0.00010 -0.00008 0.00032 0.00025 2.54252 R9 2.73459 -0.00037 0.00003 -0.00121 -0.00118 2.73340 R10 2.49767 0.00016 -0.00001 0.00011 0.00010 2.49777 R11 2.56695 -0.00027 0.00007 -0.00039 -0.00033 2.56662 R12 2.49924 0.00058 0.00057 -0.00062 -0.00005 2.49919 R13 2.46661 -0.00025 -0.00030 -0.00017 -0.00047 2.46614 R14 2.60573 -0.00012 0.00018 -0.00052 -0.00034 2.60539 R15 2.19847 -0.00037 0.00007 -0.00035 -0.00028 2.19819 R16 2.04438 0.00016 0.00021 -0.00004 0.00017 2.04455 R17 2.04265 0.00009 -0.00001 0.00023 0.00021 2.04286 R18 2.93692 0.00016 0.00076 -0.00087 -0.00011 2.93680 R19 2.06168 -0.00006 -0.00030 0.00044 0.00014 2.06182 R20 2.06165 0.00009 -0.00019 0.00062 0.00043 2.06209 R21 2.95910 0.00020 0.00112 -0.00163 -0.00051 2.95858 R22 2.88030 0.00048 0.00081 0.00013 0.00094 2.88124 R23 2.89973 0.00002 -0.00010 0.00016 0.00005 2.89978 R24 2.84334 0.00006 0.00055 -0.00112 -0.00058 2.84276 R25 2.06581 0.00025 -0.00006 0.00057 0.00051 2.06632 R26 2.06451 -0.00003 -0.00001 -0.00004 -0.00005 2.06446 R27 2.06541 0.00002 -0.00018 0.00030 0.00011 2.06552 R28 2.06490 0.00000 0.00011 -0.00016 -0.00005 2.06485 R29 2.59222 0.00006 -0.00002 0.00018 0.00016 2.59238 R30 2.04203 0.00001 0.00010 -0.00012 -0.00002 2.04201 R31 2.77694 -0.00007 -0.00002 -0.00014 -0.00016 2.77677 R32 2.70003 0.00018 -0.00029 0.00074 0.00045 2.70048 R33 2.65195 -0.00012 0.00033 -0.00070 -0.00037 2.65158 R34 2.65091 -0.00016 0.00049 -0.00097 -0.00047 2.65043 R35 2.61793 -0.00008 -0.00023 0.00016 -0.00007 2.61786 R36 2.05024 0.00006 -0.00002 0.00018 0.00017 2.05040 R37 2.65108 -0.00006 0.00049 -0.00075 -0.00026 2.65083 R38 2.04952 0.00004 0.00007 0.00001 0.00008 2.04960 R39 2.64949 -0.00011 0.00025 -0.00054 -0.00029 2.64920 R40 2.61970 -0.00008 -0.00030 0.00025 -0.00004 2.61966 R41 2.04978 0.00004 0.00013 -0.00008 0.00005 2.04984 R42 2.04883 -0.00001 -0.00003 0.00006 0.00003 2.04886 R43 2.63804 0.00005 0.00027 -0.00029 -0.00002 2.63802 R44 2.63956 0.00003 -0.00011 0.00011 -0.00000 2.63956 R45 2.61996 0.00015 0.00021 0.00002 0.00023 2.62018 R46 2.04630 -0.00010 -0.00006 -0.00011 -0.00017 2.04613 R47 2.61979 -0.00005 0.00022 -0.00026 -0.00005 2.61975 R48 2.62940 0.00001 -0.00021 0.00024 0.00003 2.62943 R49 2.04879 -0.00001 0.00008 -0.00011 -0.00003 2.04875 R50 2.61891 -0.00011 0.00000 -0.00020 -0.00020 2.61871 R51 2.04920 0.00003 -0.00002 0.00008 0.00007 2.04926 A1 1.56436 0.00001 0.00029 -0.00056 -0.00027 1.56409 A2 1.85176 0.00048 0.00038 0.00244 0.00282 1.85457 A3 1.91523 -0.00078 -0.00138 -0.00014 -0.00152 1.91370 A4 2.10990 0.00065 0.00001 0.00099 0.00100 2.11089 A5 2.25752 0.00013 0.00133 -0.00077 0.00055 2.25807 A6 1.78477 0.00122 0.00251 -0.00003 0.00248 1.78726 A7 1.78234 0.00095 0.00187 0.00019 0.00207 1.78441 A8 1.96102 -0.00001 -0.00023 -0.00001 -0.00024 1.96078 A9 2.01353 -0.00128 -0.00271 -0.00003 -0.00274 2.01079 A10 2.11973 0.00068 0.00146 0.00008 0.00154 2.12127 A11 2.14990 0.00060 0.00124 -0.00004 0.00121 2.15111 A12 1.92890 -0.00012 -0.00029 0.00001 -0.00028 1.92862 A13 2.14624 -0.00003 -0.00056 0.00046 -0.00010 2.14613 A14 2.20792 0.00015 0.00086 -0.00042 0.00044 2.20836 A15 1.96920 -0.00018 -0.00107 0.00055 -0.00051 1.96869 A16 1.89832 0.00003 0.00081 -0.00094 -0.00013 1.89819 A17 1.85703 0.00007 0.00030 0.00028 0.00059 1.85761 A18 1.93110 -0.00004 -0.00018 -0.00101 -0.00119 1.92991 A19 1.91095 0.00015 0.00066 0.00030 0.00096 1.91192 A20 1.89454 -0.00002 -0.00050 0.00088 0.00038 1.89492 A21 1.91618 -0.00027 0.00054 -0.00022 0.00031 1.91649 A22 1.92562 0.00028 0.00043 -0.00044 -0.00002 1.92560 A23 1.87163 0.00019 -0.00007 0.00136 0.00129 1.87293 A24 1.90695 0.00019 0.00039 -0.00094 -0.00056 1.90639 A25 1.91572 0.00014 -0.00053 0.00036 -0.00016 1.91555 A26 1.92755 -0.00054 -0.00076 -0.00007 -0.00083 1.92672 A27 1.94736 0.00000 -0.00044 0.00083 0.00038 1.94774 A28 1.92691 0.00072 0.00225 -0.00206 0.00019 1.92710 A29 1.88553 -0.00039 -0.00069 -0.00038 -0.00107 1.88447 A30 1.91154 -0.00054 0.00056 -0.00135 -0.00081 1.91074 A31 1.90145 0.00018 -0.00078 0.00150 0.00071 1.90217 A32 1.88982 0.00002 -0.00095 0.00157 0.00061 1.89043 A33 1.92574 -0.00005 -0.00005 -0.00066 -0.00072 1.92502 A34 1.92527 0.00003 -0.00022 0.00072 0.00051 1.92577 A35 1.93064 0.00002 0.00007 0.00012 0.00019 1.93083 A36 1.89616 0.00001 0.00016 -0.00008 0.00008 1.89624 A37 1.89671 -0.00002 0.00007 -0.00049 -0.00042 1.89628 A38 1.88843 0.00001 -0.00002 0.00039 0.00036 1.88879 A39 1.98168 0.00003 -0.00029 0.00065 0.00035 1.98203 A40 2.14302 0.00001 -0.00150 0.00161 0.00009 2.14310 A41 2.15816 -0.00005 0.00177 -0.00219 -0.00044 2.15772 A42 1.92878 -0.00015 -0.00052 0.00035 -0.00017 1.92861 A43 2.10520 0.00008 0.00047 -0.00021 0.00026 2.10545 A44 2.24902 0.00006 0.00000 -0.00015 -0.00015 2.24887 A45 1.98879 0.00012 0.00078 -0.00041 0.00037 1.98917 A46 2.08963 -0.00010 -0.00042 -0.00003 -0.00045 2.08919 A47 2.20467 -0.00002 -0.00037 0.00045 0.00008 2.20475 A48 2.11456 0.00004 0.00007 0.00025 0.00031 2.11488 A49 2.09405 -0.00002 -0.00037 0.00022 -0.00015 2.09390 A50 2.07458 -0.00002 0.00031 -0.00047 -0.00016 2.07441 A51 2.10880 -0.00000 -0.00023 0.00030 0.00007 2.10887 A52 2.09883 -0.00002 0.00029 -0.00060 -0.00031 2.09852 A53 2.07541 0.00003 -0.00005 0.00029 0.00024 2.07565 A54 2.08995 0.00009 -0.00016 0.00057 0.00040 2.09035 A55 2.09862 0.00004 -0.00016 0.00058 0.00042 2.09904 A56 2.09457 -0.00013 0.00032 -0.00115 -0.00082 2.09375 A57 2.09380 0.00013 -0.00017 0.00057 0.00039 2.09419 A58 2.09494 0.00004 -0.00026 0.00066 0.00040 2.09534 A59 2.09444 -0.00017 0.00043 -0.00123 -0.00080 2.09364 A60 2.08941 0.00012 -0.00030 0.00092 0.00062 2.09003 A61 2.09447 -0.00012 0.00035 -0.00113 -0.00078 2.09369 A62 2.09930 0.00000 -0.00004 0.00021 0.00017 2.09946 A63 2.10916 -0.00001 -0.00004 -0.00009 -0.00013 2.10903 A64 2.08361 -0.00003 0.00006 -0.00048 -0.00042 2.08319 A65 2.09038 0.00005 -0.00002 0.00057 0.00055 2.09093 A66 2.09978 0.00023 0.00058 -0.00013 0.00044 2.10022 A67 2.14148 -0.00015 -0.00018 -0.00021 -0.00040 2.14108 A68 2.04183 -0.00008 -0.00035 0.00032 -0.00003 2.04180 A69 2.09477 0.00003 0.00026 -0.00016 0.00010 2.09487 A70 2.08764 -0.00009 -0.00016 -0.00031 -0.00047 2.08717 A71 2.10077 0.00006 -0.00009 0.00047 0.00037 2.10114 A72 2.06895 0.00012 0.00023 0.00023 0.00046 2.06942 A73 2.07652 -0.00006 0.00009 -0.00029 -0.00020 2.07631 A74 2.13771 -0.00006 -0.00032 0.00006 -0.00026 2.13745 A75 2.06162 0.00002 0.00019 -0.00002 0.00017 2.06179 A76 2.10244 -0.00007 -0.00030 -0.00023 -0.00054 2.10191 A77 2.11912 0.00005 0.00012 0.00025 0.00037 2.11949 A78 2.08280 0.00002 -0.00010 0.00008 -0.00001 2.08279 A79 2.11859 0.00004 0.00011 0.00023 0.00034 2.11893 A80 2.08179 -0.00006 -0.00002 -0.00031 -0.00033 2.08146 A81 2.08277 0.00001 -0.00004 0.00012 0.00008 2.08285 A82 2.05278 -0.00007 -0.00028 0.00018 -0.00010 2.05268 A83 2.14763 0.00006 0.00032 -0.00030 0.00003 2.14766 A84 3.14534 -0.00034 -0.00307 -0.00603 -0.00909 3.13625 A85 3.14088 0.00006 0.00217 -0.00256 -0.00039 3.14049 D1 -0.00085 0.00016 0.00317 -0.00121 0.00195 0.00110 D2 3.11420 0.00001 0.00037 0.00149 0.00185 3.11604 D3 0.00990 -0.00019 -0.00322 0.00009 -0.00314 0.00676 D4 -3.11251 -0.00003 -0.00070 0.00066 -0.00004 -3.11254 D5 1.28588 -0.00021 -0.00782 -0.00103 -0.00885 1.27703 D6 -0.81680 -0.00046 -0.00891 0.00056 -0.00835 -0.82514 D7 -2.91686 -0.00008 -0.00820 0.00008 -0.00812 -2.92498 D8 0.00312 -0.00005 -0.00057 -0.00004 -0.00061 0.00251 D9 3.11233 -0.00000 -0.00205 0.00224 0.00020 3.11253 D10 -0.00456 0.00009 0.00056 0.00119 0.00175 -0.00281 D11 -3.13036 -0.00004 0.00031 -0.00215 -0.00185 -3.13221 D12 -3.11022 0.00003 0.00221 -0.00138 0.00084 -3.10938 D13 0.04717 -0.00009 0.00196 -0.00472 -0.00275 0.04441 D14 -1.56420 -0.00009 -0.00345 0.00132 -0.00214 -1.56633 D15 2.56942 0.00006 -0.00308 0.00291 -0.00017 2.56925 D16 0.53161 0.00003 -0.00306 0.00220 -0.00086 0.53074 D17 1.53799 -0.00006 -0.00530 0.00411 -0.00119 1.53680 D18 -0.61159 0.00009 -0.00492 0.00570 0.00078 -0.61081 D19 -2.64940 0.00006 -0.00491 0.00500 0.00009 -2.64931 D20 -0.00079 -0.00001 0.00044 -0.00114 -0.00070 -0.00149 D21 3.13313 0.00002 -0.00019 0.00054 0.00035 3.13349 D22 -0.00181 0.00005 -0.00013 0.00183 0.00170 -0.00011 D23 -3.13559 0.00003 0.00051 0.00011 0.00062 -3.13496 D24 0.00373 -0.00008 -0.00025 -0.00173 -0.00199 0.00174 D25 3.12884 0.00005 -0.00000 0.00177 0.00176 3.13060 D26 -0.00851 -0.00008 -0.00218 0.00199 -0.00019 -0.00870 D27 -3.12330 0.00007 0.00074 -0.00081 -0.00009 -3.12339 D28 0.01656 -0.00008 -0.00038 -0.00195 -0.00233 0.01423 D29 -3.13829 -0.00006 -0.00063 -0.00109 -0.00172 -3.14002 D30 0.91460 0.00006 0.00631 0.00241 0.00872 0.92331 D31 3.02855 0.00036 0.00740 0.00113 0.00853 3.03708 D32 -1.13859 -0.00009 0.00639 0.00067 0.00706 -1.13153 D33 3.04584 -0.00006 0.00647 0.00085 0.00732 3.05315 D34 -1.12340 0.00024 0.00756 -0.00043 0.00713 -1.11626 D35 0.99265 -0.00021 0.00655 -0.00089 0.00565 0.99831 D36 -1.14993 -0.00001 0.00616 0.00150 0.00766 -1.14227 D37 0.96402 0.00029 0.00726 0.00022 0.00748 0.97150 D38 3.08007 -0.00016 0.00624 -0.00024 0.00600 3.08607 D39 -1.05735 -0.00010 -0.00537 0.00065 -0.00472 -1.06207 D40 1.07266 -0.00028 -0.00342 -0.00194 -0.00535 1.06730 D41 3.13617 -0.00007 -0.00370 -0.00144 -0.00514 3.13102 D42 3.11763 -0.00006 -0.00654 0.00181 -0.00473 3.11290 D43 -1.03555 -0.00024 -0.00459 -0.00078 -0.00537 -1.04092 D44 1.02796 -0.00003 -0.00486 -0.00029 -0.00516 1.02281 D45 1.00878 -0.00002 -0.00566 0.00201 -0.00365 1.00513 D46 3.13879 -0.00020 -0.00371 -0.00058 -0.00429 3.13450 D47 -1.08089 0.00001 -0.00398 -0.00009 -0.00407 -1.08496 D48 -0.00167 -0.00003 -0.00992 -0.00248 -0.01239 -0.01406 D49 -3.12780 -0.00013 -0.01316 -0.00067 -0.01382 3.14157 D50 2.07908 -0.00016 -0.00962 -0.00174 -0.01136 2.06772 D51 -1.04705 -0.00027 -0.01285 0.00006 -0.01279 -1.05984 D52 -2.10050 -0.00017 -0.00995 -0.00273 -0.01268 -2.11318 D53 1.05656 -0.00028 -0.01319 -0.00092 -0.01411 1.04245 D54 1.00930 0.00028 0.00226 -0.00412 -0.00186 1.00744 D55 3.10447 0.00029 0.00230 -0.00419 -0.00189 3.10258 D56 -1.09002 0.00033 0.00217 -0.00316 -0.00099 -1.09101 D57 -1.12954 -0.00026 -0.00066 -0.00113 -0.00179 -1.13134 D58 0.96563 -0.00026 -0.00063 -0.00120 -0.00183 0.96380 D59 3.05432 -0.00021 -0.00076 -0.00017 -0.00092 3.05339 D60 3.08954 -0.00008 0.00063 -0.00312 -0.00249 3.08705 D61 -1.09847 -0.00008 0.00067 -0.00319 -0.00252 -1.10099 D62 0.99022 -0.00003 0.00054 -0.00216 -0.00162 0.98860 D63 2.38879 -0.00014 -0.00424 -0.00351 -0.00775 2.38104 D64 -0.78204 -0.00030 -0.00738 -0.00048 -0.00786 -0.78990 D65 -1.74342 -0.00002 -0.00294 -0.00476 -0.00769 -1.75111 D66 1.36894 -0.00018 -0.00607 -0.00173 -0.00780 1.36114 D67 0.32791 -0.00010 -0.00413 -0.00281 -0.00694 0.32097 D68 -2.84292 -0.00026 -0.00726 0.00022 -0.00704 -2.84996 D69 -0.01687 0.00020 0.00275 0.00100 0.00375 -0.01312 D70 3.13901 0.00017 0.00302 0.00007 0.00310 -3.14107 D71 3.10352 0.00001 -0.00004 0.00036 0.00033 3.10384 D72 -0.02378 -0.00001 0.00024 -0.00056 -0.00033 -0.02411 D73 2.85975 -0.00001 -0.00067 0.00049 -0.00018 2.85957 D74 -0.28154 -0.00004 -0.00125 0.00038 -0.00087 -0.28241 D75 -0.29689 0.00001 -0.00095 0.00146 0.00051 -0.29638 D76 2.84501 -0.00001 -0.00153 0.00135 -0.00018 2.84483 D77 3.13220 -0.00003 -0.00085 -0.00013 -0.00099 3.13122 D78 -0.02822 -0.00003 -0.00050 -0.00081 -0.00131 -0.02953 D79 -0.00970 -0.00001 -0.00028 -0.00002 -0.00030 -0.01000 D80 3.11307 -0.00001 0.00007 -0.00070 -0.00063 3.11244 D81 -3.13534 0.00003 0.00076 0.00023 0.00099 -3.13435 D82 -0.00272 0.00002 0.00048 0.00061 0.00110 -0.00163 D83 0.00655 0.00001 0.00019 0.00012 0.00031 0.00687 D84 3.13917 -0.00000 -0.00009 0.00051 0.00042 3.13959 D85 0.00641 -0.00000 0.00016 -0.00020 -0.00004 0.00637 D86 3.13816 0.00000 0.00033 -0.00030 0.00003 3.13818 D87 -3.11661 0.00000 -0.00019 0.00048 0.00029 -3.11631 D88 0.01514 0.00001 -0.00002 0.00038 0.00036 0.01550 D89 3.13759 0.00002 0.00039 0.00024 0.00063 3.13822 D90 0.00012 0.00001 0.00005 0.00033 0.00038 0.00050 D91 0.00582 0.00001 0.00022 0.00034 0.00055 0.00637 D92 -3.13165 0.00000 -0.00012 0.00043 0.00030 -3.13135 D93 -3.14068 -0.00002 -0.00047 -0.00014 -0.00062 -3.14129 D94 0.00467 -0.00001 -0.00017 -0.00047 -0.00063 0.00403 D95 -0.00321 -0.00001 -0.00013 -0.00023 -0.00037 -0.00358 D96 -3.14105 -0.00000 0.00017 -0.00056 -0.00039 -3.14144 D97 -0.00019 0.00000 0.00001 0.00001 0.00002 -0.00017 D98 -3.13277 0.00001 0.00029 -0.00038 -0.00008 -3.13286 D99 3.13764 -0.00001 -0.00030 0.00033 0.00004 3.13768 D100 0.00506 0.00001 -0.00001 -0.00005 -0.00007 0.00499 D101 -3.12722 -0.00003 -0.00116 0.00050 -0.00066 -3.12788 D102 0.01649 -0.00009 -0.00168 -0.00053 -0.00220 0.01428 D103 -0.00023 0.00006 0.00190 -0.00121 0.00069 0.00046 D104 -3.13971 0.00001 0.00138 -0.00224 -0.00086 -3.14057 D105 -0.00963 -0.00014 -0.00074 -0.00180 -0.00254 -0.01217 D106 3.12776 0.00005 0.00095 -0.00011 0.00084 3.12859 D107 -3.13624 -0.00024 -0.00389 -0.00004 -0.00393 -3.14017 D108 0.00114 -0.00006 -0.00220 0.00165 -0.00055 0.00059 D109 3.14082 -0.00003 -0.00061 0.00040 -0.00021 3.14060 D110 -0.00097 -0.00002 -0.00035 0.00017 -0.00019 -0.00116 D111 -0.00291 0.00003 -0.00009 0.00143 0.00134 -0.00156 D112 3.13849 0.00004 0.00017 0.00120 0.00137 3.13986 D113 -3.14052 -0.00003 -0.00076 0.00030 -0.00046 -3.14098 D114 0.00050 0.00002 0.00025 -0.00012 0.00013 0.00063 D115 0.00127 -0.00003 -0.00102 0.00054 -0.00049 0.00078 D116 -3.14090 0.00001 -0.00001 0.00011 0.00011 -3.14079 D117 -0.00036 0.00004 0.00076 -0.00014 0.00062 0.00027 D118 3.14123 0.00008 0.00146 -0.00006 0.00140 -3.14055 D119 -3.14137 -0.00000 -0.00027 0.00029 0.00002 -3.14134 D120 0.00022 0.00004 0.00043 0.00037 0.00080 0.00102 D121 3.13659 0.00019 0.00254 0.00068 0.00322 3.13981 D122 -0.00086 0.00000 0.00087 -0.00098 -0.00011 -0.00097 D123 -0.00500 0.00015 0.00185 0.00060 0.00246 -0.00254 D124 3.14074 -0.00004 0.00019 -0.00106 -0.00087 3.13987 Item Value Threshold Converged? Maximum Force 0.001277 0.000002 NO RMS Force 0.000222 0.000001 NO Maximum Displacement 0.081025 0.000006 NO RMS Displacement 0.019664 0.000004 NO Predicted change in Energy=-3.507803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977074 7.951107 6.688350 2 9 0 -1.997587 10.818223 2.791830 3 9 0 2.389826 9.353713 -0.039202 4 8 0 1.074067 8.419671 4.477856 5 7 0 1.116258 11.197905 5.101236 6 7 0 2.118253 10.920345 5.963178 7 7 0 2.709635 12.609946 4.578781 8 7 0 -0.492792 7.384013 6.487427 9 7 0 3.782484 4.248303 11.980011 10 6 0 3.046428 11.792530 5.609851 11 6 0 1.486150 12.202141 4.285815 12 6 0 -0.111339 10.433050 5.116580 13 6 0 -0.060030 9.193132 4.181079 14 6 0 -1.362239 8.346084 4.375793 15 6 0 -1.386843 7.126063 3.445402 16 6 0 -1.482882 7.890056 5.804243 17 6 0 -2.190739 7.253379 8.042898 18 6 0 -0.867135 7.024147 7.764619 19 6 0 2.996403 4.718737 11.263161 20 6 0 0.125055 6.437783 8.676150 21 6 0 -0.109195 6.369314 10.057917 22 6 0 0.825931 5.803925 10.909367 23 6 0 2.026686 5.299216 10.388615 24 6 0 2.276314 5.369006 9.010891 25 6 0 1.331375 5.933736 8.168339 26 6 0 0.066907 9.646629 2.730940 27 6 0 1.184032 9.286995 1.974997 28 6 0 1.300740 9.716500 0.661833 29 6 0 0.338551 10.503356 0.047903 30 6 0 -0.780640 10.869136 0.789322 31 6 0 -0.895298 10.440130 2.102005 32 1 0 3.999107 11.843097 6.120165 33 1 0 0.841180 12.603071 3.516459 34 1 0 0.886933 7.974326 5.328758 35 1 0 -2.218527 8.986068 4.145952 36 1 0 -2.741101 7.034797 8.946772 37 1 0 -1.022792 6.776865 10.478068 38 1 0 0.636818 5.758607 11.976395 39 1 0 3.204757 4.978608 8.608131 40 1 0 1.520039 5.980782 7.101705 41 1 0 1.955554 8.671737 2.420632 42 1 0 0.463155 10.820036 -0.981454 43 1 0 -1.566034 11.482513 0.361654 44 1 0 -0.937219 11.089471 4.838254 45 1 0 -0.258915 10.106788 6.147362 46 1 0 -0.509136 6.499232 3.619176 47 1 0 -2.284200 6.528674 3.625915 48 1 0 -1.390281 7.440067 2.398826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.935851 0.000000 3 F 8.719569 5.423000 0.000000 4 O 4.638705 4.246269 4.796610 0.000000 5 N 5.460402 3.895324 5.607774 2.847625 0.000000 6 N 5.941768 5.196924 6.209401 3.090287 1.350547 7 N 7.648119 5.344287 5.659603 4.499297 2.192184 8 N 2.556095 5.264566 7.401764 2.750639 4.365357 9 N 9.349014 12.688410 13.132639 9.001009 10.135249 10 C 7.225114 5.859403 6.187953 4.067898 2.082745 11 C 6.615424 4.035300 5.256990 3.809694 1.345445 12 C 4.104015 3.018403 5.831200 2.422158 1.446455 13 C 4.042052 2.885319 4.882454 1.404455 2.499892 14 C 2.848091 3.004011 5.880943 2.439553 3.847349 15 C 3.704894 3.798976 5.600726 2.965715 5.058380 16 C 1.737234 4.232461 7.161425 2.928785 4.265163 17 C 1.714627 6.349736 9.524355 4.972799 5.928650 18 C 2.543512 6.356223 8.771220 4.064304 5.333639 19 C 8.188989 11.571825 12.230877 7.964462 9.136951 20 C 3.983052 7.636694 9.465158 4.738584 6.035002 21 C 4.699019 8.726674 10.821440 6.061448 7.027497 22 C 6.073732 9.950370 11.615418 6.947520 7.931815 23 C 6.764769 10.215937 11.194204 6.751430 7.973694 24 C 6.297581 9.307897 9.889134 5.594673 7.113874 25 C 4.982257 7.990436 8.954345 4.457101 6.096300 26 C 5.272733 2.374547 3.627043 2.360405 3.020910 27 C 6.427682 3.624166 2.348487 2.651159 3.664634 28 C 7.598370 4.077946 1.345055 4.036729 4.683684 29 C 7.848750 3.617432 2.353082 4.950475 5.159787 30 C 6.938137 2.343841 3.610376 4.800531 4.722173 31 C 5.618148 1.354199 4.069043 3.688539 3.689981 32 H 8.008591 6.934589 6.835541 4.793003 3.124950 33 H 6.802994 3.430651 5.059581 4.298762 2.135808 34 H 4.096288 4.779562 5.742508 0.978461 3.239725 35 H 2.847864 2.288942 6.235992 3.357401 4.114070 36 H 2.448628 7.262950 10.604316 6.036936 6.855569 37 H 4.422671 8.738482 11.353373 6.564920 7.282269 38 H 6.769837 10.811848 12.663822 7.968722 8.779728 39 H 7.122945 9.746531 9.725330 5.782727 7.439073 40 H 4.927176 7.372215 7.945171 3.609938 5.602079 41 H 6.562282 4.513593 2.589298 2.252272 3.777775 42 H 8.882107 4.504767 2.598077 5.994917 6.129311 43 H 7.381663 2.556026 4.510133 5.770117 5.453378 44 H 4.175308 2.320735 6.153996 3.361992 2.073085 45 H 3.511128 3.845610 6.771746 2.722216 2.043530 46 H 4.197439 4.642594 5.471359 2.632860 5.188058 47 H 3.447013 4.379278 6.577267 3.947104 5.961661 48 H 4.602075 3.454738 4.888275 3.369718 5.263754 6 7 8 9 10 6 N 0.000000 7 N 2.262971 0.000000 8 N 4.426967 6.419412 0.000000 9 N 9.137182 11.218123 7.634078 0.000000 10 C 1.321762 1.358199 5.721123 9.901317 0.000000 11 C 2.203656 1.322516 5.654880 11.302094 2.086940 12 C 2.434186 3.603609 3.364722 10.025948 3.473182 13 C 3.302129 4.416314 2.963012 10.001979 4.295153 14 C 4.610903 5.899312 2.478007 10.054060 5.730378 15 C 5.746431 6.938203 3.181161 10.384748 6.790777 16 C 4.709149 6.430888 1.305028 8.895311 5.981784 17 C 6.028208 8.044041 2.306421 7.759558 7.345171 18 C 5.228584 7.358261 1.378714 6.862492 6.534254 19 C 8.204932 10.345741 6.487358 1.163231 9.055438 20 C 5.605927 7.846278 2.463249 5.393154 6.827146 21 C 6.514622 8.769962 3.731642 4.830973 7.691198 22 C 7.232748 9.484017 4.877423 3.508197 8.299330 23 C 7.154717 9.363085 5.090522 2.592255 8.126474 24 C 6.334897 8.500741 4.253948 3.512861 7.309023 25 C 5.508919 7.704305 2.873387 4.835025 6.619119 26 C 4.034567 4.379472 4.420848 11.335464 4.665894 27 C 4.409783 4.488782 5.176399 11.499594 4.791491 28 C 5.497438 5.069467 6.526470 12.812549 5.642713 29 C 6.191259 5.530698 7.203395 13.905451 6.319005 30 C 5.930851 5.438055 6.685608 13.780024 6.223874 31 C 4.921457 4.882423 5.360391 12.561662 5.447125 32 H 2.100888 2.150968 6.339990 9.595083 1.081931 33 H 3.232478 2.149349 6.151805 12.250924 3.146806 34 H 3.255406 5.037230 1.895950 8.155160 4.395579 35 H 5.084426 6.132423 3.320730 10.946736 6.143205 36 H 6.900191 8.937122 3.350406 7.715066 8.201619 37 H 6.886133 9.097111 4.071209 5.633839 8.087953 38 H 8.062070 10.293790 5.834957 3.489448 9.096556 39 H 6.593976 8.643965 4.894408 3.498098 7.446092 40 H 5.104252 7.192086 2.529403 5.649603 6.191277 41 H 4.199088 4.553651 4.918482 10.690471 4.593525 42 H 7.139840 6.258328 8.276732 14.906549 7.145932 43 H 6.728080 6.110369 7.448130 14.694443 6.993889 44 H 3.260362 3.959635 4.080161 10.958188 4.118142 45 H 2.519271 4.187904 2.753879 9.201878 3.749125 46 H 5.651881 6.972959 3.001662 9.663760 6.680107 47 H 6.643129 7.926425 3.482671 10.573347 7.749824 48 H 6.093172 6.949041 4.186322 11.346540 6.995642 11 12 13 14 15 11 C 0.000000 12 C 2.524247 0.000000 13 C 3.384639 1.554089 0.000000 14 C 4.794850 2.543412 1.565615 0.000000 15 C 5.892958 3.918663 2.564065 1.534498 0.000000 16 C 5.451133 2.969988 2.521344 1.504323 2.481338 17 C 7.219795 4.795576 4.818320 3.915109 4.668986 18 C 6.667207 4.382232 4.265873 3.671074 4.351565 19 C 10.342415 8.949407 8.917279 8.921392 9.280378 20 C 7.372614 5.356172 5.275592 4.934240 5.488196 21 C 8.359675 6.397716 6.520244 6.145264 6.777197 22 C 9.232795 7.474199 7.585612 7.344266 7.896530 23 C 9.229665 7.663012 7.619086 7.544684 7.949702 24 C 8.345205 6.819904 6.588591 6.601985 6.890620 25 C 7.375015 5.624810 5.334596 5.240075 5.578216 26 C 3.310971 2.518235 1.524689 2.537600 2.996181 27 C 3.732189 3.586220 2.534422 3.623897 3.666213 28 C 4.398413 4.727810 3.809292 4.771058 4.656365 29 C 4.707733 5.089089 4.354158 5.126123 5.091767 30 C 4.375010 4.400375 3.851271 4.423440 4.629562 31 C 3.680353 3.114852 2.564220 3.126207 3.609623 32 H 3.131885 4.459953 5.221012 6.634453 7.642855 33 H 1.081037 2.859488 3.589092 4.869850 5.913270 34 H 4.395590 2.662121 1.923380 2.470854 3.071911 35 H 4.907883 2.734249 2.168690 1.093451 2.154551 36 H 8.142212 5.756226 5.878638 4.951221 5.666341 37 H 8.606533 6.553166 6.813026 6.309947 7.050735 38 H 10.069037 8.334699 8.546842 8.274081 8.873724 39 H 8.591592 7.275875 6.929634 7.078844 7.235200 40 H 6.829033 5.140506 4.620158 4.618741 4.809384 41 H 4.020323 3.826540 2.726464 3.864771 3.822419 42 H 5.540835 6.137249 5.438041 6.176779 6.055163 43 H 5.023219 5.082011 4.700779 5.098238 5.340437 44 H 2.723223 1.091069 2.190307 2.814371 4.225022 45 H 3.301684 1.091209 2.177290 2.730542 4.178222 46 H 6.078548 4.227930 2.788284 2.170511 1.092467 47 H 6.843919 4.710367 3.514893 2.171476 1.093026 48 H 5.874686 4.240263 2.831825 2.174869 1.092673 16 17 18 19 20 16 C 0.000000 17 C 2.432693 0.000000 18 C 2.229801 1.371829 0.000000 19 C 7.740868 6.610670 5.699267 0.000000 20 C 3.597556 2.535569 1.469406 4.229939 0.000000 21 C 4.721590 3.028976 2.502498 3.717763 1.403153 22 C 5.978699 4.406570 3.774236 2.452296 2.424925 23 C 6.328190 5.206517 4.270240 1.429034 2.800906 24 C 5.547057 4.943930 3.764832 2.452365 2.425336 25 C 4.163674 3.763308 2.487053 3.718395 1.402549 26 C 3.864270 6.248321 5.752197 10.279341 6.756153 27 C 4.871036 7.234922 6.545799 10.508266 7.358321 28 C 6.126078 8.528629 7.899242 11.842342 8.738507 29 C 6.578936 8.993308 8.550220 12.896045 9.540498 30 C 5.875159 8.226570 7.965312 12.719857 9.091713 31 C 4.533729 6.864966 6.613239 11.480699 7.763973 32 H 6.765984 7.942079 7.043211 8.843773 7.124518 33 H 5.731294 7.635469 7.217312 11.261398 8.071309 34 H 2.418513 4.166339 3.148493 7.089842 3.761178 35 H 2.119516 4.264877 4.332452 9.801034 5.701651 36 H 3.491428 1.080585 2.215705 6.606719 2.940155 37 H 4.826543 2.742484 2.729136 4.583252 2.163201 38 H 6.865250 5.069696 4.647852 2.675383 3.408049 39 H 6.189691 5.882640 4.634226 2.675841 3.408575 40 H 3.787646 4.034256 2.688245 4.592399 2.152605 41 H 4.886992 7.128350 6.264210 9.741658 6.890050 42 H 7.643136 10.059977 9.626642 13.913080 10.610739 43 H 6.521843 8.790753 8.670027 13.616436 9.871166 44 H 3.386317 5.153316 5.009529 9.866056 6.123404 45 H 2.555333 3.932804 3.533855 8.111695 4.472561 46 H 2.767145 4.792270 4.193852 8.595899 5.096957 47 H 2.690833 4.477016 4.402549 9.459818 5.596217 48 H 3.436267 5.703608 5.407255 10.257927 6.534954 21 22 23 24 25 21 C 0.000000 22 C 1.385313 0.000000 23 C 2.411734 1.402757 0.000000 24 C 2.790615 2.428369 1.401895 0.000000 25 C 2.415673 2.790261 2.411576 1.386263 0.000000 26 C 8.028474 9.068029 9.021127 7.913111 6.704459 27 C 8.690160 9.595987 9.348872 8.126963 7.044398 28 C 10.073627 10.979328 10.707460 9.463574 8.405824 29 C 10.839333 11.844559 11.698854 10.509597 9.370624 30 C 10.325023 11.430343 11.447774 10.353290 9.125167 31 C 8.971401 10.100824 10.180122 9.138278 7.878202 32 H 7.895970 8.335293 8.058069 7.296449 6.799438 33 H 9.085902 10.044088 10.098428 9.196744 8.146184 34 H 5.092472 5.988118 5.835872 4.719765 3.524877 35 H 6.800589 8.070845 8.401521 7.546812 6.172369 36 H 2.933332 4.253297 5.274746 5.287100 4.289913 37 H 1.085028 2.133169 3.389803 3.875407 3.404089 38 H 2.147104 1.084604 2.159587 3.410857 3.874838 39 H 3.875335 3.411107 2.158880 1.084727 2.148312 40 H 3.397727 3.874449 3.394850 2.142713 1.084212 41 H 8.239689 9.031003 8.652614 7.378513 6.397061 42 H 11.916553 12.910639 12.735877 11.525982 10.409056 43 H 11.058241 12.215650 12.315874 11.267116 10.006410 44 H 7.085929 8.240395 8.550924 7.775695 6.543516 45 H 5.411429 6.509087 6.806244 6.088824 4.901810 46 H 6.452458 7.443974 7.327738 6.173066 4.939854 47 H 6.791663 7.952788 8.113533 7.151300 5.836090 48 H 7.838965 8.945271 8.949617 7.839173 6.554673 26 27 28 29 30 26 C 0.000000 27 C 1.395978 0.000000 28 C 2.410069 1.386541 0.000000 29 C 2.829568 2.430651 1.386311 0.000000 30 C 2.445964 2.787281 2.382639 1.391433 0.000000 31 C 1.396796 2.381064 2.724026 2.397022 1.385760 32 H 5.636800 5.625009 6.449573 7.215743 7.225820 33 H 3.155485 3.672876 4.085631 4.085624 3.615814 34 H 3.196513 3.613735 4.998660 5.880828 5.636240 35 H 2.767997 4.047346 5.005782 5.063083 4.108580 36 H 7.303639 8.311721 9.600429 10.035189 9.224400 37 H 8.333125 9.136358 10.507080 11.159226 10.520319 38 H 10.045892 10.619648 12.005208 12.840970 12.380521 39 H 8.134980 8.163577 9.445452 10.583736 10.569555 40 H 5.886732 6.109588 7.448197 8.462015 8.308749 41 H 2.147951 1.082764 2.147949 3.405784 3.869947 42 H 3.913537 3.407416 2.149356 1.084154 2.164506 43 H 3.413280 3.871180 3.380429 2.164401 1.084423 44 H 2.744236 3.993353 4.933154 4.991851 4.057945 45 H 3.462636 4.490300 5.716282 6.141468 5.437092 46 H 3.320678 3.652638 4.729941 5.431903 5.213238 47 H 4.006286 4.728900 5.639132 5.956432 5.398755 48 H 2.665073 3.196538 3.929489 4.230772 3.836753 31 32 33 34 35 31 C 0.000000 32 H 6.486072 0.000000 33 H 3.113574 4.162854 0.000000 34 H 4.434915 5.027856 4.971096 0.000000 35 H 2.836009 7.121734 4.779202 3.473691 0.000000 36 H 7.864739 8.748706 8.563101 5.209162 5.208495 37 H 9.142986 8.359276 9.267311 5.621063 6.812199 38 H 11.034836 9.089633 10.883885 7.011636 8.937859 39 H 9.432303 7.344534 9.468055 5.010082 8.085962 40 H 7.121561 6.440181 7.561054 2.741967 5.634278 41 H 3.369880 5.283955 4.230609 3.175773 4.527525 42 H 3.390788 7.998913 4.853178 6.935159 6.070021 43 H 2.136649 8.016313 4.123484 6.557175 4.580272 44 H 2.812553 5.155440 2.683436 3.643110 2.558385 45 H 4.108651 4.598507 3.789893 2.555479 3.016908 46 H 4.240473 7.425369 6.252260 2.654729 3.063310 47 H 4.421633 8.599088 6.832150 3.878874 2.512676 48 H 3.055076 7.891802 5.734556 3.749085 2.475593 36 37 38 39 40 36 H 0.000000 37 H 2.316027 0.000000 38 H 4.713556 2.456856 0.000000 39 H 6.300461 4.960097 4.306728 0.000000 40 H 4.761568 4.301112 4.959037 2.472236 0.000000 41 H 8.205404 8.796782 10.076607 7.313335 5.416951 42 H 11.097971 12.242382 13.912371 11.558495 9.480129 43 H 9.739980 11.170499 13.134605 11.535407 9.231531 44 H 6.047669 7.100239 9.047030 8.289185 6.104099 45 H 4.840978 5.516059 7.327117 6.659628 4.593405 46 H 5.801016 6.883700 8.467872 6.402732 4.063785 47 H 5.364368 6.971711 8.880082 7.573231 5.182039 48 H 6.698102 8.114742 9.933090 8.107320 5.719838 41 42 43 44 45 41 H 0.000000 42 H 4.291460 0.000000 43 H 4.953931 2.521988 0.000000 44 H 4.478669 5.991882 4.537602 0.000000 45 H 4.566374 7.200704 6.088973 1.771871 0.000000 46 H 3.497282 6.385961 6.046616 4.768617 4.412347 47 H 4.901116 6.869614 5.975925 4.907647 4.823109 48 H 3.565403 5.126959 4.530157 4.412961 4.737396 46 47 48 46 H 0.000000 47 H 1.775321 0.000000 48 H 1.775061 1.770728 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292197 0.0725345 0.0656069 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.4177981380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-11457.chk" B after Tr= -0.002937 0.004777 -0.007032 Rot= 1.000000 -0.000214 0.000076 0.000139 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1332 709. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.21002864 A.U. after 9 cycles NFock= 9 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 0.000105845 -0.000029386 0.000028939 2 9 -0.000052819 0.000142479 0.000037027 3 9 -0.000100413 0.000036030 0.000051621 4 8 -0.000076249 0.000168891 -0.000191265 5 7 -0.000208544 -0.000292240 -0.000014268 6 7 -0.000001367 0.000225111 -0.000156113 7 7 -0.000146963 -0.000066786 0.000207832 8 7 -0.000095463 -0.000218253 0.000150130 9 7 0.000077638 -0.000073926 -0.000193867 10 6 0.000390139 -0.000027474 0.000030710 11 6 -0.000032973 0.000137374 -0.000091425 12 6 0.000044349 0.000200999 0.000035248 13 6 0.000229904 -0.000201567 0.000142057 14 6 0.000033799 -0.000044704 0.000097313 15 6 -0.000070422 -0.000002581 -0.000004589 16 6 -0.000188104 0.000020498 -0.000028348 17 6 -0.000022565 -0.000033815 0.000128148 18 6 -0.000076105 0.000079498 -0.000031599 19 6 -0.000216853 0.000156889 0.000370017 20 6 -0.000025894 0.000015785 -0.000007503 21 6 0.000030785 -0.000033654 0.000105211 22 6 -0.000129340 0.000050683 0.000024717 23 6 0.000210580 -0.000113161 -0.000224089 24 6 -0.000097027 0.000049153 -0.000066215 25 6 0.000110561 -0.000042988 -0.000044287 26 6 0.000079420 0.000055603 -0.000048101 27 6 -0.000013496 0.000007623 0.000050315 28 6 0.000144056 -0.000052671 -0.000156633 29 6 -0.000031728 0.000034845 0.000041696 30 6 -0.000010740 0.000004828 0.000038038 31 6 0.000084820 -0.000097545 -0.000128694 32 1 0.000021626 0.000003121 0.000020513 33 1 -0.000002505 -0.000034677 -0.000018848 34 1 0.000057163 0.000059935 -0.000140552 35 1 0.000026117 -0.000088380 0.000001321 36 1 -0.000017037 -0.000005426 0.000013920 37 1 0.000005898 -0.000007317 0.000019826 38 1 -0.000014688 -0.000001827 0.000021874 39 1 0.000024499 -0.000011992 -0.000025854 40 1 0.000009624 -0.000009572 0.000003582 41 1 -0.000018727 0.000004188 0.000027738 42 1 0.000015221 -0.000006345 -0.000004880 43 1 -0.000009867 0.000000802 0.000008110 44 1 -0.000030651 -0.000001405 -0.000048917 45 1 -0.000058396 0.000033710 -0.000014726 46 1 0.000016977 0.000011708 0.000007792 47 1 0.000025495 0.000018562 0.000005702 48 1 0.000004421 -0.000020623 -0.000028622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390139 RMS 0.000101581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522677 RMS 0.000093357 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= -3.11D-05 DEPred=-3.51D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 1.7838D-01 1.5171D-01 Trust test= 8.87D-01 RLast= 5.06D-02 DXMaxT set to 1.52D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00312 0.00602 0.00714 0.00763 Eigenvalues --- 0.01074 0.01168 0.01293 0.01482 0.01633 Eigenvalues --- 0.01704 0.01743 0.01791 0.01961 0.01994 Eigenvalues --- 0.02069 0.02071 0.02131 0.02138 0.02160 Eigenvalues --- 0.02169 0.02173 0.02176 0.02201 0.02204 Eigenvalues --- 0.02210 0.02227 0.02230 0.02243 0.02249 Eigenvalues --- 0.02259 0.02264 0.02265 0.02379 0.02458 Eigenvalues --- 0.02494 0.02523 0.03257 0.04175 0.04496 Eigenvalues --- 0.05028 0.05389 0.05527 0.05589 0.05613 Eigenvalues --- 0.05907 0.06824 0.07310 0.09601 0.12717 Eigenvalues --- 0.15649 0.15852 0.15991 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16041 0.16156 0.16727 Eigenvalues --- 0.18049 0.18732 0.20687 0.21888 0.21975 Eigenvalues --- 0.22358 0.22843 0.23226 0.23531 0.23638 Eigenvalues --- 0.23816 0.24077 0.24543 0.24910 0.24970 Eigenvalues --- 0.24990 0.24999 0.24999 0.25169 0.25381 Eigenvalues --- 0.26072 0.27249 0.28480 0.29047 0.29442 Eigenvalues --- 0.30328 0.31428 0.33308 0.34392 0.34444 Eigenvalues --- 0.34517 0.34578 0.34606 0.34748 0.35326 Eigenvalues --- 0.35414 0.35418 0.35448 0.35484 0.35496 Eigenvalues --- 0.35634 0.35739 0.35817 0.35859 0.35963 Eigenvalues --- 0.37301 0.38550 0.40955 0.41606 0.42346 Eigenvalues --- 0.42875 0.43028 0.44395 0.45361 0.46001 Eigenvalues --- 0.46611 0.46632 0.46873 0.46920 0.47438 Eigenvalues --- 0.47634 0.47995 0.48209 0.49336 0.51977 Eigenvalues --- 0.52203 0.53503 0.54149 0.56357 0.59294 Eigenvalues --- 0.63062 0.64131 1.25935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.73040716D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66927 0.14508 2.77856 -0.83318 -0.56383 RFO-DIIS coefs: -0.44096 -0.75494 Iteration 1 RMS(Cart)= 0.00653854 RMS(Int)= 0.00001658 Iteration 2 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28290 0.00003 0.00042 -0.00072 -0.00030 3.28260 R2 3.24018 -0.00001 -0.00014 0.00035 0.00020 3.24038 R3 2.55906 0.00010 -0.00012 0.00038 0.00026 2.55932 R4 2.54179 -0.00012 0.00010 -0.00059 -0.00048 2.54130 R5 2.65403 -0.00021 0.00005 -0.00101 -0.00095 2.65308 R6 1.84902 -0.00016 -0.00021 0.00027 0.00005 1.84908 R7 2.55216 0.00009 0.00016 -0.00012 0.00004 2.55221 R8 2.54252 0.00007 -0.00010 0.00021 0.00012 2.54264 R9 2.73340 -0.00002 0.00031 -0.00094 -0.00063 2.73277 R10 2.49777 0.00005 -0.00004 0.00010 0.00006 2.49783 R11 2.56662 -0.00004 0.00013 -0.00026 -0.00013 2.56649 R12 2.49919 0.00009 0.00023 -0.00043 -0.00020 2.49900 R13 2.46614 0.00009 -0.00002 0.00012 0.00010 2.46625 R14 2.60539 0.00005 0.00017 -0.00021 -0.00004 2.60535 R15 2.19819 -0.00004 0.00011 -0.00024 -0.00013 2.19806 R16 2.04455 0.00003 0.00004 0.00000 0.00004 2.04460 R17 2.04286 0.00000 -0.00007 0.00014 0.00007 2.04294 R18 2.93680 0.00011 0.00029 -0.00059 -0.00030 2.93651 R19 2.06182 0.00004 -0.00016 0.00027 0.00011 2.06193 R20 2.06209 -0.00002 -0.00018 0.00034 0.00016 2.06225 R21 2.95858 0.00044 0.00043 -0.00112 -0.00069 2.95790 R22 2.88124 0.00013 0.00008 -0.00013 -0.00004 2.88120 R23 2.89978 0.00001 -0.00007 -0.00004 -0.00011 2.89968 R24 2.84276 0.00032 0.00030 -0.00020 0.00011 2.84286 R25 2.06632 -0.00007 -0.00018 0.00032 0.00014 2.06647 R26 2.06446 0.00001 0.00002 -0.00001 0.00000 2.06446 R27 2.06552 -0.00003 -0.00011 0.00013 0.00001 2.06553 R28 2.06485 0.00002 0.00006 0.00001 0.00007 2.06492 R29 2.59238 -0.00005 -0.00004 -0.00001 -0.00006 2.59232 R30 2.04201 0.00002 0.00005 -0.00005 0.00000 2.04201 R31 2.77677 -0.00001 0.00003 -0.00012 -0.00009 2.77669 R32 2.70048 -0.00002 -0.00026 0.00041 0.00015 2.70063 R33 2.65158 0.00008 0.00025 -0.00035 -0.00010 2.65147 R34 2.65043 0.00008 0.00035 -0.00049 -0.00014 2.65030 R35 2.61786 -0.00010 -0.00008 -0.00005 -0.00013 2.61773 R36 2.05040 0.00000 -0.00005 0.00012 0.00007 2.05047 R37 2.65083 0.00010 0.00029 -0.00035 -0.00006 2.65077 R38 2.04960 0.00002 0.00001 0.00005 0.00005 2.04966 R39 2.64920 0.00005 0.00020 -0.00027 -0.00007 2.64912 R40 2.61966 -0.00008 -0.00012 0.00007 -0.00005 2.61960 R41 2.04984 0.00003 0.00004 0.00001 0.00005 2.04989 R42 2.04886 -0.00000 -0.00002 0.00006 0.00004 2.04890 R43 2.63802 -0.00001 0.00013 -0.00025 -0.00012 2.63790 R44 2.63956 0.00004 -0.00006 0.00009 0.00004 2.63960 R45 2.62018 0.00007 0.00003 0.00009 0.00013 2.62031 R46 2.04613 -0.00000 0.00003 -0.00002 0.00000 2.04613 R47 2.61975 0.00001 0.00012 -0.00012 0.00000 2.61975 R48 2.62943 -0.00001 -0.00010 0.00017 0.00007 2.62949 R49 2.04875 0.00000 0.00005 -0.00007 -0.00002 2.04873 R50 2.61871 -0.00005 0.00006 -0.00018 -0.00012 2.61859 R51 2.04926 0.00000 -0.00003 0.00006 0.00003 2.04930 A1 1.56409 0.00018 0.00015 0.00008 0.00024 1.56433 A2 1.85457 0.00005 -0.00070 -0.00108 -0.00178 1.85280 A3 1.91370 -0.00016 -0.00015 -0.00024 -0.00039 1.91332 A4 2.11089 0.00017 -0.00033 0.00097 0.00063 2.11152 A5 2.25807 -0.00002 0.00045 -0.00065 -0.00021 2.25786 A6 1.78726 0.00024 0.00036 0.00030 0.00066 1.78792 A7 1.78441 0.00019 0.00022 0.00042 0.00064 1.78505 A8 1.96078 0.00008 -0.00009 0.00028 0.00020 1.96098 A9 2.01079 -0.00024 -0.00039 -0.00041 -0.00080 2.00999 A10 2.12127 0.00012 0.00019 0.00021 0.00040 2.12167 A11 2.15111 0.00012 0.00019 0.00020 0.00039 2.15150 A12 1.92862 -0.00003 -0.00005 -0.00006 -0.00012 1.92850 A13 2.14613 -0.00000 -0.00021 0.00020 -0.00003 2.14610 A14 2.20836 0.00004 0.00029 -0.00012 0.00016 2.20852 A15 1.96869 0.00004 -0.00037 0.00006 -0.00032 1.96837 A16 1.89819 -0.00002 0.00048 -0.00032 0.00016 1.89836 A17 1.85761 0.00002 -0.00001 0.00045 0.00045 1.85806 A18 1.92991 -0.00003 0.00023 -0.00081 -0.00059 1.92932 A19 1.91192 -0.00001 0.00000 0.00024 0.00024 1.91216 A20 1.89492 -0.00000 -0.00035 0.00044 0.00010 1.89502 A21 1.91649 0.00009 0.00021 0.00032 0.00053 1.91701 A22 1.92560 0.00013 -0.00021 -0.00066 -0.00089 1.92471 A23 1.87293 -0.00017 -0.00028 0.00037 0.00009 1.87302 A24 1.90639 -0.00005 0.00018 -0.00018 -0.00001 1.90638 A25 1.91555 -0.00005 -0.00015 0.00017 0.00002 1.91558 A26 1.92672 0.00005 0.00027 -0.00001 0.00026 1.92699 A27 1.94774 -0.00015 -0.00032 -0.00026 -0.00060 1.94715 A28 1.92710 0.00052 0.00024 -0.00113 -0.00090 1.92620 A29 1.88447 -0.00013 0.00033 -0.00009 0.00024 1.88471 A30 1.91074 -0.00021 0.00060 -0.00050 0.00006 1.91080 A31 1.90217 0.00011 -0.00033 0.00082 0.00049 1.90266 A32 1.89043 -0.00014 -0.00049 0.00125 0.00077 1.89120 A33 1.92502 -0.00004 0.00015 -0.00083 -0.00069 1.92433 A34 1.92577 -0.00001 -0.00023 0.00062 0.00039 1.92616 A35 1.93083 0.00005 0.00001 0.00010 0.00010 1.93093 A36 1.89624 0.00002 0.00005 0.00009 0.00014 1.89638 A37 1.89628 -0.00001 0.00017 -0.00032 -0.00016 1.89612 A38 1.88879 -0.00001 -0.00011 0.00035 0.00023 1.88902 A39 1.98203 -0.00020 -0.00013 -0.00007 -0.00024 1.98179 A40 2.14310 -0.00015 -0.00058 0.00155 0.00091 2.14401 A41 2.15772 0.00035 0.00086 -0.00144 -0.00064 2.15708 A42 1.92861 -0.00013 -0.00016 -0.00005 -0.00022 1.92839 A43 2.10545 0.00006 0.00014 0.00000 0.00014 2.10559 A44 2.24887 0.00007 0.00003 0.00003 0.00006 2.24893 A45 1.98917 0.00008 0.00027 -0.00024 0.00002 1.98919 A46 2.08919 -0.00005 -0.00009 0.00008 -0.00001 2.08918 A47 2.20475 -0.00002 -0.00018 0.00018 -0.00000 2.20475 A48 2.11488 0.00001 -0.00005 -0.00006 -0.00012 2.11476 A49 2.09390 -0.00004 -0.00014 0.00025 0.00011 2.09401 A50 2.07441 0.00003 0.00019 -0.00019 0.00000 2.07441 A51 2.10887 -0.00001 -0.00012 0.00018 0.00005 2.10892 A52 2.09852 0.00003 0.00021 -0.00033 -0.00012 2.09840 A53 2.07565 -0.00002 -0.00008 0.00014 0.00006 2.07571 A54 2.09035 -0.00002 -0.00019 0.00028 0.00009 2.09044 A55 2.09904 0.00000 -0.00018 0.00036 0.00018 2.09922 A56 2.09375 0.00002 0.00037 -0.00064 -0.00027 2.09348 A57 2.09419 -0.00010 -0.00020 0.00005 -0.00015 2.09405 A58 2.09534 0.00008 -0.00022 0.00062 0.00040 2.09575 A59 2.09364 0.00003 0.00042 -0.00067 -0.00026 2.09338 A60 2.09003 0.00000 -0.00031 0.00057 0.00027 2.09029 A61 2.09369 0.00001 0.00037 -0.00066 -0.00028 2.09341 A62 2.09946 -0.00001 -0.00006 0.00008 0.00002 2.09948 A63 2.10903 -0.00003 0.00001 -0.00016 -0.00015 2.10888 A64 2.08319 0.00003 0.00013 -0.00010 0.00003 2.08322 A65 2.09093 0.00000 -0.00014 0.00026 0.00012 2.09105 A66 2.10022 -0.00009 0.00016 -0.00015 -0.00000 2.10021 A67 2.14108 0.00012 0.00002 -0.00017 -0.00017 2.14091 A68 2.04180 -0.00003 -0.00013 0.00031 0.00017 2.04198 A69 2.09487 0.00003 0.00009 -0.00014 -0.00006 2.09481 A70 2.08717 -0.00005 0.00007 -0.00038 -0.00032 2.08685 A71 2.10114 0.00002 -0.00013 0.00053 0.00038 2.10152 A72 2.06942 0.00003 -0.00002 0.00024 0.00021 2.06963 A73 2.07631 0.00001 0.00010 -0.00018 -0.00008 2.07623 A74 2.13745 -0.00004 -0.00008 -0.00005 -0.00013 2.13732 A75 2.06179 0.00002 0.00005 0.00010 0.00015 2.06194 A76 2.10191 -0.00003 0.00000 -0.00025 -0.00025 2.10166 A77 2.11949 0.00001 -0.00005 0.00015 0.00010 2.11959 A78 2.08279 0.00001 -0.00005 -0.00001 -0.00005 2.08273 A79 2.11893 0.00001 -0.00004 0.00018 0.00014 2.11907 A80 2.08146 -0.00002 0.00009 -0.00017 -0.00009 2.08138 A81 2.08285 0.00007 -0.00006 -0.00002 -0.00008 2.08277 A82 2.05268 -0.00008 -0.00007 0.00023 0.00016 2.05284 A83 2.14766 0.00002 0.00014 -0.00021 -0.00008 2.14758 A84 3.13625 0.00046 0.00177 0.01310 0.01487 3.15112 A85 3.14049 0.00009 0.00070 0.00401 0.00471 3.14520 D1 0.00110 0.00002 0.00021 0.00126 0.00147 0.00257 D2 3.11604 -0.00002 0.00025 0.00231 0.00253 3.11858 D3 0.00676 -0.00002 0.00004 -0.00108 -0.00105 0.00571 D4 -3.11254 0.00000 -0.00012 -0.00042 -0.00054 -3.11308 D5 1.27703 0.00006 -0.00058 -0.00000 -0.00058 1.27645 D6 -0.82514 -0.00002 -0.00078 0.00044 -0.00034 -0.82548 D7 -2.92498 -0.00005 -0.00080 0.00060 -0.00020 -2.92518 D8 0.00251 -0.00002 0.00004 -0.00051 -0.00049 0.00202 D9 3.11253 0.00000 -0.00101 0.00167 0.00069 3.11322 D10 -0.00281 -0.00002 -0.00033 -0.00013 -0.00047 -0.00328 D11 -3.13221 0.00000 0.00057 -0.00172 -0.00116 -3.13336 D12 -3.10938 -0.00005 0.00078 -0.00259 -0.00179 -3.11117 D13 0.04441 -0.00003 0.00169 -0.00418 -0.00248 0.04193 D14 -1.56633 0.00000 -0.00106 0.00121 0.00015 -1.56618 D15 2.56925 0.00003 -0.00143 0.00244 0.00100 2.57025 D16 0.53074 0.00003 -0.00128 0.00184 0.00056 0.53130 D17 1.53680 0.00003 -0.00231 0.00389 0.00158 1.53838 D18 -0.61081 0.00006 -0.00268 0.00512 0.00243 -0.60838 D19 -2.64931 0.00006 -0.00253 0.00452 0.00200 -2.64732 D20 -0.00149 0.00006 0.00029 0.00101 0.00131 -0.00018 D21 3.13349 -0.00001 -0.00021 -0.00015 -0.00036 3.13313 D22 -0.00011 -0.00007 -0.00048 -0.00109 -0.00158 -0.00169 D23 -3.13496 0.00000 0.00003 0.00009 0.00012 -3.13485 D24 0.00174 0.00005 0.00048 0.00069 0.00117 0.00291 D25 3.13060 0.00003 -0.00047 0.00235 0.00189 3.13249 D26 -0.00870 -0.00002 -0.00040 -0.00107 -0.00146 -0.01016 D27 -3.12339 0.00003 -0.00034 -0.00218 -0.00256 -3.12595 D28 0.01423 0.00001 0.00043 0.00021 0.00063 0.01486 D29 -3.14002 -0.00001 0.00016 0.00121 0.00137 -3.13864 D30 0.92331 -0.00009 0.00017 0.00130 0.00147 0.92478 D31 3.03708 0.00009 0.00012 0.00057 0.00070 3.03778 D32 -1.13153 0.00009 0.00047 0.00056 0.00103 -1.13050 D33 3.05315 -0.00011 0.00069 0.00034 0.00103 3.05418 D34 -1.11626 0.00007 0.00065 -0.00039 0.00026 -1.11601 D35 0.99831 0.00007 0.00100 -0.00041 0.00059 0.99890 D36 -1.14227 -0.00014 0.00041 0.00053 0.00094 -1.14133 D37 0.97150 0.00004 0.00036 -0.00020 0.00017 0.97167 D38 3.08607 0.00004 0.00071 -0.00021 0.00050 3.08657 D39 -1.06207 0.00010 0.00243 0.00122 0.00364 -1.05843 D40 1.06730 0.00010 0.00306 -0.00039 0.00268 1.06999 D41 3.13102 0.00014 0.00282 0.00042 0.00324 3.13427 D42 3.11290 -0.00006 0.00222 0.00135 0.00356 3.11645 D43 -1.04092 -0.00006 0.00285 -0.00026 0.00260 -1.03832 D44 1.02281 -0.00002 0.00261 0.00055 0.00315 1.02596 D45 1.00513 0.00001 0.00212 0.00126 0.00337 1.00850 D46 3.13450 -0.00000 0.00275 -0.00035 0.00241 3.13691 D47 -1.08496 0.00005 0.00251 0.00046 0.00297 -1.08199 D48 -0.01406 0.00008 0.00034 -0.00161 -0.00127 -0.01533 D49 3.14157 0.00009 -0.00030 -0.00065 -0.00095 3.14061 D50 2.06772 0.00006 0.00034 -0.00091 -0.00057 2.06715 D51 -1.05984 0.00007 -0.00030 0.00005 -0.00026 -1.06010 D52 -2.11318 -0.00000 0.00063 -0.00103 -0.00040 -2.11358 D53 1.04245 0.00001 -0.00001 -0.00007 -0.00009 1.04236 D54 1.00744 0.00020 0.00093 -0.00246 -0.00153 1.00591 D55 3.10258 0.00019 0.00096 -0.00249 -0.00154 3.10104 D56 -1.09101 0.00020 0.00066 -0.00159 -0.00094 -1.09195 D57 -1.13134 -0.00021 0.00047 -0.00050 -0.00003 -1.13136 D58 0.96380 -0.00023 0.00049 -0.00053 -0.00004 0.96376 D59 3.05339 -0.00021 0.00019 0.00037 0.00056 3.05396 D60 3.08705 0.00001 0.00093 -0.00221 -0.00128 3.08577 D61 -1.10099 0.00000 0.00095 -0.00224 -0.00129 -1.10229 D62 0.98860 0.00002 0.00065 -0.00134 -0.00069 0.98791 D63 2.38104 -0.00003 0.00143 -0.00032 0.00110 2.38214 D64 -0.78990 -0.00008 0.00143 0.00086 0.00228 -0.78761 D65 -1.75111 -0.00001 0.00153 -0.00174 -0.00021 -1.75132 D66 1.36114 -0.00007 0.00153 -0.00056 0.00098 1.36211 D67 0.32097 -0.00008 0.00118 -0.00031 0.00087 0.32184 D68 -2.84996 -0.00014 0.00118 0.00088 0.00205 -2.84791 D69 -0.01312 0.00001 -0.00026 0.00074 0.00048 -0.01264 D70 -3.14107 0.00003 0.00002 -0.00034 -0.00032 -3.14139 D71 3.10384 -0.00002 -0.00009 0.00001 -0.00008 3.10376 D72 -0.02411 0.00001 0.00019 -0.00107 -0.00088 -0.02499 D73 2.85957 0.00003 -0.00022 -0.00002 -0.00024 2.85933 D74 -0.28241 0.00001 -0.00020 0.00028 0.00007 -0.28233 D75 -0.29638 -0.00000 -0.00051 0.00111 0.00060 -0.29578 D76 2.84483 -0.00001 -0.00049 0.00141 0.00092 2.84575 D77 3.13122 -0.00001 -0.00004 0.00030 0.00025 3.13147 D78 -0.02953 -0.00001 0.00018 -0.00026 -0.00008 -0.02961 D79 -0.01000 -0.00000 -0.00006 0.00000 -0.00006 -0.01006 D80 3.11244 0.00000 0.00017 -0.00056 -0.00039 3.11205 D81 -3.13435 0.00001 0.00000 -0.00028 -0.00028 -3.13463 D82 -0.00163 0.00001 -0.00010 -0.00003 -0.00014 -0.00176 D83 0.00687 -0.00000 0.00001 0.00001 0.00003 0.00689 D84 3.13959 -0.00001 -0.00008 0.00026 0.00017 3.13976 D85 0.00637 0.00000 0.00009 -0.00001 0.00008 0.00645 D86 3.13818 0.00000 0.00014 -0.00024 -0.00010 3.13808 D87 -3.11631 -0.00000 -0.00014 0.00054 0.00040 -3.11591 D88 0.01550 -0.00000 -0.00010 0.00032 0.00022 0.01572 D89 3.13822 0.00000 -0.00001 -0.00014 -0.00015 3.13806 D90 0.00050 -0.00000 -0.00007 0.00001 -0.00006 0.00043 D91 0.00637 0.00000 -0.00005 0.00008 0.00003 0.00640 D92 -3.13135 -0.00000 -0.00011 0.00023 0.00012 -3.13123 D93 -3.14129 -0.00000 -0.00003 0.00015 0.00012 -3.14117 D94 0.00403 -0.00000 0.00009 -0.00015 -0.00005 0.00398 D95 -0.00358 0.00000 0.00003 -0.00000 0.00003 -0.00355 D96 -3.14144 0.00000 0.00015 -0.00030 -0.00015 -3.14158 D97 -0.00017 0.00000 -0.00000 -0.00001 -0.00001 -0.00018 D98 -3.13286 0.00001 0.00011 -0.00026 -0.00016 -3.13301 D99 3.13768 -0.00000 -0.00013 0.00029 0.00017 3.13784 D100 0.00499 0.00000 -0.00002 0.00004 0.00002 0.00501 D101 -3.12788 -0.00001 -0.00018 0.00027 0.00008 -3.12780 D102 0.01428 0.00000 0.00008 -0.00047 -0.00038 0.01390 D103 0.00046 -0.00002 0.00042 -0.00063 -0.00022 0.00024 D104 -3.14057 -0.00001 0.00069 -0.00138 -0.00068 -3.14124 D105 -0.01217 0.00006 0.00048 -0.00093 -0.00045 -0.01262 D106 3.12859 -0.00001 0.00003 -0.00007 -0.00005 3.12855 D107 -3.14017 0.00007 -0.00016 0.00000 -0.00015 -3.14032 D108 0.00059 0.00000 -0.00061 0.00086 0.00026 0.00085 D109 3.14060 0.00001 -0.00013 0.00013 0.00000 3.14060 D110 -0.00116 0.00002 -0.00001 0.00019 0.00018 -0.00098 D111 -0.00156 -0.00000 -0.00043 0.00088 0.00047 -0.00110 D112 3.13986 0.00001 -0.00031 0.00094 0.00064 3.14050 D113 -3.14098 0.00000 -0.00012 0.00014 0.00002 -3.14096 D114 0.00063 -0.00000 0.00005 0.00007 0.00012 0.00075 D115 0.00078 -0.00000 -0.00024 0.00008 -0.00016 0.00062 D116 -3.14079 -0.00001 -0.00007 0.00001 -0.00006 -3.14085 D117 0.00027 -0.00001 0.00007 0.00012 0.00018 0.00045 D118 -3.14055 -0.00002 0.00009 0.00013 0.00021 -3.14034 D119 -3.14134 -0.00000 -0.00012 0.00019 0.00008 -3.14126 D120 0.00102 -0.00001 -0.00009 0.00020 0.00011 0.00113 D121 3.13981 -0.00006 -0.00008 0.00023 0.00016 3.13996 D122 -0.00097 0.00001 0.00037 -0.00061 -0.00024 -0.00121 D123 -0.00254 -0.00005 -0.00010 0.00023 0.00013 -0.00241 D124 3.13987 0.00002 0.00035 -0.00062 -0.00027 3.13960 Item Value Threshold Converged? Maximum Force 0.000523 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.026282 0.000006 NO RMS Displacement 0.006545 0.000004 NO Predicted change in Energy=-3.231746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980211 7.947028 6.684933 2 9 0 -1.996815 10.819901 2.795462 3 9 0 2.389090 9.358628 -0.039579 4 8 0 1.070471 8.411820 4.474178 5 7 0 1.117699 11.188830 5.104443 6 7 0 2.120709 10.908091 5.964208 7 7 0 2.710866 12.602413 4.586061 8 7 0 -0.495741 7.381962 6.484345 9 7 0 3.793688 4.257846 11.969258 10 6 0 3.049379 11.780664 5.613024 11 6 0 1.487242 12.195935 4.292306 12 6 0 -0.110609 10.425734 5.118869 13 6 0 -0.061391 9.188575 4.179869 14 6 0 -1.364531 8.343136 4.372413 15 6 0 -1.388069 7.123361 3.441763 16 6 0 -1.486215 7.886828 5.800744 17 6 0 -2.192798 7.252986 8.040882 18 6 0 -0.869206 7.024173 7.762352 19 6 0 2.998501 4.732379 11.265384 20 6 0 0.124035 6.441038 8.674736 21 6 0 -0.109716 6.375370 10.056667 22 6 0 0.826384 5.813327 10.909148 23 6 0 2.027800 5.309237 10.389406 24 6 0 2.276793 5.376347 9.011473 25 6 0 1.330917 5.937694 8.167761 26 6 0 0.066362 9.646020 2.731066 27 6 0 1.183167 9.287234 1.974366 28 6 0 1.300623 9.720456 0.662420 29 6 0 0.339484 10.510421 0.050843 30 6 0 -0.779425 10.875411 0.793143 31 6 0 -0.894755 10.442737 2.104496 32 1 0 4.002565 11.829189 6.122639 33 1 0 0.842038 12.599231 3.524328 34 1 0 0.880869 7.965370 5.323987 35 1 0 -2.219984 8.983987 4.141524 36 1 0 -2.742623 7.035627 8.945379 37 1 0 -1.023720 6.782859 10.476084 38 1 0 0.637795 5.770185 11.976387 39 1 0 3.205859 4.986524 8.609520 40 1 0 1.519313 5.982724 7.100971 41 1 0 1.953870 8.670100 2.418821 42 1 0 0.464776 10.829931 -0.977545 43 1 0 -1.564108 11.490948 0.367233 44 1 0 -0.935929 11.083705 4.842311 45 1 0 -0.258268 10.096935 6.148922 46 1 0 -0.510093 6.497207 3.616621 47 1 0 -2.285282 6.525404 3.621145 48 1 0 -1.390166 7.437501 2.395185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.934415 0.000000 3 F 8.720154 5.423001 0.000000 4 O 4.638049 4.245607 4.796791 0.000000 5 N 5.458947 3.894573 5.605983 2.848026 0.000000 6 N 5.941946 5.196414 6.206313 3.091045 1.350569 7 N 7.646322 5.342832 5.658819 4.501610 2.192058 8 N 2.555803 5.261226 7.402097 2.748526 4.358849 9 N 9.349860 12.678684 13.122616 8.991532 10.115589 10 C 7.225075 5.858821 6.184995 4.069663 2.083340 11 C 6.613321 4.033938 5.256317 3.811339 1.345507 12 C 4.102580 3.018502 5.830678 2.422071 1.446120 13 C 4.041819 2.885078 4.882369 1.403950 2.499222 14 C 2.848697 3.003485 5.881035 2.438095 3.846467 15 C 3.705604 3.801668 5.602062 2.961490 5.056819 16 C 1.737078 4.230289 7.161953 2.927804 4.262443 17 C 1.714733 6.346315 9.524772 4.971237 5.922241 18 C 2.543391 6.352090 8.771335 4.062019 5.325096 19 C 8.188986 11.565062 12.230116 7.960908 9.120327 20 C 3.982922 7.631402 9.464782 4.735442 6.022947 21 C 4.698770 8.720097 10.820261 6.058395 7.014305 22 C 6.073454 9.943245 11.614036 6.944104 7.916786 23 C 6.764705 10.209452 11.193383 6.747772 7.957935 24 C 6.297404 9.302408 9.889021 5.590739 7.098828 25 C 4.982172 7.985695 8.954493 4.453278 6.083076 26 C 5.272689 2.374624 3.626864 2.360069 3.019684 27 C 6.428010 3.624300 2.348473 2.651058 3.663023 28 C 7.598767 4.078204 1.344799 4.036707 4.682004 29 C 7.848727 3.617596 2.352805 4.950188 5.157978 30 C 6.937729 2.344014 3.610200 4.800147 4.720658 31 C 5.617659 1.354335 4.068906 3.688107 3.688674 32 H 8.009151 6.934069 6.832270 4.795103 3.125577 33 H 6.800148 3.428753 5.059280 4.299862 2.135880 34 H 4.093954 4.777326 5.743147 0.978489 3.239596 35 H 2.849940 2.287415 6.234224 3.356357 4.114448 36 H 2.448819 7.259369 10.604730 6.035332 6.848647 37 H 4.422213 8.731355 11.351697 6.562166 7.269992 38 H 6.769646 10.804174 12.662046 7.965462 8.764453 39 H 7.122927 9.741630 9.725704 5.778719 7.423919 40 H 4.927200 7.368775 7.946113 3.605830 5.590256 41 H 6.562599 4.513470 2.589830 2.252020 3.775679 42 H 8.882153 4.505010 2.597595 5.994615 6.127454 43 H 7.380925 2.556137 4.509996 5.769665 5.452020 44 H 4.172899 2.320487 6.153414 3.361567 2.072958 45 H 3.509755 3.845896 6.771348 2.722118 2.043638 46 H 4.197381 4.644386 5.473645 2.626657 5.184076 47 H 3.448295 4.382655 6.578588 3.943007 5.960537 48 H 4.603238 3.459606 4.888924 3.365448 5.263263 6 7 8 9 10 6 N 0.000000 7 N 2.262366 0.000000 8 N 4.421530 6.413963 0.000000 9 N 9.115111 11.194459 7.631748 0.000000 10 C 1.321795 1.358129 5.716261 9.876664 0.000000 11 C 2.203424 1.322412 5.649034 11.281337 2.087348 12 C 2.434347 3.603129 3.358184 10.010705 3.473549 13 C 3.301841 4.416412 2.960256 9.992412 4.295317 14 C 4.610823 5.898809 2.477682 10.050317 5.730471 15 C 5.744425 6.937629 3.181262 10.381713 6.789387 16 C 4.707934 6.428661 1.305082 8.893675 5.980702 17 C 6.023181 8.037293 2.306393 7.761509 7.339944 18 C 5.220894 7.350000 1.378693 6.862449 6.526800 19 C 8.186110 10.326351 6.487554 1.163161 9.034936 20 C 5.593588 7.833996 2.463184 5.393195 6.814933 21 C 6.501429 8.755528 3.731451 4.835130 7.677437 22 C 7.216947 9.467016 4.877244 3.514008 8.282496 23 C 7.137099 9.345363 5.090575 2.592242 8.107824 24 C 6.317467 8.484617 4.253918 3.507207 7.291202 25 C 5.494020 7.690989 2.873409 4.830995 6.604550 26 C 4.033158 4.378889 4.419164 11.325616 4.664844 27 C 4.407380 4.488344 5.175780 11.489449 4.789548 28 C 5.494722 5.068474 6.526123 12.802347 5.640132 29 C 6.188601 5.528842 7.202416 13.895137 6.316242 30 C 5.928891 5.436074 6.683894 13.769934 6.221774 31 C 4.920056 4.880869 5.358230 12.551809 5.445734 32 H 2.101167 2.151147 6.335882 9.568271 1.081955 33 H 3.232332 2.149374 6.145831 12.231426 3.147230 34 H 3.256791 5.039404 1.892577 8.147998 4.398004 35 H 5.085859 6.132203 3.320890 10.944135 6.144339 36 H 6.894588 8.929351 3.350391 7.719020 8.195562 37 H 6.874736 9.083320 4.070831 5.640273 8.075737 38 H 8.046329 10.275888 5.834832 3.499554 9.079316 39 H 6.575727 8.627572 4.894521 3.487743 7.427234 40 H 5.090496 7.180868 2.529533 5.643421 6.178284 41 H 4.195975 4.553357 4.918167 10.680064 4.591152 42 H 7.136956 6.256223 8.275922 14.896096 7.142805 43 H 6.726345 6.108132 7.446088 14.684370 6.991890 44 H 3.260755 3.958694 4.073443 10.943263 4.118547 45 H 2.520243 4.187566 2.745902 9.186383 3.750021 46 H 5.646961 6.970504 3.001139 9.659390 6.676105 47 H 6.641584 7.926071 3.483398 10.572923 7.748802 48 H 6.091728 6.949440 4.186204 11.342196 6.994791 11 12 13 14 15 11 C 0.000000 12 C 2.523875 0.000000 13 C 3.384542 1.553933 0.000000 14 C 4.794067 2.542977 1.565252 0.000000 15 C 5.892524 3.917940 2.563198 1.534443 0.000000 16 C 5.448416 2.967034 2.520298 1.504378 2.481392 17 C 7.212992 4.789572 4.816308 3.915625 4.670791 18 C 6.658918 4.374254 4.262791 3.671062 4.352763 19 C 10.325328 8.936471 8.912078 8.921135 9.282663 20 C 7.360901 5.345751 5.271353 4.933942 5.489629 21 C 8.346084 6.386494 6.515612 6.144705 6.778689 22 C 9.217213 7.461876 7.580477 7.343633 7.898217 23 C 9.213764 7.650484 7.613956 7.544313 7.951663 24 C 8.330710 6.807964 6.583661 6.601664 6.892383 25 C 7.362688 5.613933 5.330105 5.239872 5.579762 26 C 3.310353 2.518109 1.524666 2.537514 2.997377 27 C 3.731735 3.585796 2.534344 3.623908 3.666995 28 C 4.397601 4.727466 3.809256 4.771175 4.658188 29 C 4.706199 5.088678 4.353945 5.126086 5.094600 30 C 4.373294 4.400162 3.851091 4.423340 4.632873 31 C 3.678876 3.114742 2.564097 3.126093 3.612464 32 H 3.132327 4.460430 5.221392 6.634875 7.641390 33 H 1.081076 2.859053 3.588662 4.868525 5.913150 34 H 4.396559 2.660544 1.921741 2.467797 3.065914 35 H 4.907430 2.735563 2.168606 1.093527 2.154919 36 H 8.134594 5.750000 5.876587 4.951842 5.668536 37 H 8.593336 6.542482 6.808514 6.309153 7.051976 38 H 10.052708 8.322248 8.541659 8.273440 8.875529 39 H 8.577155 7.264201 6.924880 7.078727 7.237124 40 H 6.818624 5.130860 4.616161 4.618780 4.810793 41 H 4.019851 3.825517 2.726056 3.864610 3.821959 42 H 5.539199 6.136832 5.437814 6.176776 6.058216 43 H 5.021348 5.081868 4.700561 5.098041 5.344113 44 H 2.722374 1.091129 2.189787 2.813400 4.224960 45 H 3.301458 1.091293 2.177395 2.730496 4.176997 46 H 6.076298 4.224886 2.786044 2.169963 1.092468 47 H 6.843779 4.710091 3.514305 2.171713 1.093033 48 H 5.875477 4.240902 2.831430 2.174916 1.092709 16 17 18 19 20 16 C 0.000000 17 C 2.432947 0.000000 18 C 2.229973 1.371799 0.000000 19 C 7.741157 6.610633 5.699360 0.000000 20 C 3.597644 2.535498 1.469360 4.230074 0.000000 21 C 4.721454 3.028668 2.502329 3.717718 1.403098 22 C 5.978571 4.406249 3.774055 2.452232 2.424853 23 C 6.328356 5.206455 4.270253 1.429112 2.800962 24 C 5.547209 4.943792 3.764697 2.452686 2.425145 25 C 4.163907 3.763332 2.487033 3.718721 1.402478 26 C 3.863699 6.246964 5.750062 10.275013 6.752958 27 C 4.871130 7.234495 6.544804 10.505482 7.356463 28 C 6.126258 8.528429 7.898553 11.840040 8.737056 29 C 6.578585 8.992444 8.548815 12.892714 9.538230 30 C 5.874287 8.224920 7.963038 12.715242 9.088422 31 C 4.532631 6.862951 6.610489 11.475517 7.760128 32 H 6.765540 7.937494 7.036404 8.821603 7.112549 33 H 5.727964 7.628356 7.209055 11.245516 8.060122 34 H 2.415896 4.163705 3.145511 7.087792 3.758178 35 H 2.120186 4.266391 4.333113 9.800925 5.701844 36 H 3.491680 1.080587 2.215711 6.606654 2.940156 37 H 4.826122 2.741892 2.728818 4.583200 2.163109 38 H 6.865141 5.069434 4.647755 2.674976 3.408063 39 H 6.190036 5.882661 4.634205 2.676041 3.408445 40 H 3.788061 4.034448 2.688320 4.592787 2.152577 41 H 4.887239 7.128158 6.263558 9.739536 6.888649 42 H 7.642868 10.059287 9.625441 13.910040 10.608723 43 H 6.520644 8.788655 8.667339 13.611221 9.867422 44 H 3.382518 5.146356 5.001089 9.852661 6.112721 45 H 2.552186 3.925553 3.523957 8.097110 4.459986 46 H 2.766633 4.793411 4.194490 8.598164 5.098019 47 H 2.691215 4.480179 4.404956 9.464021 5.599170 48 H 3.436416 5.705450 5.408209 10.259557 6.535939 21 22 23 24 25 21 C 0.000000 22 C 1.385244 0.000000 23 C 2.411707 1.402725 0.000000 24 C 2.790323 2.428128 1.401856 0.000000 25 C 2.415565 2.790202 2.411703 1.386234 0.000000 26 C 8.024499 9.063564 9.016934 7.909465 6.701375 27 C 8.687582 9.593000 9.346163 8.124773 7.042683 28 C 10.071273 10.976612 10.705228 9.462077 8.404781 29 C 10.835910 11.840716 11.695666 10.507368 9.368945 30 C 10.320453 11.425273 11.443385 10.349934 9.122476 31 C 8.966425 10.095328 10.175160 9.134187 7.874783 32 H 7.882358 8.318015 8.038331 7.277556 6.784536 33 H 9.072692 10.029173 10.083618 9.183537 8.134897 34 H 5.089953 5.985673 5.833435 4.716906 3.521514 35 H 6.800517 8.070575 8.401398 7.546687 6.172470 36 H 2.933104 4.253024 5.274711 5.286977 4.289974 37 H 1.085063 2.133172 3.389815 3.875145 3.403965 38 H 2.147172 1.084632 2.159420 3.410592 3.874805 39 H 3.875069 3.410834 2.158694 1.084753 2.148320 40 H 3.397653 3.874410 3.394988 2.142776 1.084232 41 H 8.237770 9.028733 8.650496 7.376731 6.395656 42 H 11.913311 12.906996 12.732976 11.524126 10.407728 43 H 11.053032 12.209906 12.310943 11.263382 10.003401 44 H 7.073934 8.227341 8.538058 7.763855 6.532889 45 H 5.398388 6.495038 6.791897 6.074924 4.888815 46 H 6.453630 7.445456 7.329584 6.174747 4.941179 47 H 6.794964 7.956413 8.117333 7.154614 5.839008 48 H 7.840024 8.946429 8.950953 7.840294 6.555634 26 27 28 29 30 26 C 0.000000 27 C 1.395914 0.000000 28 C 2.410029 1.386608 0.000000 29 C 2.829378 2.430623 1.386311 0.000000 30 C 2.445875 2.787357 2.382773 1.391468 0.000000 31 C 1.396816 2.381151 2.724144 2.396960 1.385696 32 H 5.635839 5.623051 6.446801 7.212768 7.223617 33 H 3.154741 3.672611 4.085115 4.084212 3.613871 34 H 3.195504 3.613678 4.998673 5.880173 5.635021 35 H 2.766777 4.045982 5.004121 5.061082 4.106623 36 H 7.302207 8.311232 9.600186 10.034258 9.222637 37 H 8.328941 9.133534 10.504287 11.155209 10.515132 38 H 10.041145 10.616378 12.002077 12.836566 12.374845 39 H 8.131640 8.161658 9.444387 10.582084 10.566798 40 H 5.884461 6.108590 7.448048 8.461463 8.307303 41 H 2.147698 1.082764 2.148238 3.405928 3.870029 42 H 3.913333 3.407312 2.149199 1.084143 2.164588 43 H 3.413195 3.871272 3.380600 2.164531 1.084441 44 H 2.743880 3.992867 4.932759 4.991343 4.057541 45 H 3.462722 4.490018 5.716081 6.141241 5.437094 46 H 3.321375 3.653543 4.732370 5.435295 5.216630 47 H 4.007582 4.729664 5.641022 5.959598 5.402570 48 H 2.666804 3.196974 3.931247 4.234438 3.841714 31 32 33 34 35 31 C 0.000000 32 H 6.484711 0.000000 33 H 3.111727 4.163306 0.000000 34 H 4.433431 5.031096 4.971212 0.000000 35 H 2.834372 7.123209 4.777751 3.471468 0.000000 36 H 7.862614 8.743206 8.555190 5.206592 5.210209 37 H 9.137550 8.347542 9.254088 5.618709 6.811950 38 H 11.028857 9.071911 10.868068 7.009447 8.937590 39 H 9.428713 7.324027 9.455164 5.007377 8.085943 40 H 7.119284 6.426883 7.551771 2.737914 5.634559 41 H 3.369823 5.281597 4.230412 3.176155 4.526289 42 H 3.390755 7.995441 4.851763 6.934562 6.067975 43 H 2.136554 8.014172 4.121296 6.555686 4.578242 44 H 2.812147 5.155939 2.682362 3.640986 2.559046 45 H 4.108780 4.599575 3.789545 2.553766 3.019376 46 H 4.242840 7.421202 6.250717 2.646767 3.063221 47 H 4.424848 8.597943 6.832340 3.872685 2.513898 48 H 3.059636 7.890651 5.735952 3.743544 2.475867 36 37 38 39 40 36 H 0.000000 37 H 2.315508 0.000000 38 H 4.713341 2.457041 0.000000 39 H 6.300481 4.959860 4.306375 0.000000 40 H 4.761780 4.301002 4.959025 2.472361 0.000000 41 H 8.205151 8.794726 10.074156 7.311700 5.416028 42 H 11.097233 12.238465 13.908103 11.557282 9.479973 43 H 9.737729 11.164542 13.128137 11.532364 9.229911 44 H 6.040384 7.088326 9.033556 8.277794 6.095061 45 H 4.833611 5.503939 7.313211 6.646128 4.581804 46 H 5.802564 6.884595 8.469469 6.404647 4.064958 47 H 5.368143 6.974812 8.883964 7.576587 5.184461 48 H 6.700424 8.115649 9.934385 8.108557 5.720653 41 42 43 44 45 41 H 0.000000 42 H 4.291570 0.000000 43 H 4.954025 2.522249 0.000000 44 H 4.477693 5.991419 4.537266 0.000000 45 H 4.565420 7.200458 6.089041 1.772052 0.000000 46 H 3.496756 6.389775 6.050365 4.766509 4.408402 47 H 4.900583 6.873116 5.980356 4.908167 4.822268 48 H 3.564047 5.130760 4.535777 4.414698 4.737543 46 47 48 46 H 0.000000 47 H 1.775419 0.000000 48 H 1.774989 1.770913 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292246 0.0726564 0.0656601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1428258255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.004245 -0.000299 -0.000396 Rot= 1.000000 -0.000002 0.000017 -0.000124 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3135 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2838 2413. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.21002082 A.U. after 8 cycles NFock= 8 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 0.000057707 0.000079447 0.000080694 2 9 0.000027463 0.000145640 -0.000031875 3 9 0.000061153 -0.000026176 -0.000029463 4 8 0.000169840 0.000109522 -0.000086026 5 7 0.000151780 0.000003996 0.000021864 6 7 0.000004558 -0.000054396 -0.000021543 7 7 0.000114307 0.000014273 -0.000084886 8 7 -0.000096783 -0.000172993 0.000190333 9 7 -0.000095271 0.000128586 0.000397234 10 6 -0.000068189 0.000065701 0.000052939 11 6 -0.000066901 0.000129105 -0.000009708 12 6 -0.000072513 0.000151881 0.000041174 13 6 0.000092484 -0.000093262 -0.000063256 14 6 -0.000174892 -0.000108515 0.000083539 15 6 -0.000066204 -0.000024827 -0.000034538 16 6 -0.000225587 -0.000090087 0.000000007 17 6 -0.000053199 -0.000073362 0.000007413 18 6 -0.000058362 0.000075902 -0.000038537 19 6 0.000258888 -0.000292741 -0.000824749 20 6 -0.000061507 0.000026353 -0.000001369 21 6 -0.000076422 0.000014029 0.000144059 22 6 -0.000110554 0.000066509 0.000021125 23 6 -0.000188376 0.000156069 0.000377927 24 6 0.000153768 -0.000045993 -0.000085714 25 6 0.000111704 -0.000063677 -0.000021161 26 6 -0.000027476 0.000115282 -0.000028107 27 6 0.000005801 0.000030192 0.000031760 28 6 -0.000007332 0.000004290 -0.000023875 29 6 -0.000052388 0.000029681 0.000045994 30 6 -0.000022822 0.000033626 0.000005818 31 6 0.000034614 -0.000155354 -0.000078058 32 1 -0.000005298 -0.000014952 -0.000000393 33 1 0.000008229 0.000008005 0.000038480 34 1 0.000266211 -0.000013847 -0.000005516 35 1 0.000038434 -0.000166017 0.000075260 36 1 -0.000025539 -0.000007784 -0.000002017 37 1 0.000017668 -0.000030722 0.000014034 38 1 -0.000041253 0.000016193 0.000000797 39 1 0.000010110 -0.000002831 -0.000036752 40 1 0.000025855 -0.000032383 0.000027587 41 1 -0.000010607 -0.000019511 -0.000009577 42 1 -0.000000042 0.000003819 -0.000014123 43 1 0.000009791 -0.000000274 -0.000002865 44 1 0.000012521 0.000011049 -0.000003667 45 1 -0.000025589 0.000071865 -0.000089899 46 1 -0.000014233 -0.000026029 -0.000019972 47 1 0.000025155 0.000040271 -0.000001218 48 1 -0.000010702 -0.000015558 -0.000009175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824749 RMS 0.000116127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863537 RMS 0.000137539 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= 7.82D-06 DEPred=-3.23D-07 R=-2.42D+01 Trust test=-2.42D+01 RLast= 2.09D-02 DXMaxT set to 7.59D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00310 0.00579 0.00731 0.00800 Eigenvalues --- 0.01013 0.01168 0.01251 0.01468 0.01591 Eigenvalues --- 0.01704 0.01771 0.01791 0.01989 0.02058 Eigenvalues --- 0.02069 0.02130 0.02137 0.02138 0.02163 Eigenvalues --- 0.02172 0.02174 0.02189 0.02203 0.02209 Eigenvalues --- 0.02227 0.02230 0.02233 0.02247 0.02251 Eigenvalues --- 0.02258 0.02263 0.02338 0.02443 0.02463 Eigenvalues --- 0.02512 0.02838 0.04137 0.04434 0.04968 Eigenvalues --- 0.05266 0.05415 0.05535 0.05611 0.05889 Eigenvalues --- 0.06682 0.06861 0.07773 0.09575 0.12700 Eigenvalues --- 0.15313 0.15782 0.15993 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16011 0.16070 0.16230 0.16753 Eigenvalues --- 0.18162 0.18654 0.20718 0.21306 0.22024 Eigenvalues --- 0.22213 0.22461 0.23014 0.23463 0.23536 Eigenvalues --- 0.23825 0.24263 0.24511 0.24845 0.24990 Eigenvalues --- 0.24999 0.25000 0.25128 0.25321 0.25688 Eigenvalues --- 0.26312 0.27285 0.28806 0.29048 0.29225 Eigenvalues --- 0.30114 0.30911 0.33347 0.34386 0.34466 Eigenvalues --- 0.34541 0.34569 0.34603 0.34754 0.35301 Eigenvalues --- 0.35356 0.35414 0.35449 0.35484 0.35495 Eigenvalues --- 0.35642 0.35762 0.35820 0.35890 0.35972 Eigenvalues --- 0.36112 0.38323 0.40993 0.41597 0.42351 Eigenvalues --- 0.42858 0.43052 0.44329 0.45395 0.46437 Eigenvalues --- 0.46614 0.46709 0.46881 0.46958 0.47434 Eigenvalues --- 0.47622 0.47995 0.48382 0.49584 0.51955 Eigenvalues --- 0.52213 0.53471 0.54191 0.56215 0.59288 Eigenvalues --- 0.63111 0.64261 1.25852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.85975257D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45335 0.68560 0.00187 2.89546 -1.01370 RFO-DIIS coefs: -0.69745 -0.45671 -0.86842 Iteration 1 RMS(Cart)= 0.00408618 RMS(Int)= 0.00001365 Iteration 2 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28260 0.00006 0.00004 -0.00013 -0.00008 3.28252 R2 3.24038 -0.00007 -0.00005 0.00002 -0.00004 3.24034 R3 2.55932 0.00000 -0.00008 0.00003 -0.00005 2.55927 R4 2.54130 0.00007 0.00018 -0.00015 0.00003 2.54133 R5 2.65308 0.00028 0.00043 -0.00052 -0.00008 2.65300 R6 1.84908 -0.00005 -0.00004 0.00019 0.00016 1.84923 R7 2.55221 -0.00003 -0.00002 -0.00000 -0.00003 2.55218 R8 2.54264 0.00011 -0.00007 0.00005 -0.00002 2.54262 R9 2.73277 0.00019 0.00014 -0.00005 0.00009 2.73286 R10 2.49783 0.00002 -0.00001 0.00002 0.00000 2.49783 R11 2.56649 0.00003 0.00002 0.00003 0.00005 2.56654 R12 2.49900 0.00005 0.00006 -0.00003 0.00003 2.49902 R13 2.46625 0.00010 -0.00011 0.00023 0.00013 2.46638 R14 2.60535 0.00004 -0.00008 0.00015 0.00007 2.60542 R15 2.19806 0.00012 0.00002 0.00002 0.00004 2.19810 R16 2.04460 -0.00001 -0.00002 0.00002 0.00000 2.04460 R17 2.04294 -0.00003 0.00000 -0.00003 -0.00003 2.04291 R18 2.93651 0.00027 -0.00010 0.00018 0.00008 2.93659 R19 2.06193 -0.00000 0.00001 -0.00005 -0.00004 2.06190 R20 2.06225 -0.00010 0.00005 -0.00014 -0.00009 2.06216 R21 2.95790 0.00083 -0.00026 0.00046 0.00020 2.95810 R22 2.88120 0.00018 0.00009 -0.00011 -0.00002 2.88118 R23 2.89968 0.00006 0.00008 -0.00011 -0.00003 2.89965 R24 2.84286 0.00035 -0.00043 0.00068 0.00024 2.84311 R25 2.06647 -0.00014 -0.00000 -0.00012 -0.00012 2.06634 R26 2.06446 0.00000 0.00001 0.00001 0.00002 2.06448 R27 2.06553 -0.00004 0.00003 -0.00010 -0.00006 2.06547 R28 2.06492 0.00000 -0.00007 0.00012 0.00005 2.06497 R29 2.59232 -0.00002 0.00010 -0.00014 -0.00004 2.59228 R30 2.04201 0.00001 -0.00001 0.00003 0.00002 2.04203 R31 2.77669 0.00004 0.00000 0.00000 0.00001 2.77669 R32 2.70063 -0.00008 0.00002 -0.00014 -0.00012 2.70051 R33 2.65147 0.00012 -0.00005 0.00016 0.00012 2.65159 R34 2.65030 0.00017 -0.00007 0.00025 0.00018 2.65047 R35 2.61773 -0.00004 0.00009 -0.00016 -0.00007 2.61767 R36 2.05047 -0.00002 -0.00001 -0.00001 -0.00002 2.05045 R37 2.65077 0.00018 -0.00007 0.00024 0.00016 2.65093 R38 2.04966 0.00001 -0.00003 0.00004 0.00001 2.04967 R39 2.64912 0.00005 -0.00003 0.00011 0.00008 2.64920 R40 2.61960 -0.00007 0.00007 -0.00013 -0.00007 2.61954 R41 2.04989 0.00002 -0.00004 0.00007 0.00003 2.04992 R42 2.04890 -0.00002 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63790 0.00003 0.00003 -0.00003 0.00001 2.63790 R44 2.63960 0.00005 -0.00000 0.00002 0.00001 2.63961 R45 2.62031 0.00004 -0.00007 0.00010 0.00003 2.62034 R46 2.04613 -0.00000 -0.00002 0.00005 0.00003 2.04616 R47 2.61975 0.00002 -0.00004 0.00009 0.00004 2.61979 R48 2.62949 -0.00004 0.00000 -0.00002 -0.00002 2.62947 R49 2.04873 0.00001 -0.00001 0.00002 0.00002 2.04875 R50 2.61859 -0.00001 0.00004 -0.00004 -0.00000 2.61859 R51 2.04930 -0.00001 -0.00001 -0.00000 -0.00001 2.04929 A1 1.56433 0.00013 -0.00031 0.00048 0.00017 1.56450 A2 1.85280 0.00045 0.00123 -0.00212 -0.00089 1.85191 A3 1.91332 -0.00001 0.00017 -0.00011 0.00005 1.91337 A4 2.11152 0.00000 -0.00010 0.00016 0.00005 2.11157 A5 2.25786 0.00001 -0.00005 -0.00003 -0.00009 2.25777 A6 1.78792 -0.00000 -0.00027 0.00024 -0.00003 1.78789 A7 1.78505 -0.00005 -0.00023 0.00020 -0.00002 1.78503 A8 1.96098 0.00005 -0.00026 0.00029 0.00004 1.96102 A9 2.00999 0.00005 0.00030 -0.00028 0.00001 2.01000 A10 2.12167 -0.00004 -0.00014 0.00009 -0.00004 2.12162 A11 2.15150 -0.00001 -0.00015 0.00018 0.00003 2.15153 A12 1.92850 0.00001 0.00004 -0.00005 -0.00002 1.92848 A13 2.14610 -0.00000 0.00008 -0.00014 -0.00008 2.14603 A14 2.20852 -0.00000 -0.00007 0.00018 0.00009 2.20861 A15 1.96837 0.00015 0.00015 -0.00025 -0.00010 1.96827 A16 1.89836 -0.00008 -0.00022 0.00035 0.00013 1.89849 A17 1.85806 -0.00003 -0.00004 0.00020 0.00016 1.85823 A18 1.92932 -0.00002 0.00010 -0.00010 -0.00001 1.92931 A19 1.91216 -0.00003 -0.00005 0.00004 -0.00002 1.91215 A20 1.89502 0.00000 0.00005 -0.00023 -0.00017 1.89485 A21 1.91701 -0.00003 -0.00030 0.00052 0.00021 1.91722 A22 1.92471 0.00029 -0.00028 0.00018 -0.00012 1.92459 A23 1.87302 -0.00016 0.00050 -0.00073 -0.00022 1.87279 A24 1.90638 0.00003 -0.00039 0.00057 0.00017 1.90655 A25 1.91558 -0.00004 0.00009 -0.00035 -0.00026 1.91532 A26 1.92699 -0.00010 0.00043 -0.00021 0.00022 1.92721 A27 1.94715 -0.00017 0.00047 -0.00075 -0.00031 1.94684 A28 1.92620 0.00076 -0.00098 0.00103 0.00003 1.92623 A29 1.88471 -0.00020 0.00031 -0.00005 0.00026 1.88497 A30 1.91080 -0.00033 -0.00015 0.00048 0.00028 1.91108 A31 1.90266 0.00013 0.00031 -0.00045 -0.00014 1.90252 A32 1.89120 -0.00020 0.00013 -0.00027 -0.00013 1.89107 A33 1.92433 0.00006 0.00027 -0.00030 -0.00004 1.92428 A34 1.92616 -0.00004 -0.00012 0.00008 -0.00004 1.92612 A35 1.93093 0.00002 0.00002 0.00001 0.00001 1.93094 A36 1.89638 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2.07623 0.00003 -0.00000 0.00004 0.00004 2.07627 A74 2.13732 -0.00003 0.00009 -0.00013 -0.00004 2.13729 A75 2.06194 0.00001 -0.00009 0.00013 0.00004 2.06198 A76 2.10166 -0.00000 0.00011 -0.00011 -0.00000 2.10166 A77 2.11959 -0.00000 -0.00002 -0.00002 -0.00004 2.11955 A78 2.08273 0.00001 0.00004 -0.00008 -0.00004 2.08270 A79 2.11907 -0.00001 -0.00005 0.00002 -0.00003 2.11904 A80 2.08138 0.00000 0.00001 0.00006 0.00007 2.08144 A81 2.08277 0.00009 0.00003 -0.00008 -0.00005 2.08271 A82 2.05284 -0.00013 -0.00003 0.00005 0.00002 2.05285 A83 2.14758 0.00004 0.00001 0.00003 0.00004 2.14762 A84 3.15112 -0.00086 -0.00836 -0.00230 -0.01067 3.14046 A85 3.14520 -0.00022 -0.00373 0.00137 -0.00236 3.14283 D1 0.00257 -0.00004 -0.00188 0.00140 -0.00048 0.00209 D2 3.11858 -0.00012 -0.00024 0.00016 -0.00010 3.11848 D3 0.00571 0.00003 0.00132 -0.00055 0.00077 0.00648 D4 -3.11308 0.00003 0.00062 -0.00044 0.00018 -3.11290 D5 1.27645 0.00007 0.00102 -0.00016 0.00086 1.27731 D6 -0.82548 -0.00014 0.00191 -0.00132 0.00060 -0.82488 D7 -2.92518 -0.00009 0.00126 -0.00072 0.00054 -2.92464 D8 0.00202 0.00000 0.00040 -0.00032 0.00007 0.00209 D9 3.11322 0.00003 -0.00003 0.00034 0.00035 3.11357 D10 -0.00328 0.00003 0.00043 -0.00048 -0.00006 -0.00334 D11 -3.13336 0.00002 0.00017 -0.00019 -0.00003 -3.13340 D12 -3.11117 0.00000 0.00082 -0.00121 -0.00037 -3.11154 D13 0.04193 -0.00001 0.00057 -0.00092 -0.00034 0.04159 D14 -1.56618 0.00002 0.00006 0.00024 0.00029 -1.56589 D15 2.57025 -0.00001 -0.00000 0.00029 0.00028 2.57052 D16 0.53130 0.00005 0.00005 0.00027 0.00032 0.53163 D17 1.53838 0.00004 -0.00041 0.00103 0.00063 1.53901 D18 -0.60838 0.00002 -0.00046 0.00109 0.00062 -0.60776 D19 -2.64732 0.00007 -0.00041 0.00107 0.00066 -2.64665 D20 -0.00018 -0.00003 -0.00111 0.00103 -0.00007 -0.00025 D21 3.13313 0.00001 0.00026 -0.00031 -0.00005 3.13308 D22 -0.00169 0.00005 0.00135 -0.00131 0.00003 -0.00166 D23 -3.13485 0.00000 -0.00004 0.00005 0.00001 -3.13483 D24 0.00291 -0.00004 -0.00101 0.00103 0.00002 0.00292 D25 3.13249 -0.00003 -0.00073 0.00072 -0.00001 3.13248 D26 -0.01016 0.00004 0.00189 -0.00185 0.00005 -0.01012 D27 -3.12595 0.00013 0.00030 -0.00060 -0.00034 -3.12628 D28 0.01486 -0.00002 -0.00086 0.00144 0.00057 0.01544 D29 -3.13864 -0.00006 -0.00104 0.00147 0.00042 -3.13822 D30 0.92478 -0.00018 0.00060 -0.00051 0.00008 0.92486 D31 3.03778 0.00019 -0.00023 0.00039 0.00016 3.03794 D32 -1.13050 0.00006 0.00011 0.00027 0.00038 -1.13012 D33 3.05418 -0.00019 0.00049 -0.00032 0.00017 3.05436 D34 -1.11601 0.00018 -0.00033 0.00059 0.00026 -1.11575 D35 0.99890 0.00005 0.00001 0.00047 0.00048 0.99937 D36 -1.14133 -0.00021 0.00059 -0.00064 -0.00005 -1.14138 D37 0.97167 0.00015 -0.00024 0.00027 0.00003 0.97170 D38 3.08657 0.00002 0.00010 0.00015 0.00025 3.08682 D39 -1.05843 0.00005 0.00084 0.00020 0.00104 -1.05739 D40 1.06999 0.00005 0.00018 0.00101 0.00121 1.07119 D41 3.13427 0.00012 -0.00002 0.00124 0.00123 3.13549 D42 3.11645 -0.00012 0.00168 -0.00092 0.00075 3.11720 D43 -1.03832 -0.00012 0.00102 -0.00011 0.00092 -1.03740 D44 1.02596 -0.00005 0.00083 0.00012 0.00094 1.02690 D45 1.00850 -0.00002 0.00156 -0.00072 0.00082 1.00932 D46 3.13691 -0.00003 0.00090 0.00009 0.00099 3.13790 D47 -1.08199 0.00004 0.00070 0.00032 0.00101 -1.08098 D48 -0.01533 0.00017 0.00250 0.00061 0.00312 -0.01220 D49 3.14061 0.00018 0.00321 0.00020 0.00340 -3.13917 D50 2.06715 0.00002 0.00247 0.00062 0.00310 2.07025 D51 -1.06010 0.00003 0.00318 0.00020 0.00337 -1.05672 D52 -2.11358 -0.00003 0.00231 0.00097 0.00328 -2.11030 D53 1.04236 -0.00002 0.00302 0.00055 0.00356 1.04592 D54 1.00591 0.00031 -0.00070 0.00092 0.00023 1.00614 D55 3.10104 0.00030 -0.00073 0.00097 0.00023 3.10127 D56 -1.09195 0.00029 -0.00090 0.00108 0.00018 -1.09177 D57 -1.13136 -0.00032 0.00039 -0.00021 0.00020 -1.13117 D58 0.96376 -0.00032 0.00036 -0.00016 0.00020 0.96396 D59 3.05396 -0.00034 0.00019 -0.00004 0.00015 3.05411 D60 3.08577 0.00004 0.00016 0.00010 0.00027 3.08604 D61 -1.10229 0.00004 0.00014 0.00015 0.00028 -1.10201 D62 0.98791 0.00002 -0.00003 0.00026 0.00023 0.98814 D63 2.38214 -0.00005 0.00030 0.00081 0.00111 2.38325 D64 -0.78761 -0.00015 0.00210 -0.00057 0.00152 -0.78609 D65 -1.75132 0.00002 0.00005 0.00087 0.00093 -1.75039 D66 1.36211 -0.00007 0.00185 -0.00051 0.00134 1.36346 D67 0.32184 -0.00013 0.00040 0.00044 0.00085 0.32269 D68 -2.84791 -0.00022 0.00220 -0.00093 0.00126 -2.84665 D69 -0.01264 -0.00001 -0.00057 -0.00035 -0.00092 -0.01356 D70 -3.14139 0.00003 -0.00037 -0.00039 -0.00076 3.14104 D71 3.10376 -0.00002 0.00019 -0.00047 -0.00027 3.10349 D72 -0.02499 0.00003 0.00039 -0.00050 -0.00011 -0.02510 D73 2.85933 0.00003 0.00028 -0.00022 0.00006 2.85939 D74 -0.28233 0.00001 0.00021 0.00002 0.00022 -0.28211 D75 -0.29578 -0.00001 0.00008 -0.00018 -0.00010 -0.29588 D76 2.84575 -0.00003 -0.00000 0.00006 0.00006 2.84581 D77 3.13147 -0.00002 -0.00007 0.00028 0.00020 3.13167 D78 -0.02961 -0.00001 -0.00000 0.00025 0.00025 -0.02935 D79 -0.01006 0.00000 0.00001 0.00004 0.00004 -0.01002 D80 3.11205 0.00001 0.00008 0.00002 0.00009 3.11215 D81 -3.13463 0.00002 0.00010 -0.00033 -0.00022 -3.13486 D82 -0.00176 0.00001 0.00015 -0.00040 -0.00026 -0.00202 D83 0.00689 -0.00000 0.00002 -0.00009 -0.00007 0.00683 D84 3.13976 -0.00001 0.00007 -0.00017 -0.00010 3.13966 D85 0.00645 -0.00000 -0.00006 0.00006 -0.00001 0.00644 D86 3.13808 0.00001 0.00002 0.00003 0.00005 3.13813 D87 -3.11591 -0.00002 -0.00014 0.00008 -0.00006 -3.11597 D88 0.01572 -0.00000 -0.00006 0.00005 -0.00001 0.01571 D89 3.13806 0.00002 0.00011 -0.00007 0.00005 3.13811 D90 0.00043 0.00001 0.00010 -0.00011 -0.00001 0.00043 D91 0.00640 0.00001 0.00004 -0.00003 0.00000 0.00640 D92 -3.13123 -0.00001 0.00002 -0.00007 -0.00006 -3.13129 D93 -3.14117 -0.00002 -0.00009 0.00001 -0.00008 -3.14125 D94 0.00398 -0.00001 -0.00005 0.00005 -0.00000 0.00398 D95 -0.00355 -0.00001 -0.00007 0.00005 -0.00002 -0.00357 D96 -3.14158 0.00001 -0.00004 0.00009 0.00006 -3.14153 D97 -0.00018 0.00000 0.00001 0.00005 0.00006 -0.00012 D98 -3.13301 0.00002 -0.00002 0.00012 0.00009 -3.13292 D99 3.13784 -0.00001 -0.00004 0.00001 -0.00002 3.13782 D100 0.00501 0.00000 -0.00007 0.00008 0.00002 0.00503 D101 -3.12780 -0.00001 0.00022 -0.00012 0.00009 -3.12771 D102 0.01390 0.00002 0.00046 -0.00009 0.00038 0.01428 D103 0.00024 -0.00001 -0.00044 0.00028 -0.00018 0.00007 D104 -3.14124 0.00001 -0.00020 0.00030 0.00011 -3.14113 D105 -0.01262 0.00007 0.00012 0.00050 0.00061 -0.01201 D106 3.12855 -0.00001 -0.00018 -0.00001 -0.00020 3.12834 D107 -3.14032 0.00008 0.00078 0.00009 0.00088 -3.13944 D108 0.00085 -0.00000 0.00048 -0.00042 0.00007 0.00091 D109 3.14060 0.00001 0.00018 -0.00012 0.00006 3.14067 D110 -0.00098 0.00001 0.00008 0.00009 0.00016 -0.00082 D111 -0.00110 -0.00001 -0.00009 -0.00014 -0.00023 -0.00132 D112 3.14050 -0.00001 -0.00020 0.00006 -0.00013 3.14037 D113 -3.14096 0.00000 0.00019 -0.00012 0.00007 -3.14089 D114 0.00075 -0.00001 -0.00011 0.00012 0.00002 0.00077 D115 0.00062 -0.00000 0.00029 -0.00032 -0.00003 0.00060 D116 -3.14085 -0.00001 -0.00000 -0.00009 -0.00008 -3.14093 D117 0.00045 -0.00001 -0.00027 0.00019 -0.00008 0.00037 D118 -3.14034 -0.00002 -0.00038 0.00015 -0.00023 -3.14057 D119 -3.14126 -0.00000 0.00001 -0.00005 -0.00003 -3.14129 D120 0.00113 -0.00001 -0.00009 -0.00009 -0.00017 0.00096 D121 3.13996 -0.00007 -0.00042 -0.00031 -0.00074 3.13923 D122 -0.00121 0.00001 -0.00012 0.00018 0.00006 -0.00115 D123 -0.00241 -0.00006 -0.00032 -0.00028 -0.00059 -0.00301 D124 3.13960 0.00002 -0.00001 0.00022 0.00021 3.13980 Item Value Threshold Converged? Maximum Force 0.000864 0.000002 NO RMS Force 0.000138 0.000001 NO Maximum Displacement 0.021538 0.000006 NO RMS Displacement 0.004087 0.000004 NO Predicted change in Energy=-4.822593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980997 7.943122 6.683380 2 9 0 -1.992549 10.828200 2.800168 3 9 0 2.383979 9.355242 -0.043297 4 8 0 1.070077 8.409341 4.471583 5 7 0 1.118767 11.185851 5.104845 6 7 0 2.122487 10.903712 5.963298 7 7 0 2.711597 12.600038 4.587112 8 7 0 -0.495949 7.380862 6.483554 9 7 0 3.789563 4.268792 11.980656 10 6 0 3.050916 11.776741 5.612604 11 6 0 1.487671 12.194081 4.293830 12 6 0 -0.109834 10.423143 5.119421 13 6 0 -0.061614 9.186935 4.179046 14 6 0 -1.364959 8.341544 4.371270 15 6 0 -1.388340 7.122394 3.439822 16 6 0 -1.486776 7.884652 5.799539 17 6 0 -2.193538 7.249238 8.039356 18 6 0 -0.869460 7.022615 7.761461 19 6 0 3.000266 4.737719 11.266434 20 6 0 0.124239 6.441081 8.674371 21 6 0 -0.110245 6.375189 10.056230 22 6 0 0.826364 5.814890 10.909244 23 6 0 2.028982 5.312847 10.390068 24 6 0 2.278749 5.380165 9.012244 25 6 0 1.332323 5.939733 8.168023 26 6 0 0.065787 9.646242 2.730815 27 6 0 1.180378 9.284813 1.972103 28 6 0 1.297688 9.719780 0.660702 29 6 0 0.338587 10.514259 0.051730 30 6 0 -0.778021 10.882063 0.796082 31 6 0 -0.893231 10.447513 2.106824 32 1 0 4.004531 11.824414 6.121500 33 1 0 0.841766 12.598476 3.527044 34 1 0 0.879788 7.961706 5.320710 35 1 0 -2.220449 8.982337 4.140663 36 1 0 -2.743556 7.030901 8.943514 37 1 0 -1.025191 6.781061 10.475127 38 1 0 0.637165 5.771535 11.976372 39 1 0 3.208682 4.991890 8.610760 40 1 0 1.521288 5.984836 7.101340 41 1 0 1.949350 8.664036 2.414517 42 1 0 0.463697 10.835095 -0.976277 43 1 0 -1.560894 11.501324 0.372256 44 1 0 -0.935213 11.081567 4.844205 45 1 0 -0.256987 10.093293 6.149162 46 1 0 -0.510436 6.496086 3.614538 47 1 0 -2.285634 6.524435 3.618587 48 1 0 -1.390175 7.437219 2.393422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937614 0.000000 3 F 8.719245 5.422997 0.000000 4 O 4.639030 4.245490 4.796375 0.000000 5 N 5.460323 3.888411 5.608499 2.848228 0.000000 6 N 5.943834 5.190820 6.208487 3.091062 1.350554 7 N 7.647668 5.334939 5.663631 4.502208 2.192049 8 N 2.555686 5.262251 7.402159 2.749224 4.357303 9 N 9.348920 12.678328 13.130997 8.995883 10.112152 10 C 7.226836 5.852013 6.188512 4.070017 2.083307 11 C 6.614347 4.025988 5.260517 3.811855 1.345498 12 C 4.103662 3.014568 5.832081 2.422247 1.446166 13 C 4.042469 2.885059 4.882360 1.403907 2.499214 14 C 2.848889 3.007605 5.879670 2.438045 3.846702 15 C 3.705512 3.808835 5.598939 2.960503 5.056636 16 C 1.737035 4.232789 7.161292 2.928526 4.262554 17 C 1.714712 6.348106 9.524610 4.972527 5.922807 18 C 2.543261 6.352813 8.771560 4.063017 5.323832 19 C 8.188681 11.562864 12.231572 7.960932 9.115022 20 C 3.982796 7.631112 9.465543 4.736252 6.020253 21 C 4.698484 8.719106 10.821382 6.059638 7.012071 22 C 6.073162 9.941662 11.615438 6.945074 7.913518 23 C 6.764449 10.207762 11.194734 6.748054 7.953253 24 C 6.297403 9.301342 9.890154 5.590563 7.093611 25 C 4.982215 7.985346 8.955304 4.453247 6.078686 26 C 5.273165 2.374569 3.626899 2.359830 3.019136 27 C 6.427542 3.624252 2.348500 2.650664 3.664945 28 C 7.598441 4.078183 1.344816 4.036319 4.683139 29 C 7.849151 3.617550 2.352866 4.949835 5.156907 30 C 6.939074 2.344001 3.610261 4.799910 4.717577 31 C 5.619217 1.354307 4.068929 3.687928 3.685297 32 H 8.011100 6.927384 6.835767 4.795411 3.125537 33 H 6.800610 3.419878 5.064022 4.300365 2.135813 34 H 4.094249 4.777053 5.742569 0.978572 3.240188 35 H 2.850230 2.292613 6.232603 3.356396 4.115274 36 H 2.448823 7.261142 10.604572 6.036725 6.849564 37 H 4.421868 8.730413 11.352801 6.563839 7.269021 38 H 6.769243 10.802220 12.663599 7.966635 8.761543 39 H 7.122969 9.740549 9.726853 5.778008 7.417839 40 H 4.927489 7.369213 7.946679 3.605195 5.585568 41 H 6.561343 4.513413 2.589887 2.251558 3.779853 42 H 8.882554 4.504967 2.597672 5.994261 6.126352 43 H 7.382939 2.556205 4.510031 5.769476 5.447707 44 H 4.173444 2.315219 6.155072 3.361671 2.073076 45 H 3.511247 3.842919 6.772442 2.722327 2.043766 46 H 4.197067 4.650491 5.471030 2.625470 5.183552 47 H 3.448066 4.390683 6.574811 3.942241 5.960512 48 H 4.603301 3.468004 4.884737 3.364018 5.262970 6 7 8 9 10 6 N 0.000000 7 N 2.262401 0.000000 8 N 4.420107 6.412850 0.000000 9 N 9.110977 11.190896 7.633395 0.000000 10 C 1.321796 1.358156 5.715117 9.872537 0.000000 11 C 2.203445 1.322427 5.647718 11.278130 2.087361 12 C 2.434406 3.603151 3.356399 10.007890 3.473586 13 C 3.301693 4.416615 2.959950 9.994239 4.295350 14 C 4.611024 5.899125 2.477869 10.052818 5.730746 15 C 5.743884 6.937603 3.182370 10.387472 6.789029 16 C 4.708324 6.428933 1.305152 8.894965 5.981133 17 C 6.024390 8.037997 2.306437 7.759794 7.341097 18 C 5.219967 7.349021 1.378730 6.862335 6.525998 19 C 8.180050 10.320500 6.487346 1.163183 9.028632 20 C 5.590884 7.831529 2.463230 5.393047 6.812424 21 C 6.499592 8.753444 3.731508 4.832062 7.675644 22 C 7.213767 9.463703 4.877244 3.509828 8.279293 23 C 7.131816 9.340417 5.090462 2.592232 8.102495 24 C 6.311106 8.479134 4.253940 3.511292 7.284914 25 C 5.488740 7.686676 2.873477 4.833863 6.599575 26 C 4.032392 4.378477 4.419338 11.328858 4.664196 27 C 4.408859 4.491506 5.175741 11.495192 4.791855 28 C 5.495408 5.070673 6.526353 12.808749 5.641474 29 C 6.187132 5.527327 7.202985 13.900157 6.314579 30 C 5.925667 5.431463 6.684708 13.772903 6.217724 31 C 4.916814 4.876472 5.358913 12.553792 5.441842 32 H 2.101144 2.151189 6.334868 9.563647 1.081956 33 H 3.232307 2.149423 6.144423 12.228520 3.147246 34 H 3.257701 5.040616 1.892680 8.152256 4.399260 35 H 5.086725 6.132875 3.320808 10.945466 6.145127 36 H 6.896283 8.930409 3.350464 7.715900 8.197186 37 H 6.874644 9.082555 4.070935 5.635598 8.075617 38 H 8.043785 10.272919 5.834803 3.492258 9.076686 39 H 6.567991 8.620948 4.894536 3.495210 7.419436 40 H 5.084478 7.176285 2.529781 5.647796 6.172703 41 H 4.199996 4.559967 4.917631 10.687168 4.596754 42 H 7.135404 6.254549 8.276577 14.901672 7.140991 43 H 6.721919 6.101342 7.447167 14.686452 6.986122 44 H 3.260910 3.958671 4.071319 10.939212 4.118608 45 H 2.520560 4.187632 2.743393 9.181813 3.750215 46 H 5.645894 6.970339 3.002381 9.666579 6.675389 47 H 6.641330 7.926115 3.484893 10.579231 7.748651 48 H 6.090926 6.949210 4.187123 11.348289 6.994132 11 12 13 14 15 11 C 0.000000 12 C 2.523855 0.000000 13 C 3.384729 1.553975 0.000000 14 C 4.794324 2.543251 1.565358 0.000000 15 C 5.892604 3.917981 2.563003 1.534428 0.000000 16 C 5.448456 2.966894 2.520520 1.504507 2.481732 17 C 7.213303 4.789730 4.816821 3.915933 4.671204 18 C 6.657672 4.372756 4.262698 3.671306 4.353821 19 C 10.320005 8.932107 8.910763 8.921101 9.284525 20 C 7.358335 5.343152 5.270882 4.934182 5.491138 21 C 8.343746 6.384200 6.515333 6.144886 6.780022 22 C 9.213854 7.458854 7.579891 7.343772 7.899794 23 C 9.209154 7.646527 7.612880 7.544386 7.953519 24 C 8.325785 6.803751 6.582446 6.601895 6.894548 25 C 7.358695 5.610237 5.329102 5.240169 5.581809 26 C 3.310023 2.517907 1.524653 2.537787 2.997830 27 C 3.734794 3.586928 2.534309 3.622775 3.664500 28 C 4.399759 4.728215 3.809248 4.770486 4.656679 29 C 4.705062 5.088308 4.353928 5.126518 5.095703 30 C 4.369095 4.398675 3.851123 4.425009 4.636481 31 C 3.674533 3.112884 2.564127 3.128154 3.616411 32 H 3.132350 4.460462 5.221394 6.635142 7.640906 33 H 1.081059 2.858896 3.588846 4.868658 5.913413 34 H 4.397386 2.660552 1.921151 2.466699 3.063754 35 H 4.908045 2.736527 2.168848 1.093462 2.154756 36 H 8.135187 5.750433 5.877197 4.952144 5.668828 37 H 8.592072 6.541118 6.808623 6.309328 7.052936 38 H 10.049572 8.319449 8.541167 8.273513 8.876947 39 H 8.571425 7.259511 6.923390 7.078958 7.239493 40 H 6.814541 5.127097 4.615064 4.619283 4.813179 41 H 4.025691 3.827689 2.725979 3.862322 3.816816 42 H 5.537995 6.136463 5.437806 6.177219 6.059382 43 H 5.015217 5.079727 4.700627 5.100463 5.349277 44 H 2.722309 1.091109 2.189804 2.813552 4.225242 45 H 3.301424 1.091248 2.177387 2.730775 4.176928 46 H 6.076267 4.224562 2.785817 2.169923 1.092476 47 H 6.843878 4.710258 3.514155 2.171648 1.093000 48 H 5.875482 4.241000 2.831084 2.174930 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433114 0.000000 18 C 2.230095 1.371775 0.000000 19 C 7.741039 6.610398 5.699155 0.000000 20 C 3.597768 2.535440 1.469363 4.229865 0.000000 21 C 4.721519 3.028507 2.502306 3.717685 1.403160 22 C 5.978597 4.406066 3.773984 2.452291 2.424820 23 C 6.328324 5.206259 4.270111 1.429050 2.800816 24 C 5.547352 4.943814 3.764747 2.452488 2.425203 25 C 4.164103 3.763384 2.487122 3.718470 1.402571 26 C 3.864028 6.247462 5.750261 10.274316 6.752950 27 C 4.870670 7.234531 6.544925 10.505839 7.356809 28 C 6.126057 8.528585 7.898861 11.840661 8.737605 29 C 6.579065 8.993008 8.549322 12.892732 9.538693 30 C 5.875490 8.225942 7.963680 12.714429 9.088665 31 C 4.533949 6.864014 6.611006 11.474298 7.760117 32 H 6.766080 7.938921 7.035804 8.814769 7.110140 33 H 5.727694 7.628131 7.207552 11.240498 8.057502 34 H 2.415748 4.164611 3.146272 7.088170 3.759016 35 H 2.120155 4.266634 4.333112 9.800473 5.701759 36 H 3.491843 1.080598 2.215751 6.606522 2.940166 37 H 4.826189 2.741753 2.728844 4.583199 2.163215 38 H 6.865104 5.069180 4.647644 2.675263 3.408019 39 H 6.190183 5.882696 4.634263 2.675939 3.408517 40 H 3.788461 4.034665 2.688573 4.592460 2.152750 41 H 4.885977 7.127692 6.263367 9.740474 6.889001 42 H 7.643372 10.059866 9.626026 13.910290 10.609317 43 H 6.522362 8.790046 8.668176 13.610058 9.867667 44 H 3.381885 5.145787 4.998980 9.847712 6.109560 45 H 2.552002 3.925776 3.521888 8.091869 4.456530 46 H 2.766872 4.793650 4.195604 8.600488 5.099779 47 H 2.691638 4.480739 4.406488 9.466925 5.601374 48 H 3.436736 5.705900 5.409147 10.261268 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.385209 0.000000 23 C 2.411702 1.402812 0.000000 24 C 2.790568 2.428377 1.401896 0.000000 25 C 2.415771 2.790317 2.411597 1.386198 0.000000 26 C 8.024492 9.063357 9.016462 7.909043 6.701161 27 C 8.688195 9.593653 9.346592 8.125041 7.042875 28 C 10.071966 10.977382 10.705905 9.462716 8.405345 29 C 10.836207 11.840929 11.695869 10.507805 9.369526 30 C 10.320280 11.424812 11.442901 10.349881 9.122812 31 C 8.966044 10.094592 10.174293 9.133690 7.874726 32 H 7.880833 8.314903 8.032681 7.270699 6.779264 33 H 9.070055 10.025675 10.079235 9.179126 8.131310 34 H 5.091399 5.986935 5.833994 4.716871 3.521414 35 H 6.800302 8.070284 8.401064 7.546571 6.172460 36 H 2.932988 4.252893 5.274594 5.287078 4.290084 37 H 1.085050 2.133119 3.389817 3.875378 3.404179 38 H 2.147083 1.084637 2.159608 3.410868 3.874926 39 H 3.875329 3.411129 2.158852 1.084769 2.148288 40 H 3.397889 3.874524 3.394857 2.142645 1.084231 41 H 8.238721 9.029901 8.651371 7.377148 6.395732 42 H 11.913705 12.907346 12.733386 11.524809 10.408521 43 H 11.052647 12.209122 12.310200 11.263252 10.003799 44 H 7.070769 8.223487 8.533533 7.759387 6.529009 45 H 5.395461 6.491283 6.787016 6.069659 4.884032 46 H 6.455243 7.447402 7.331882 6.177383 4.943634 47 H 6.796899 7.958748 8.120148 7.157827 5.841991 48 H 7.841221 8.947861 8.952649 7.842275 6.557475 26 27 28 29 30 26 C 0.000000 27 C 1.395919 0.000000 28 C 2.410053 1.386625 0.000000 29 C 2.829377 2.430634 1.386333 0.000000 30 C 2.445906 2.787393 2.382813 1.391458 0.000000 31 C 1.396823 2.381150 2.724150 2.396924 1.385696 32 H 5.635147 5.625203 6.448007 7.210947 7.219481 33 H 3.154649 3.675985 4.087869 4.083498 3.609423 34 H 3.194967 3.613051 4.998113 5.879675 5.634632 35 H 2.766824 4.044721 5.003123 5.061109 4.108014 36 H 7.302742 8.311314 9.600348 10.034800 9.223634 37 H 8.329098 9.134262 10.504988 11.155442 10.514905 38 H 10.040923 10.617137 12.002887 12.836653 12.374131 39 H 8.131084 8.161799 9.445012 10.582580 10.566794 40 H 5.884375 6.108612 7.448598 8.462355 8.308185 41 H 2.147693 1.082780 2.148284 3.405972 3.870081 42 H 3.913341 3.407338 2.149226 1.084152 2.164561 43 H 3.413242 3.871305 3.380621 2.164501 1.084437 44 H 2.743825 3.994123 4.933762 4.991215 4.056083 45 H 3.462533 4.490822 5.716618 6.140896 5.435909 46 H 3.322120 3.651499 4.731454 5.436926 5.220354 47 H 4.007867 4.726926 5.639105 5.960512 5.406325 48 H 2.667104 3.193565 3.928997 4.235602 3.846191 31 32 33 34 35 31 C 0.000000 32 H 6.480860 0.000000 33 H 3.107070 4.163347 0.000000 34 H 4.433046 5.032474 4.971752 0.000000 35 H 2.836326 7.124008 4.778090 3.470687 0.000000 36 H 7.863667 8.745181 8.555149 5.207660 5.210482 37 H 9.137220 8.347909 9.252227 5.620577 6.811732 38 H 11.027912 9.069510 10.864627 7.010959 8.937200 39 H 9.428186 7.315270 9.450218 5.006794 8.085845 40 H 7.119731 6.420845 7.548349 2.736819 5.634822 41 H 3.369827 5.287105 4.236069 3.175404 4.524171 42 H 3.390720 7.993415 4.851015 6.934085 6.067983 43 H 2.136591 8.008255 4.114511 6.555381 4.580524 44 H 2.810167 5.156004 2.682085 3.640717 2.559993 45 H 4.107405 4.599791 3.789288 2.553870 3.020509 46 H 4.246588 7.420301 6.251022 2.644198 3.063070 47 H 4.428854 8.597704 6.832495 3.870770 2.513582 48 H 3.064467 7.889797 5.736309 3.741234 2.475802 36 37 38 39 40 36 H 0.000000 37 H 2.315391 0.000000 38 H 4.713120 2.456889 0.000000 39 H 6.300589 4.960109 4.306726 0.000000 40 H 4.762011 4.301276 4.959144 2.472162 0.000000 41 H 8.204773 8.795847 10.075587 7.311908 5.415502 42 H 11.097775 12.238735 13.908301 11.558082 9.481108 43 H 9.739088 11.164044 13.126975 11.532326 9.231038 44 H 6.040061 7.085883 9.029763 8.273027 6.091447 45 H 4.834219 5.502271 7.309820 6.640379 4.576934 46 H 5.802657 6.885773 8.471259 6.407548 4.067808 47 H 5.368524 6.976154 8.886067 7.580105 5.187812 48 H 6.700778 8.116509 9.935670 8.110759 5.722807 41 42 43 44 45 41 H 0.000000 42 H 4.291637 0.000000 43 H 4.954074 2.522175 0.000000 44 H 4.479793 5.991302 4.534975 0.000000 45 H 4.567086 7.200107 6.087313 1.771889 0.000000 46 H 3.491505 6.391519 6.055433 4.766461 4.407772 47 H 4.895178 6.874109 5.986096 4.908485 4.822444 48 H 3.557802 5.131986 4.542160 4.415269 4.737555 46 47 48 46 H 0.000000 47 H 1.775429 0.000000 48 H 1.775048 1.770889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293346 0.0726612 0.0656566 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1924226202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000610 -0.001490 0.002554 Rot= 1.000000 0.000073 0.000012 -0.000015 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2075 1018. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.21002471 A.U. after 8 cycles NFock= 8 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 -0.000014167 0.000050975 0.000037057 2 9 -0.000048037 0.000066365 -0.000045584 3 9 0.000044164 -0.000020466 -0.000024688 4 8 0.000081476 0.000026452 0.000094272 5 7 0.000096070 -0.000019536 0.000027060 6 7 0.000002866 -0.000031243 -0.000017321 7 7 0.000112981 -0.000002405 -0.000074814 8 7 -0.000127038 -0.000146668 0.000139467 9 7 0.000088035 -0.000008046 0.000018097 10 6 -0.000063186 0.000071652 0.000037425 11 6 -0.000047015 0.000127263 0.000018578 12 6 -0.000045576 0.000112590 0.000062543 13 6 0.000058993 0.000008032 -0.000122755 14 6 -0.000111367 -0.000097206 0.000080273 15 6 -0.000068279 -0.000036562 -0.000025271 16 6 -0.000158932 -0.000095817 0.000042772 17 6 -0.000046056 0.000002879 -0.000002616 18 6 -0.000022017 0.000003046 -0.000088261 19 6 -0.000154179 -0.000009900 -0.000019977 20 6 -0.000015064 0.000004723 -0.000024116 21 6 -0.000023120 0.000003111 0.000062867 22 6 -0.000037905 0.000013549 0.000063448 23 6 0.000071464 0.000003993 -0.000037475 24 6 0.000032400 -0.000010250 -0.000033956 25 6 0.000047390 -0.000025808 -0.000034803 26 6 -0.000052528 0.000127162 -0.000061908 27 6 -0.000005587 -0.000001519 0.000002043 28 6 -0.000012504 0.000010687 -0.000009768 29 6 -0.000033168 0.000014140 0.000028900 30 6 -0.000018028 0.000025912 0.000008494 31 6 0.000063187 -0.000138653 -0.000063013 32 1 -0.000003414 -0.000011888 -0.000005838 33 1 0.000013251 0.000024207 0.000030624 34 1 0.000381610 0.000008997 -0.000013788 35 1 0.000004859 -0.000084189 0.000049645 36 1 -0.000016991 0.000003245 -0.000007691 37 1 0.000014537 -0.000022612 0.000013757 38 1 -0.000015552 0.000003045 -0.000000490 39 1 0.000000701 -0.000002079 -0.000019042 40 1 0.000000546 -0.000016032 0.000025054 41 1 -0.000011483 0.000001632 -0.000015881 42 1 0.000002236 0.000002062 -0.000009226 43 1 0.000006087 0.000001208 0.000000292 44 1 0.000046005 0.000016926 -0.000005273 45 1 0.000001479 0.000065804 -0.000062713 46 1 -0.000024972 -0.000028902 -0.000031229 47 1 0.000009232 0.000022071 0.000002584 48 1 -0.000003399 -0.000011947 0.000012245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381610 RMS 0.000061914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761760 RMS 0.000125002 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= -3.89D-06 DEPred=-4.82D-06 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.2757D-01 4.3985D-02 Trust test= 8.07D-01 RLast= 1.47D-02 DXMaxT set to 7.59D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00311 0.00576 0.00704 0.00826 Eigenvalues --- 0.00983 0.01168 0.01246 0.01511 0.01573 Eigenvalues --- 0.01705 0.01789 0.01817 0.02015 0.02058 Eigenvalues --- 0.02069 0.02129 0.02136 0.02148 0.02163 Eigenvalues --- 0.02173 0.02174 0.02196 0.02203 0.02209 Eigenvalues --- 0.02228 0.02229 0.02232 0.02244 0.02248 Eigenvalues --- 0.02256 0.02261 0.02367 0.02462 0.02494 Eigenvalues --- 0.02768 0.02912 0.04142 0.04454 0.04996 Eigenvalues --- 0.05385 0.05535 0.05582 0.05616 0.05904 Eigenvalues --- 0.06836 0.07404 0.08473 0.09581 0.12715 Eigenvalues --- 0.15668 0.15700 0.15902 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16012 0.16024 0.16245 0.16810 Eigenvalues --- 0.18426 0.18853 0.20283 0.21790 0.22028 Eigenvalues --- 0.22283 0.22748 0.22926 0.23491 0.23587 Eigenvalues --- 0.23854 0.24030 0.24582 0.24890 0.24987 Eigenvalues --- 0.24999 0.25001 0.25102 0.25713 0.25780 Eigenvalues --- 0.26220 0.27394 0.28954 0.29184 0.30076 Eigenvalues --- 0.30133 0.31857 0.33286 0.34410 0.34422 Eigenvalues --- 0.34499 0.34559 0.34588 0.34764 0.35326 Eigenvalues --- 0.35391 0.35414 0.35448 0.35485 0.35492 Eigenvalues --- 0.35649 0.35765 0.35815 0.35893 0.35988 Eigenvalues --- 0.37334 0.38765 0.41086 0.41629 0.42354 Eigenvalues --- 0.42839 0.43052 0.45158 0.45397 0.46387 Eigenvalues --- 0.46619 0.46715 0.46896 0.46918 0.47442 Eigenvalues --- 0.47632 0.47996 0.48273 0.49731 0.51849 Eigenvalues --- 0.52415 0.53416 0.54216 0.56184 0.59352 Eigenvalues --- 0.63102 0.64176 1.26100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.03775182D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62275 0.17779 0.35856 -0.05072 2.83375 RFO-DIIS coefs: -0.95077 -0.68173 -0.48462 -0.82501 Iteration 1 RMS(Cart)= 0.00093599 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28252 0.00006 -0.00008 -0.00002 -0.00009 3.28243 R2 3.24034 -0.00006 0.00003 -0.00006 -0.00003 3.24030 R3 2.55927 0.00003 0.00002 -0.00001 0.00001 2.55928 R4 2.54133 0.00005 0.00003 -0.00005 -0.00002 2.54132 R5 2.65300 0.00037 0.00018 -0.00009 0.00009 2.65309 R6 1.84923 -0.00009 -0.00002 0.00013 0.00011 1.84935 R7 2.55218 -0.00002 -0.00002 -0.00003 -0.00005 2.55213 R8 2.54262 0.00012 -0.00002 0.00006 0.00004 2.54266 R9 2.73286 0.00018 -0.00006 0.00009 0.00003 2.73289 R10 2.49783 0.00002 0.00001 0.00000 0.00001 2.49784 R11 2.56654 0.00000 -0.00005 0.00007 0.00002 2.56656 R12 2.49902 0.00005 -0.00002 -0.00000 -0.00002 2.49901 R13 2.46638 0.00002 -0.00009 0.00015 0.00007 2.46645 R14 2.60542 -0.00001 -0.00010 0.00007 -0.00003 2.60539 R15 2.19810 0.00007 -0.00004 0.00005 0.00002 2.19811 R16 2.04460 -0.00001 -0.00001 0.00000 -0.00000 2.04460 R17 2.04291 -0.00002 0.00003 -0.00005 -0.00001 2.04289 R18 2.93659 0.00028 -0.00016 0.00028 0.00012 2.93671 R19 2.06190 -0.00002 0.00006 -0.00009 -0.00004 2.06186 R20 2.06216 -0.00008 0.00011 -0.00013 -0.00002 2.06213 R21 2.95810 0.00076 -0.00034 0.00055 0.00022 2.95831 R22 2.88118 0.00020 0.00005 0.00010 0.00015 2.88132 R23 2.89965 0.00007 0.00006 -0.00002 0.00004 2.89969 R24 2.84311 0.00024 -0.00035 0.00036 0.00001 2.84312 R25 2.06634 -0.00006 0.00010 -0.00013 -0.00004 2.06631 R26 2.06448 -0.00001 -0.00000 0.00001 0.00001 2.06449 R27 2.06547 -0.00002 0.00006 -0.00010 -0.00003 2.06544 R28 2.06497 -0.00002 -0.00006 0.00006 0.00000 2.06497 R29 2.59228 0.00002 0.00007 -0.00005 0.00002 2.59230 R30 2.04203 0.00000 -0.00002 0.00003 0.00000 2.04204 R31 2.77669 0.00004 -0.00002 0.00002 0.00001 2.77670 R32 2.70051 -0.00004 0.00012 -0.00017 -0.00005 2.70046 R33 2.65159 0.00008 -0.00012 0.00019 0.00006 2.65165 R34 2.65047 0.00007 -0.00018 0.00024 0.00006 2.65053 R35 2.61767 -0.00000 0.00008 -0.00010 -0.00003 2.61764 R36 2.05045 -0.00002 0.00002 -0.00003 -0.00001 2.05043 R37 2.65093 0.00007 -0.00016 0.00023 0.00007 2.65100 R38 2.04967 0.00000 -0.00001 0.00002 0.00000 2.04967 R39 2.64920 0.00003 -0.00009 0.00012 0.00003 2.64923 R40 2.61954 -0.00002 0.00008 -0.00010 -0.00002 2.61951 R41 2.04992 0.00001 -0.00003 0.00005 0.00001 2.04993 R42 2.04890 -0.00003 0.00001 -0.00001 -0.00001 2.04889 R43 2.63790 0.00003 -0.00002 0.00003 0.00001 2.63791 R44 2.63961 0.00004 0.00001 0.00001 0.00002 2.63963 R45 2.62034 0.00002 -0.00004 0.00007 0.00003 2.62037 R46 2.04616 -0.00002 -0.00003 0.00003 -0.00000 2.04616 R47 2.61979 -0.00000 -0.00006 0.00008 0.00001 2.61980 R48 2.62947 -0.00003 0.00004 -0.00005 -0.00001 2.62946 R49 2.04875 0.00001 -0.00002 0.00003 0.00001 2.04876 R50 2.61859 -0.00001 -0.00000 -0.00001 -0.00001 2.61857 R51 2.04929 -0.00000 0.00001 -0.00001 -0.00000 2.04929 A1 1.56450 0.00005 -0.00023 0.00022 -0.00000 1.56450 A2 1.85191 0.00063 0.00098 -0.00063 0.00036 1.85226 A3 1.91337 -0.00003 0.00004 -0.00002 0.00002 1.91339 A4 2.11157 -0.00000 0.00010 -0.00001 0.00008 2.11165 A5 2.25777 0.00004 -0.00011 0.00004 -0.00008 2.25769 A6 1.78789 0.00001 -0.00009 0.00006 -0.00003 1.78786 A7 1.78503 -0.00004 -0.00007 0.00003 -0.00003 1.78500 A8 1.96102 0.00003 -0.00012 0.00004 -0.00007 1.96095 A9 2.01000 0.00005 0.00010 -0.00006 0.00004 2.01004 A10 2.12162 -0.00003 -0.00003 -0.00002 -0.00004 2.12158 A11 2.15153 -0.00002 -0.00007 0.00008 0.00001 2.15154 A12 1.92848 0.00002 0.00003 -0.00001 0.00000 1.92849 A13 2.14603 0.00001 0.00012 -0.00013 -0.00003 2.14600 A14 2.20861 -0.00003 -0.00010 0.00015 0.00003 2.20865 A15 1.96827 0.00018 0.00016 -0.00011 0.00004 1.96832 A16 1.89849 -0.00010 -0.00028 0.00026 -0.00001 1.89847 A17 1.85823 -0.00005 -0.00003 0.00013 0.00011 1.85833 A18 1.92931 -0.00001 -0.00003 -0.00000 -0.00004 1.92928 A19 1.91215 -0.00004 0.00001 -0.00002 -0.00001 1.91214 A20 1.89485 0.00002 0.00016 -0.00026 -0.00010 1.89476 A21 1.91722 -0.00014 -0.00023 0.00025 -0.00000 1.91722 A22 1.92459 0.00036 -0.00005 0.00026 0.00019 1.92478 A23 1.87279 -0.00009 0.00041 -0.00028 0.00014 1.87293 A24 1.90655 0.00007 -0.00031 0.00032 0.00000 1.90655 A25 1.91532 0.00007 0.00018 -0.00035 -0.00017 1.91515 A26 1.92721 -0.00026 0.00004 -0.00021 -0.00016 1.92705 A27 1.94684 -0.00010 0.00041 -0.00037 0.00002 1.94685 A28 1.92623 0.00076 -0.00054 0.00063 0.00008 1.92631 A29 1.88497 -0.00025 -0.00005 0.00007 0.00002 1.88499 A30 1.91108 -0.00039 -0.00028 0.00039 0.00007 1.91115 A31 1.90252 0.00013 0.00030 -0.00034 -0.00004 1.90247 A32 1.89107 -0.00016 0.00024 -0.00040 -0.00015 1.89092 A33 1.92428 0.00007 0.00007 -0.00005 0.00002 1.92430 A34 1.92612 -0.00004 0.00002 -0.00003 -0.00001 1.92612 A35 1.93094 0.00000 0.00003 -0.00002 -0.00001 1.93093 A36 1.89643 -0.00002 -0.00008 0.00009 0.00001 1.89644 A37 1.89617 -0.00003 -0.00003 0.00005 0.00000 1.89617 A38 1.88900 0.00000 0.00002 -0.00003 -0.00001 1.88898 A39 1.98163 -0.00007 0.00031 -0.00021 0.00005 1.98168 A40 2.14417 -0.00031 0.00019 0.00003 0.00015 2.14432 A41 2.15710 0.00038 -0.00032 0.00018 -0.00020 2.15690 A42 1.92828 -0.00003 0.00016 -0.00015 -0.00001 1.92828 A43 2.10561 -0.00001 -0.00010 0.00004 -0.00006 2.10556 A44 2.24903 0.00003 -0.00005 0.00012 0.00007 2.24910 A45 1.98923 0.00002 -0.00007 0.00010 0.00003 1.98926 A46 2.08919 -0.00002 -0.00002 -0.00001 -0.00003 2.08917 A47 2.20469 0.00000 0.00009 -0.00010 -0.00000 2.20469 A48 2.11465 0.00004 0.00009 -0.00013 -0.00004 2.11461 A49 2.09402 -0.00004 0.00001 -0.00001 0.00000 2.09402 A50 2.07452 -0.00000 -0.00010 0.00014 0.00004 2.07455 A51 2.10884 -0.00001 0.00007 -0.00008 -0.00002 2.10882 A52 2.09850 0.00003 -0.00009 0.00014 0.00004 2.09854 A53 2.07569 -0.00002 0.00004 -0.00006 -0.00002 2.07567 A54 2.09037 -0.00002 0.00008 -0.00012 -0.00004 2.09033 A55 2.09912 -0.00001 0.00008 -0.00010 -0.00002 2.09910 A56 2.09365 0.00002 -0.00016 0.00022 0.00006 2.09371 A57 2.09410 -0.00002 0.00009 -0.00014 -0.00005 2.09405 A58 2.09550 -0.00001 0.00010 -0.00012 -0.00002 2.09548 A59 2.09358 0.00004 -0.00019 0.00026 0.00007 2.09365 A60 2.09013 -0.00002 0.00013 -0.00018 -0.00004 2.09009 A61 2.09359 0.00003 -0.00016 0.00022 0.00006 2.09365 A62 2.09946 -0.00001 0.00003 -0.00005 -0.00002 2.09944 A63 2.10889 0.00001 0.00001 -0.00002 -0.00001 2.10889 A64 2.08337 0.00000 -0.00012 0.00018 0.00006 2.08343 A65 2.09089 -0.00002 0.00011 -0.00016 -0.00005 2.09084 A66 2.10018 -0.00008 0.00004 0.00000 0.00003 2.10020 A67 2.14096 0.00016 -0.00002 0.00005 0.00002 2.14098 A68 2.04196 -0.00007 0.00002 -0.00005 -0.00004 2.04192 A69 2.09482 0.00004 -0.00002 0.00004 0.00002 2.09484 A70 2.08681 -0.00001 0.00006 -0.00009 -0.00004 2.08677 A71 2.10155 -0.00003 -0.00002 0.00005 0.00002 2.10157 A72 2.06963 -0.00000 -0.00003 0.00004 0.00002 2.06964 A73 2.07627 0.00002 -0.00004 0.00006 0.00001 2.07628 A74 2.13729 -0.00001 0.00007 -0.00010 -0.00003 2.13726 A75 2.06198 -0.00000 -0.00006 0.00010 0.00003 2.06201 A76 2.10166 -0.00000 0.00005 -0.00007 -0.00002 2.10164 A77 2.11955 0.00000 0.00002 -0.00003 -0.00001 2.11954 A78 2.08270 0.00001 0.00004 -0.00007 -0.00003 2.08267 A79 2.11904 -0.00001 0.00000 -0.00001 -0.00001 2.11903 A80 2.08144 -0.00000 -0.00004 0.00009 0.00004 2.08149 A81 2.08271 0.00009 0.00004 -0.00007 -0.00003 2.08268 A82 2.05285 -0.00013 0.00001 -0.00002 -0.00001 2.05284 A83 2.14762 0.00003 -0.00004 0.00009 0.00005 2.14767 A84 3.14046 0.00009 0.00029 0.00082 0.00111 3.14157 A85 3.14283 -0.00006 -0.00072 -0.00149 -0.00221 3.14062 D1 0.00209 -0.00001 -0.00059 -0.00030 -0.00089 0.00120 D2 3.11848 -0.00011 0.00008 -0.00058 -0.00053 3.11795 D3 0.00648 -0.00001 0.00018 0.00056 0.00073 0.00721 D4 -3.11290 0.00002 0.00019 0.00029 0.00048 -3.11241 D5 1.27731 0.00000 0.00040 -0.00058 -0.00018 1.27713 D6 -0.82488 -0.00022 0.00100 -0.00130 -0.00030 -0.82519 D7 -2.92464 -0.00006 0.00073 -0.00103 -0.00030 -2.92495 D8 0.00209 -0.00001 0.00011 -0.00002 0.00008 0.00217 D9 3.11357 0.00002 0.00010 0.00051 0.00065 3.11422 D10 -0.00334 0.00003 0.00032 0.00021 0.00053 -0.00281 D11 -3.13340 0.00002 -0.00008 -0.00002 -0.00011 -3.13351 D12 -3.11154 0.00001 0.00024 -0.00038 -0.00011 -3.11165 D13 0.04159 -0.00000 -0.00016 -0.00061 -0.00075 0.04083 D14 -1.56589 0.00002 0.00020 0.00037 0.00058 -1.56531 D15 2.57052 -0.00001 0.00034 0.00027 0.00060 2.57113 D16 0.53163 0.00005 0.00029 0.00037 0.00067 0.53229 D17 1.53901 0.00005 0.00026 0.00102 0.00128 1.54030 D18 -0.60776 0.00002 0.00040 0.00091 0.00131 -0.60645 D19 -2.64665 0.00008 0.00034 0.00102 0.00137 -2.64529 D20 -0.00025 -0.00002 -0.00049 -0.00018 -0.00066 -0.00091 D21 3.13308 0.00002 0.00017 0.00006 0.00023 3.13331 D22 -0.00166 0.00004 0.00068 0.00030 0.00097 -0.00069 D23 -3.13483 0.00000 -0.00000 0.00006 0.00006 -3.13478 D24 0.00292 -0.00005 -0.00056 -0.00030 -0.00086 0.00206 D25 3.13248 -0.00003 -0.00013 -0.00006 -0.00019 3.13228 D26 -0.01012 0.00003 0.00083 -0.00005 0.00079 -0.00933 D27 -3.12628 0.00014 0.00022 0.00023 0.00042 -3.12587 D28 0.01544 -0.00004 -0.00070 0.00050 -0.00021 0.01522 D29 -3.13822 -0.00007 -0.00061 0.00027 -0.00035 -3.13857 D30 0.92486 -0.00017 0.00060 -0.00041 0.00019 0.92505 D31 3.03794 0.00023 0.00015 0.00027 0.00043 3.03837 D32 -1.13012 -0.00001 0.00013 -0.00000 0.00012 -1.13000 D33 3.05436 -0.00018 0.00034 -0.00015 0.00018 3.05453 D34 -1.11575 0.00022 -0.00011 0.00053 0.00042 -1.11533 D35 0.99937 -0.00002 -0.00014 0.00025 0.00011 0.99948 D36 -1.14138 -0.00019 0.00053 -0.00049 0.00003 -1.14135 D37 0.97170 0.00021 0.00008 0.00019 0.00027 0.97197 D38 3.08682 -0.00003 0.00005 -0.00009 -0.00003 3.08679 D39 -1.05739 0.00001 -0.00012 -0.00015 -0.00027 -1.05766 D40 1.07119 -0.00003 -0.00067 0.00053 -0.00011 1.07108 D41 3.13549 0.00006 -0.00069 0.00045 -0.00024 3.13526 D42 3.11720 -0.00008 0.00045 -0.00082 -0.00039 3.11681 D43 -1.03740 -0.00012 -0.00010 -0.00014 -0.00024 -1.03763 D44 1.02690 -0.00003 -0.00013 -0.00022 -0.00036 1.02654 D45 1.00932 -0.00004 0.00040 -0.00046 -0.00008 1.00924 D46 3.13790 -0.00008 -0.00015 0.00022 0.00008 3.13798 D47 -1.08098 0.00001 -0.00018 0.00014 -0.00005 -1.08103 D48 -0.01220 0.00014 -0.00058 0.00020 -0.00038 -0.01258 D49 -3.13917 0.00012 -0.00029 -0.00030 -0.00059 -3.13976 D50 2.07025 -0.00005 -0.00053 0.00013 -0.00040 2.06985 D51 -1.05672 -0.00007 -0.00024 -0.00036 -0.00061 -1.05733 D52 -2.11030 -0.00009 -0.00078 0.00017 -0.00060 -2.11090 D53 1.04592 -0.00011 -0.00048 -0.00032 -0.00081 1.04510 D54 1.00614 0.00031 -0.00070 0.00070 0.00001 1.00615 D55 3.10127 0.00031 -0.00072 0.00075 0.00003 3.10130 D56 -1.09177 0.00029 -0.00068 0.00068 0.00000 -1.09177 D57 -1.13117 -0.00032 -0.00004 -0.00012 -0.00015 -1.13131 D58 0.96396 -0.00031 -0.00006 -0.00006 -0.00013 0.96384 D59 3.05411 -0.00033 -0.00002 -0.00013 -0.00015 3.05396 D60 3.08604 0.00003 -0.00032 0.00033 0.00002 3.08606 D61 -1.10201 0.00003 -0.00034 0.00039 0.00004 -1.10197 D62 0.98814 0.00001 -0.00030 0.00032 0.00001 0.98814 D63 2.38325 -0.00008 -0.00058 0.00018 -0.00040 2.38285 D64 -0.78609 -0.00020 0.00014 -0.00014 -0.00000 -0.78609 D65 -1.75039 0.00004 -0.00068 0.00039 -0.00028 -1.75067 D66 1.36346 -0.00008 0.00004 0.00008 0.00012 1.36357 D67 0.32269 -0.00012 -0.00036 -0.00003 -0.00038 0.32231 D68 -2.84665 -0.00024 0.00036 -0.00034 0.00002 -2.84663 D69 -0.01356 0.00003 0.00025 -0.00071 -0.00046 -0.01402 D70 3.14104 0.00006 0.00015 -0.00046 -0.00031 3.14073 D71 3.10349 -0.00001 0.00023 -0.00042 -0.00019 3.10330 D72 -0.02510 0.00002 0.00013 -0.00017 -0.00004 -0.02515 D73 2.85939 0.00002 0.00014 -0.00001 0.00013 2.85952 D74 -0.28211 0.00000 0.00005 0.00007 0.00012 -0.28199 D75 -0.29588 -0.00001 0.00025 -0.00027 -0.00002 -0.29590 D76 2.84581 -0.00003 0.00016 -0.00020 -0.00003 2.84577 D77 3.13167 -0.00002 -0.00008 0.00010 0.00002 3.13169 D78 -0.02935 -0.00001 -0.00013 0.00021 0.00007 -0.02928 D79 -0.01002 0.00000 0.00000 0.00003 0.00003 -0.00999 D80 3.11215 0.00001 -0.00005 0.00013 0.00008 3.11223 D81 -3.13486 0.00002 0.00012 -0.00014 -0.00002 -3.13488 D82 -0.00202 0.00001 0.00018 -0.00024 -0.00007 -0.00209 D83 0.00683 -0.00000 0.00003 -0.00007 -0.00004 0.00679 D84 3.13966 -0.00001 0.00009 -0.00017 -0.00008 3.13958 D85 0.00644 -0.00000 -0.00004 0.00002 -0.00003 0.00642 D86 3.13813 0.00001 -0.00003 0.00009 0.00005 3.13817 D87 -3.11597 -0.00001 0.00000 -0.00009 -0.00008 -3.11605 D88 0.01571 -0.00000 0.00001 -0.00002 -0.00001 0.01570 D89 3.13811 0.00001 0.00003 0.00007 0.00010 3.13821 D90 0.00043 0.00000 0.00006 -0.00003 0.00003 0.00046 D91 0.00640 0.00000 0.00003 -0.00000 0.00003 0.00642 D92 -3.13129 -0.00001 0.00006 -0.00010 -0.00004 -3.13133 D93 -3.14125 -0.00001 0.00000 -0.00010 -0.00010 -3.14135 D94 0.00398 -0.00000 -0.00004 0.00000 -0.00004 0.00394 D95 -0.00357 -0.00000 -0.00003 -0.00000 -0.00003 -0.00360 D96 -3.14153 0.00001 -0.00007 0.00010 0.00003 -3.14150 D97 -0.00012 0.00000 -0.00002 0.00005 0.00004 -0.00009 D98 -3.13292 0.00001 -0.00007 0.00016 0.00009 -3.13283 D99 3.13782 -0.00001 0.00002 -0.00005 -0.00002 3.13780 D100 0.00503 0.00000 -0.00003 0.00006 0.00003 0.00505 D101 -3.12771 -0.00001 0.00008 -0.00015 -0.00007 -3.12779 D102 0.01428 -0.00001 -0.00003 -0.00001 -0.00003 0.01425 D103 0.00007 0.00001 -0.00019 0.00032 0.00012 0.00019 D104 -3.14113 0.00002 -0.00030 0.00045 0.00017 -3.14096 D105 -0.01201 0.00002 -0.00036 0.00045 0.00008 -0.01194 D106 3.12834 0.00000 0.00004 0.00002 0.00005 3.12840 D107 -3.13944 0.00000 -0.00011 -0.00003 -0.00013 -3.13957 D108 0.00091 -0.00002 0.00030 -0.00045 -0.00015 0.00076 D109 3.14067 0.00000 0.00007 -0.00008 -0.00002 3.14065 D110 -0.00082 0.00000 -0.00003 0.00001 -0.00003 -0.00085 D111 -0.00132 -0.00000 0.00015 -0.00022 -0.00006 -0.00138 D112 3.14037 -0.00000 0.00005 -0.00012 -0.00007 3.14030 D113 -3.14089 -0.00001 0.00007 -0.00013 -0.00006 -3.14096 D114 0.00077 -0.00000 -0.00005 0.00005 0.00001 0.00077 D115 0.00060 -0.00001 0.00017 -0.00023 -0.00005 0.00054 D116 -3.14093 -0.00000 0.00005 -0.00005 0.00001 -3.14092 D117 0.00037 -0.00000 -0.00007 0.00010 0.00003 0.00040 D118 -3.14057 0.00000 -0.00004 0.00011 0.00006 -3.14051 D119 -3.14129 -0.00000 0.00004 -0.00008 -0.00004 -3.14133 D120 0.00096 -0.00000 0.00006 -0.00008 -0.00001 0.00095 D121 3.13923 -0.00001 0.00022 -0.00017 0.00005 3.13928 D122 -0.00115 0.00001 -0.00017 0.00025 0.00007 -0.00107 D123 -0.00301 -0.00001 0.00020 -0.00018 0.00002 -0.00298 D124 3.13980 0.00001 -0.00020 0.00024 0.00004 3.13985 Item Value Threshold Converged? Maximum Force 0.000762 0.000002 NO RMS Force 0.000125 0.000001 NO Maximum Displacement 0.003621 0.000006 NO RMS Displacement 0.000936 0.000004 NO Predicted change in Energy=-1.561573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980749 7.944455 6.684065 2 9 0 -1.992915 10.826783 2.799763 3 9 0 2.384564 9.355435 -0.043052 4 8 0 1.070638 8.409600 4.472195 5 7 0 1.119112 11.186627 5.104247 6 7 0 2.123307 10.904651 5.962158 7 7 0 2.711128 12.601618 4.586149 8 7 0 -0.495882 7.381345 6.484034 9 7 0 3.790205 4.268236 11.979592 10 6 0 3.051031 11.778488 5.611591 11 6 0 1.487095 12.195502 4.293577 12 6 0 -0.109363 10.423698 5.119291 13 6 0 -0.061121 9.187073 4.179361 14 6 0 -1.364690 8.341842 4.371693 15 6 0 -1.388322 7.122620 3.440314 16 6 0 -1.486737 7.885179 5.800022 17 6 0 -2.193635 7.249473 8.039656 18 6 0 -0.869547 7.022806 7.761795 19 6 0 2.999429 4.735994 11.266227 20 6 0 0.123997 6.440782 8.674567 21 6 0 -0.110671 6.374401 10.056405 22 6 0 0.825772 5.813673 10.909295 23 6 0 2.028388 5.311661 10.389989 24 6 0 2.278355 5.379459 9.012208 25 6 0 1.332080 5.939450 8.168118 26 6 0 0.066153 9.646093 2.730945 27 6 0 1.180941 9.284997 1.972355 28 6 0 1.298075 9.719618 0.660806 29 6 0 0.338553 10.513406 0.051579 30 6 0 -0.778305 10.880803 0.795745 31 6 0 -0.893314 10.446567 2.106602 32 1 0 4.004875 11.826330 6.120037 33 1 0 0.840662 12.599799 3.527195 34 1 0 0.880744 7.962240 5.321624 35 1 0 -2.220083 8.982721 4.141058 36 1 0 -2.743835 7.030826 8.943630 37 1 0 -1.025625 6.780165 10.475373 38 1 0 0.636416 5.769905 11.976381 39 1 0 3.208262 4.991190 8.610637 40 1 0 1.521170 5.984847 7.101472 41 1 0 1.950180 8.664710 2.414992 42 1 0 0.463520 10.833979 -0.976533 43 1 0 -1.561507 11.499469 0.371662 44 1 0 -0.934871 11.081864 4.843921 45 1 0 -0.256454 10.094240 6.149152 46 1 0 -0.510525 6.496152 3.615026 47 1 0 -2.285714 6.524857 3.619142 48 1 0 -1.390149 7.437382 2.393895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936743 0.000000 3 F 8.719607 5.422986 0.000000 4 O 4.639232 4.245604 4.796713 0.000000 5 N 5.460436 3.889068 5.607969 2.848459 0.000000 6 N 5.944350 5.191348 6.207324 3.090854 1.350530 7 N 7.647737 5.335657 5.663378 4.503021 2.192063 8 N 2.555713 5.261749 7.402489 2.749326 4.358003 9 N 9.348958 12.677865 13.130095 8.994885 10.112826 10 C 7.227197 5.852650 6.187920 4.070575 2.083269 11 C 6.614186 4.026828 5.260968 3.812924 1.345520 12 C 4.103659 3.015037 5.831864 2.422339 1.446181 13 C 4.042509 2.885093 4.882467 1.403957 2.499316 14 C 2.848969 3.006753 5.879987 2.438343 3.846909 15 C 3.705828 3.807448 5.599461 2.961011 5.056882 16 C 1.736985 4.232115 7.161713 2.928876 4.263111 17 C 1.714694 6.347748 9.524975 4.972742 5.923859 18 C 2.543248 6.352476 8.771888 4.063125 5.324916 19 C 8.188587 11.562967 12.231806 7.960809 9.116812 20 C 3.982786 7.630966 9.465846 4.736276 6.021668 21 C 4.698414 8.719254 10.821820 6.059780 7.013826 22 C 6.073088 9.941869 11.615843 6.945146 7.915382 23 C 6.764387 10.207789 11.194968 6.747948 7.954940 24 C 6.297431 9.301159 9.890268 5.590354 7.095013 25 C 4.982264 7.985039 8.955444 4.453071 6.079928 26 C 5.273172 2.374558 3.626923 2.360054 3.019028 27 C 6.427825 3.624234 2.348517 2.650978 3.664528 28 C 7.598630 4.078182 1.344806 4.036652 4.682767 29 C 7.849022 3.617522 2.352873 4.950130 5.156739 30 C 6.938674 2.343989 3.610272 4.800178 4.717722 31 C 5.618818 1.354311 4.068914 3.688139 3.685570 32 H 8.011618 6.927972 6.834793 4.795745 3.125488 33 H 6.800091 3.420805 5.065194 4.301590 2.135810 34 H 4.094837 4.777374 5.743014 0.978632 3.240485 35 H 2.850174 2.291559 6.232853 3.356630 4.115235 36 H 2.448771 7.260873 10.604939 6.036966 6.850833 37 H 4.421776 8.730736 11.353355 6.564109 7.270887 38 H 6.769133 10.802578 12.664075 7.966765 8.763566 39 H 7.123013 9.740259 9.726842 5.777687 7.419081 40 H 4.927633 7.368706 7.946731 3.604928 5.586508 41 H 6.561845 4.513380 2.589937 2.251834 3.779263 42 H 8.882404 4.504946 2.597669 5.994567 6.126177 43 H 7.382331 2.556227 4.510027 5.769735 5.448022 44 H 4.173138 2.315837 6.154812 3.361732 2.073064 45 H 3.511337 3.843218 6.772311 2.722383 2.043849 46 H 4.197450 4.649354 5.471615 2.626043 5.184019 47 H 3.448490 4.389040 6.575357 3.942722 5.960745 48 H 4.603552 3.466423 4.885293 3.364523 5.263007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.421107 6.413901 0.000000 9 N 9.112083 11.192527 7.633030 0.000000 10 C 1.321802 1.358164 5.716346 9.874294 0.000000 11 C 2.203458 1.322417 5.648575 11.279215 2.087333 12 C 2.434453 3.603158 3.356759 10.008001 3.473602 13 C 3.301540 4.417007 2.959931 9.993562 4.295603 14 C 4.611257 5.899489 2.477774 10.052230 5.731184 15 C 5.744127 6.938145 3.182393 10.386719 6.789655 16 C 4.709131 6.429646 1.305188 8.894688 5.982031 17 C 6.025970 8.039208 2.306451 7.759975 7.342615 18 C 5.221550 7.350449 1.378712 6.862271 6.527696 19 C 8.182485 10.323497 6.487253 1.163192 9.031848 20 C 5.592899 7.833537 2.463198 5.392979 6.814723 21 C 6.502051 8.755826 3.731508 4.832330 7.678338 22 C 7.216357 9.466411 4.877222 3.510239 8.282298 23 C 7.134159 9.343134 5.090384 2.592214 8.105475 24 C 6.313049 8.481561 4.253893 3.510822 7.287578 25 C 5.490493 7.688742 2.873438 4.833495 6.601893 26 C 4.031946 4.378675 4.419348 11.328167 4.664196 27 C 4.407932 4.491476 5.175991 11.494388 4.791531 28 C 5.494511 5.070597 6.526545 12.807935 5.641106 29 C 6.186547 5.527392 7.202955 13.899408 6.314405 30 C 5.925516 5.431805 6.684504 13.772282 6.217879 31 C 4.916824 4.876925 5.358680 12.553209 5.442134 32 H 2.101122 2.151201 6.336182 9.565838 1.081953 33 H 3.232298 2.149425 6.145039 12.229381 3.147220 34 H 3.257611 5.041335 1.893076 8.151023 4.399770 35 H 5.086773 6.132810 3.320664 10.944978 6.145195 36 H 6.898171 8.931852 3.350488 7.716388 8.198979 37 H 6.877228 9.084911 4.070974 5.636016 8.078288 38 H 8.046572 10.275809 5.834784 3.493051 9.079866 39 H 6.569671 8.623356 4.894483 3.494450 7.422022 40 H 5.085772 7.178057 2.529809 5.647241 6.174665 41 H 4.198773 4.559847 4.918063 10.686265 4.596273 42 H 7.134796 6.254575 8.276544 14.900905 7.140776 43 H 6.722002 6.101806 7.446851 14.685898 6.986431 44 H 3.261030 3.958461 4.071427 10.939363 4.118498 45 H 2.520912 4.187656 2.743951 9.182146 3.750349 46 H 5.646323 6.971287 3.002498 9.665706 6.676378 47 H 6.641670 7.926572 3.484921 10.578576 7.749280 48 H 6.090881 6.949516 4.187134 11.347473 6.994487 11 12 13 14 15 11 C 0.000000 12 C 2.523840 0.000000 13 C 3.385359 1.554039 0.000000 14 C 4.794734 2.543398 1.565472 0.000000 15 C 5.893235 3.918140 2.563128 1.534447 0.000000 16 C 5.449030 2.967260 2.520685 1.504513 2.481815 17 C 7.214158 4.790452 4.817032 3.915912 4.671036 18 C 6.658759 4.373417 4.262797 3.671213 4.353652 19 C 10.322270 8.933051 8.910822 8.920889 9.284032 20 C 7.359885 5.343975 5.270984 4.934059 5.490849 21 C 8.345553 6.385288 6.515614 6.144862 6.779741 22 C 9.215900 7.459957 7.580134 7.343704 7.899445 23 C 9.211215 7.647428 7.612934 7.544193 7.953079 24 C 8.327666 6.804437 6.582362 6.601656 6.894138 25 C 7.360318 5.610846 5.329001 5.239932 5.581452 26 C 3.310646 2.517870 1.524731 2.537802 2.997769 27 C 3.735350 3.586744 2.534400 3.623066 3.664955 28 C 4.400313 4.728075 3.809362 4.770667 4.656908 29 C 4.705651 5.088259 4.354018 5.126414 5.095395 30 C 4.369817 4.398803 3.851223 4.424655 4.635709 31 C 3.675321 3.113101 2.564215 3.127731 3.615584 32 H 3.132325 4.460474 5.221515 6.635555 7.641491 33 H 1.081052 2.858799 3.589600 4.868979 5.914001 34 H 4.398300 2.660832 1.921481 2.467476 3.064792 35 H 4.907992 2.736511 2.168950 1.093442 2.154726 36 H 8.136193 5.751313 5.877468 4.952112 5.668539 37 H 8.593849 6.542361 6.809057 6.309414 7.052722 38 H 10.051737 8.320677 8.541494 8.273485 8.876590 39 H 8.573303 7.260047 6.923187 7.078658 7.239048 40 H 6.815986 5.127483 4.614827 4.619015 4.812873 41 H 4.026167 3.827399 2.726021 3.862808 3.817712 42 H 5.538547 6.136415 5.437902 6.177105 6.059046 43 H 5.015960 5.079958 4.700734 5.099961 5.348217 44 H 2.721946 1.091088 2.189820 2.813443 4.225085 45 H 3.301276 1.091235 2.177426 2.731015 4.177255 46 H 6.077295 4.224851 2.785946 2.169957 1.092480 47 H 6.844352 4.710404 3.514265 2.171647 1.092983 48 H 5.875970 4.241023 2.831188 2.174944 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.433061 0.000000 18 C 2.230059 1.371785 0.000000 19 C 7.740959 6.610314 5.699082 0.000000 20 C 3.597743 2.535451 1.469366 4.229788 0.000000 21 C 4.721525 3.028492 2.502310 3.717630 1.403193 22 C 5.978587 4.406038 3.773972 2.452260 2.424822 23 C 6.328261 5.206214 4.270065 1.429023 2.800766 24 C 5.547314 4.943835 3.764759 2.452467 2.425215 25 C 4.164068 3.763420 2.487151 3.718419 1.402601 26 C 3.864132 6.247627 5.750358 10.274444 6.753074 27 C 4.871041 7.234865 6.545199 10.506017 7.357061 28 C 6.126327 8.528838 7.899077 11.840864 8.737825 29 C 6.579047 8.993031 8.549340 12.892908 9.538775 30 C 5.875238 8.225810 7.963561 12.714595 9.088661 31 C 4.533675 6.863918 6.610893 11.474442 7.760116 32 H 6.767044 7.940660 7.037698 8.818563 7.112733 33 H 5.728016 7.628581 7.208294 11.242434 8.058693 34 H 2.416561 4.165038 3.146504 7.087721 3.758953 35 H 2.120037 4.266605 4.333007 9.800307 5.701655 36 H 3.491774 1.080600 2.215796 6.606496 2.940239 37 H 4.826240 2.741754 2.728872 4.583137 2.163265 38 H 6.865098 5.069133 4.647625 2.675280 3.408023 39 H 6.190133 5.882717 4.634277 2.675984 3.408532 40 H 3.788474 4.034755 2.688664 4.592392 2.152811 41 H 4.886562 7.128179 6.263785 9.740641 6.889345 42 H 7.643338 10.059862 9.626031 13.910478 10.609391 43 H 6.521946 8.789777 8.667951 13.610226 9.867597 44 H 3.381934 5.146302 4.999420 9.848593 6.110212 45 H 2.552535 3.926751 3.522812 8.092961 4.457602 46 H 2.767055 4.793507 4.195469 8.599931 5.099475 47 H 2.691668 4.480457 4.406252 9.466291 5.600991 48 H 3.436794 5.705745 5.408997 10.260807 6.537025 21 22 23 24 25 21 C 0.000000 22 C 1.385194 0.000000 23 C 2.411694 1.402848 0.000000 24 C 2.790645 2.428472 1.401913 0.000000 25 C 2.415852 2.790380 2.411571 1.386188 0.000000 26 C 8.024811 9.063656 9.016574 7.908999 6.701091 27 C 8.688596 9.594016 9.346771 8.125090 7.042940 28 C 10.072354 10.977750 10.706093 9.462761 8.405388 29 C 10.836499 11.841236 11.696000 10.507765 9.369438 30 C 10.320523 11.425093 11.443005 10.349793 9.122640 31 C 8.966294 10.094868 10.174384 9.133590 7.874545 32 H 7.883923 8.318397 8.036162 7.273766 6.781875 33 H 9.071449 10.027319 10.080952 9.180721 8.132645 34 H 5.091394 5.986772 5.833608 4.716407 3.521067 35 H 6.800314 8.070262 8.400912 7.546360 6.172242 36 H 2.933038 4.252927 5.274618 5.287164 4.290175 37 H 1.085043 2.133088 3.389807 3.875450 3.404262 38 H 2.147059 1.084640 2.159679 3.410972 3.874992 39 H 3.875414 3.411241 2.158911 1.084776 2.148274 40 H 3.397983 3.874583 3.394819 2.142601 1.084227 41 H 8.239163 9.030276 8.651568 7.377251 6.395900 42 H 11.913993 12.907656 12.733523 11.524772 10.408431 43 H 11.052850 12.209385 12.310288 11.263130 10.003568 44 H 7.071739 8.224503 8.534343 7.759953 6.529454 45 H 5.396765 6.492567 6.788097 6.070544 4.884869 46 H 6.454926 7.447002 7.331386 6.176928 4.943254 47 H 6.796455 7.958232 8.119587 7.157362 5.841602 48 H 7.840985 8.947557 8.952240 7.841878 6.557132 26 27 28 29 30 26 C 0.000000 27 C 1.395923 0.000000 28 C 2.410086 1.386642 0.000000 29 C 2.829388 2.430634 1.386340 0.000000 30 C 2.445939 2.787409 2.382837 1.391451 0.000000 31 C 1.396833 2.381134 2.724145 2.396890 1.385688 32 H 5.634971 5.624610 6.447341 7.210539 7.219481 33 H 3.155671 3.677122 4.089114 4.084735 3.610653 34 H 3.195392 3.613504 4.998576 5.880118 5.635071 35 H 2.766831 4.044948 5.003259 5.060973 4.107621 36 H 7.302952 8.311669 9.600615 10.034842 9.223538 37 H 8.329567 9.134793 10.505508 11.155875 10.515303 38 H 10.041320 10.617576 12.003343 12.837072 12.374543 39 H 8.130913 8.161716 9.444928 10.582418 10.566588 40 H 5.884156 6.108567 7.448521 8.462117 8.307837 41 H 2.147672 1.082780 2.148311 3.405986 3.870098 42 H 3.913357 3.407341 2.149223 1.084157 2.164553 43 H 3.413283 3.871320 3.380633 2.164487 1.084435 44 H 2.743748 3.993906 4.933580 4.991122 4.056188 45 H 3.462520 4.490725 5.716541 6.140857 5.435988 46 H 3.322090 3.651998 4.731721 5.436673 5.219694 47 H 4.007778 4.727365 5.639308 5.960101 5.405378 48 H 2.666987 3.194038 3.929216 4.235183 3.845202 31 32 33 34 35 31 C 0.000000 32 H 6.481023 0.000000 33 H 3.108242 4.163331 0.000000 34 H 4.433455 5.032778 4.972779 0.000000 35 H 2.835872 7.124084 4.777891 3.471346 0.000000 36 H 7.863630 8.747264 8.555691 5.208074 5.210462 37 H 9.137633 8.350968 9.253559 5.620736 6.811867 38 H 11.028317 9.073233 10.866366 7.010836 8.937228 39 H 9.427966 7.318253 9.451870 5.006205 8.085566 40 H 7.119368 6.423000 7.549579 2.736437 5.634560 41 H 3.369804 5.286300 4.237092 3.175793 4.524547 42 H 3.390694 7.992950 4.852207 6.934532 6.067834 43 H 2.136610 8.008449 4.115644 6.555814 4.579966 44 H 2.810382 5.155947 2.681495 3.640976 2.559724 45 H 4.107546 4.599990 3.788951 2.554103 3.020555 46 H 4.245898 7.421234 6.252034 2.645283 3.063057 47 H 4.427907 8.598349 6.832832 3.871817 2.513523 48 H 3.063425 7.890075 5.736849 3.742195 2.475771 36 37 38 39 40 36 H 0.000000 37 H 2.315451 0.000000 38 H 4.713130 2.456833 0.000000 39 H 6.300671 4.960188 4.306857 0.000000 40 H 4.762130 4.301384 4.959206 2.472087 0.000000 41 H 8.205271 8.796401 10.076012 7.311876 5.415608 42 H 11.097780 12.239163 13.908727 11.557924 9.480868 43 H 9.738856 11.164407 13.127386 11.532090 9.230617 44 H 6.040768 7.087038 9.030937 8.273452 6.091654 45 H 4.835357 5.503718 7.311202 6.641105 4.577550 46 H 5.802377 6.885518 8.470842 6.407061 4.067496 47 H 5.368059 6.975737 8.885507 7.579640 5.187543 48 H 6.700507 8.116348 9.935365 8.110310 5.722492 41 42 43 44 45 41 H 0.000000 42 H 4.291658 0.000000 43 H 4.954089 2.522150 0.000000 44 H 4.479492 5.991212 4.535214 0.000000 45 H 4.566918 7.200066 6.087464 1.771801 0.000000 46 H 3.492534 6.391237 6.054515 4.766446 4.408241 47 H 4.896095 6.873648 5.984761 4.908275 4.822794 48 H 3.558732 5.131543 4.540852 4.414991 4.737733 46 47 48 46 H 0.000000 47 H 1.775426 0.000000 48 H 1.775053 1.770867 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293022 0.0726544 0.0656532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1104910994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000922 0.000076 0.000071 Rot= 1.000000 0.000002 -0.000012 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2247 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2451 1406. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.21002607 A.U. after 7 cycles NFock= 7 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 -0.000040676 -0.000013921 0.000004567 2 9 -0.000045761 0.000082353 -0.000046579 3 9 0.000047878 -0.000021854 -0.000026906 4 8 0.000052101 0.000022004 0.000090436 5 7 0.000052546 0.000012252 0.000025576 6 7 -0.000010896 0.000022604 0.000024105 7 7 0.000062626 0.000076192 0.000025746 8 7 -0.000174947 -0.000187531 0.000126282 9 7 0.000013219 -0.000067401 0.000032382 10 6 0.000000882 -0.000020537 -0.000044246 11 6 -0.000019690 0.000042308 -0.000037745 12 6 -0.000036930 0.000069166 0.000052138 13 6 0.000031558 0.000020115 -0.000108471 14 6 -0.000085305 -0.000078858 0.000102945 15 6 -0.000052115 -0.000025360 -0.000011419 16 6 -0.000050257 -0.000043347 0.000036495 17 6 -0.000032089 0.000041858 0.000022390 18 6 -0.000022358 -0.000013727 -0.000078593 19 6 -0.000001012 0.000102160 -0.000052203 20 6 -0.000014824 -0.000001475 -0.000012174 21 6 -0.000012043 0.000007776 0.000033242 22 6 -0.000018505 -0.000004906 0.000034774 23 6 -0.000006845 -0.000040802 -0.000000064 24 6 0.000026252 -0.000020628 -0.000014614 25 6 0.000025968 -0.000010768 -0.000021139 26 6 -0.000036729 0.000089166 -0.000052305 27 6 -0.000004898 0.000000839 0.000005289 28 6 -0.000026272 0.000014552 0.000007899 29 6 -0.000021793 0.000008075 0.000015712 30 6 -0.000010843 0.000020158 0.000008988 31 6 0.000061495 -0.000132713 -0.000037693 32 1 -0.000002364 -0.000005876 -0.000003582 33 1 0.000010017 0.000027084 0.000025387 34 1 0.000333728 0.000055443 -0.000084642 35 1 0.000007234 -0.000075040 0.000034900 36 1 -0.000009065 0.000012188 -0.000001832 37 1 0.000010734 -0.000015464 0.000008596 38 1 -0.000009021 -0.000001166 -0.000002310 39 1 -0.000003134 -0.000003658 -0.000010463 40 1 -0.000005322 -0.000009547 0.000022947 41 1 -0.000006498 0.000001746 -0.000016185 42 1 0.000002381 0.000002050 -0.000006025 43 1 0.000004363 0.000001085 0.000003490 44 1 0.000038199 0.000029964 -0.000016302 45 1 0.000006287 0.000057774 -0.000049516 46 1 -0.000025554 -0.000027325 -0.000029493 47 1 0.000000985 0.000014579 0.000005770 48 1 -0.000002706 -0.000011588 0.000014444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333728 RMS 0.000052912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739959 RMS 0.000116834 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= -1.36D-06 DEPred=-1.56D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-03 DXNew= 1.2757D-01 1.4623D-02 Trust test= 8.68D-01 RLast= 4.87D-03 DXMaxT set to 7.59D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00311 0.00556 0.00683 0.00830 Eigenvalues --- 0.00912 0.01166 0.01229 0.01511 0.01573 Eigenvalues --- 0.01721 0.01791 0.01948 0.02058 0.02066 Eigenvalues --- 0.02111 0.02134 0.02139 0.02162 0.02173 Eigenvalues --- 0.02174 0.02191 0.02203 0.02209 0.02210 Eigenvalues --- 0.02227 0.02230 0.02238 0.02245 0.02255 Eigenvalues --- 0.02260 0.02319 0.02430 0.02477 0.02497 Eigenvalues --- 0.02903 0.04143 0.04406 0.05012 0.05114 Eigenvalues --- 0.05392 0.05558 0.05610 0.05902 0.06190 Eigenvalues --- 0.06921 0.07464 0.08439 0.09586 0.12719 Eigenvalues --- 0.15541 0.15717 0.15840 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16014 0.16029 0.16228 0.16822 Eigenvalues --- 0.18494 0.18853 0.20764 0.21807 0.22025 Eigenvalues --- 0.22277 0.22800 0.22929 0.23409 0.23596 Eigenvalues --- 0.23799 0.23951 0.24572 0.24935 0.24987 Eigenvalues --- 0.25000 0.25005 0.25143 0.25691 0.25783 Eigenvalues --- 0.25995 0.27175 0.29005 0.29237 0.29753 Eigenvalues --- 0.30177 0.31950 0.33306 0.34343 0.34427 Eigenvalues --- 0.34505 0.34559 0.34589 0.34767 0.35325 Eigenvalues --- 0.35402 0.35415 0.35448 0.35484 0.35491 Eigenvalues --- 0.35654 0.35770 0.35821 0.35902 0.36001 Eigenvalues --- 0.37744 0.38781 0.40977 0.41621 0.42344 Eigenvalues --- 0.42826 0.43033 0.45076 0.45394 0.46134 Eigenvalues --- 0.46590 0.46649 0.46868 0.46933 0.47449 Eigenvalues --- 0.47631 0.47992 0.48219 0.49740 0.52075 Eigenvalues --- 0.52286 0.53376 0.54131 0.56101 0.59239 Eigenvalues --- 0.63124 0.63730 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.78278356D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06611 -0.05766 0.00630 0.10816 -0.05515 RFO-DIIS coefs: 2.82239 -0.91315 -0.67629 -0.50294 -0.79778 Iteration 1 RMS(Cart)= 0.00067005 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28243 0.00007 -0.00014 0.00006 -0.00008 3.28235 R2 3.24030 -0.00005 0.00005 -0.00010 -0.00005 3.24025 R3 2.55928 0.00004 0.00005 -0.00003 0.00002 2.55930 R4 2.54132 0.00006 -0.00006 0.00001 -0.00005 2.54127 R5 2.65309 0.00027 -0.00004 0.00010 0.00005 2.65315 R6 1.84935 -0.00016 0.00006 0.00000 0.00006 1.84941 R7 2.55213 -0.00001 -0.00004 -0.00003 -0.00007 2.55206 R8 2.54266 0.00010 0.00003 0.00005 0.00008 2.54274 R9 2.73289 0.00016 -0.00013 0.00016 0.00003 2.73292 R10 2.49784 0.00002 0.00002 -0.00001 0.00000 2.49785 R11 2.56656 -0.00000 -0.00005 0.00008 0.00004 2.56659 R12 2.49901 0.00006 -0.00007 0.00003 -0.00005 2.49896 R13 2.46645 0.00001 -0.00000 0.00009 0.00009 2.46654 R14 2.60539 0.00000 -0.00006 0.00002 -0.00004 2.60535 R15 2.19811 0.00006 -0.00004 0.00007 0.00003 2.19814 R16 2.04460 -0.00000 -0.00001 -0.00000 -0.00001 2.04458 R17 2.04289 -0.00001 0.00003 -0.00004 -0.00002 2.04287 R18 2.93671 0.00024 -0.00011 0.00028 0.00017 2.93688 R19 2.06186 -0.00001 0.00005 -0.00011 -0.00005 2.06180 R20 2.06213 -0.00007 0.00007 -0.00010 -0.00003 2.06210 R21 2.95831 0.00068 -0.00018 0.00043 0.00024 2.95856 R22 2.88132 0.00015 0.00000 0.00018 0.00019 2.88151 R23 2.89969 0.00006 0.00002 0.00001 0.00003 2.89972 R24 2.84312 0.00023 -0.00012 0.00010 -0.00002 2.84310 R25 2.06631 -0.00006 0.00007 -0.00013 -0.00006 2.06625 R26 2.06449 -0.00001 -0.00000 0.00001 0.00001 2.06450 R27 2.06544 -0.00001 0.00004 -0.00008 -0.00004 2.06540 R28 2.06497 -0.00002 -0.00002 0.00002 -0.00000 2.06497 R29 2.59230 0.00001 0.00003 0.00001 0.00003 2.59233 R30 2.04204 0.00000 -0.00002 0.00002 0.00000 2.04204 R31 2.77670 0.00004 -0.00002 0.00004 0.00002 2.77672 R32 2.70046 -0.00002 0.00009 -0.00016 -0.00008 2.70039 R33 2.65165 0.00005 -0.00008 0.00016 0.00008 2.65173 R34 2.65053 0.00004 -0.00012 0.00019 0.00007 2.65060 R35 2.61764 0.00001 0.00002 -0.00004 -0.00002 2.61761 R36 2.05043 -0.00001 0.00002 -0.00004 -0.00002 2.05041 R37 2.65100 0.00004 -0.00009 0.00018 0.00009 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64923 0.00001 -0.00007 0.00010 0.00004 2.64927 R40 2.61951 -0.00000 0.00003 -0.00005 -0.00002 2.61950 R41 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04994 R42 2.04889 -0.00002 0.00001 -0.00002 -0.00001 2.04888 R43 2.63791 0.00003 -0.00004 0.00006 0.00002 2.63793 R44 2.63963 0.00003 0.00002 -0.00000 0.00002 2.63965 R45 2.62037 0.00001 -0.00000 0.00004 0.00004 2.62041 R46 2.04616 -0.00001 -0.00001 0.00002 0.00001 2.04616 R47 2.61980 -0.00001 -0.00003 0.00006 0.00003 2.61983 R48 2.62946 -0.00002 0.00004 -0.00006 -0.00003 2.62944 R49 2.04876 0.00001 -0.00001 0.00003 0.00002 2.04878 R50 2.61857 -0.00000 -0.00002 0.00001 -0.00001 2.61856 R51 2.04929 -0.00000 0.00001 -0.00002 -0.00001 2.04928 A1 1.56450 0.00006 -0.00006 0.00004 -0.00002 1.56448 A2 1.85226 0.00051 0.00026 0.00010 0.00036 1.85262 A3 1.91339 -0.00004 0.00001 0.00003 0.00004 1.91343 A4 2.11165 -0.00000 0.00016 -0.00012 0.00003 2.11168 A5 2.25769 0.00004 -0.00013 0.00010 -0.00004 2.25765 A6 1.78786 0.00002 -0.00005 -0.00002 -0.00006 1.78780 A7 1.78500 -0.00003 -0.00001 -0.00005 -0.00006 1.78494 A8 1.96095 0.00004 0.00000 -0.00012 -0.00012 1.96084 A9 2.01004 0.00003 0.00004 0.00004 0.00008 2.01012 A10 2.12158 -0.00002 -0.00002 -0.00006 -0.00007 2.12151 A11 2.15154 -0.00001 -0.00002 0.00001 -0.00001 2.15153 A12 1.92849 0.00001 0.00002 -0.00000 0.00000 1.92849 A13 2.14600 0.00001 0.00008 -0.00013 -0.00007 2.14593 A14 2.20865 -0.00003 -0.00005 0.00013 0.00007 2.20871 A15 1.96832 0.00018 0.00009 -0.00004 0.00005 1.96837 A16 1.89847 -0.00010 -0.00015 0.00016 0.00001 1.89849 A17 1.85833 -0.00005 0.00004 0.00010 0.00014 1.85847 A18 1.92928 -0.00001 -0.00011 0.00005 -0.00006 1.92921 A19 1.91214 -0.00004 0.00002 -0.00003 -0.00001 1.91213 A20 1.89476 0.00002 0.00010 -0.00024 -0.00014 1.89462 A21 1.91722 -0.00011 -0.00003 0.00008 0.00004 1.91726 A22 1.92478 0.00033 0.00002 0.00003 0.00003 1.92481 A23 1.87293 -0.00012 0.00015 -0.00003 0.00013 1.87306 A24 1.90655 0.00005 -0.00010 0.00012 0.00001 1.90657 A25 1.91515 0.00006 0.00004 -0.00022 -0.00018 1.91497 A26 1.92705 -0.00021 -0.00005 0.00001 -0.00003 1.92701 A27 1.94685 -0.00009 0.00013 -0.00011 -0.00001 1.94685 A28 1.92631 0.00074 -0.00019 0.00012 -0.00008 1.92623 A29 1.88499 -0.00025 -0.00008 0.00020 0.00013 1.88512 A30 1.91115 -0.00040 -0.00013 0.00027 0.00010 1.91125 A31 1.90247 0.00013 0.00017 -0.00017 -0.00001 1.90247 A32 1.89092 -0.00014 0.00018 -0.00032 -0.00014 1.89078 A33 1.92430 0.00007 -0.00007 0.00012 0.00005 1.92435 A34 1.92612 -0.00003 0.00009 -0.00011 -0.00002 1.92609 A35 1.93093 0.00000 0.00003 -0.00005 -0.00003 1.93090 A36 1.89644 -0.00002 -0.00002 0.00004 0.00002 1.89646 A37 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0.00005 3.13234 D26 -0.00933 -0.00000 0.00023 0.00002 0.00026 -0.00907 D27 -3.12587 0.00012 -0.00000 0.00028 0.00024 -3.12563 D28 0.01522 -0.00003 -0.00020 -0.00014 -0.00034 0.01488 D29 -3.13857 -0.00006 -0.00009 -0.00018 -0.00028 -3.13884 D30 0.92505 -0.00016 0.00023 -0.00015 0.00007 0.92513 D31 3.03837 0.00020 0.00013 0.00001 0.00014 3.03852 D32 -1.13000 0.00001 0.00004 -0.00004 0.00000 -1.13000 D33 3.05453 -0.00018 0.00003 0.00006 0.00008 3.05461 D34 -1.11533 0.00019 -0.00007 0.00022 0.00015 -1.11518 D35 0.99948 -0.00000 -0.00017 0.00017 0.00001 0.99949 D36 -1.14135 -0.00018 0.00010 -0.00023 -0.00013 -1.14148 D37 0.97197 0.00018 0.00000 -0.00007 -0.00006 0.97191 D38 3.08679 -0.00001 -0.00009 -0.00011 -0.00020 3.08658 D39 -1.05766 0.00003 0.00000 -0.00011 -0.00011 -1.05777 D40 1.07108 -0.00002 -0.00030 0.00023 -0.00005 1.07103 D41 3.13526 0.00008 -0.00022 0.00004 -0.00018 3.13507 D42 3.11681 -0.00007 0.00013 -0.00031 -0.00019 3.11662 D43 -1.03763 -0.00012 -0.00017 0.00004 -0.00012 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-1.10188 D62 0.98814 0.00001 -0.00026 0.00030 0.00003 0.98818 D63 2.38285 -0.00007 -0.00040 0.00034 -0.00006 2.38279 D64 -0.78609 -0.00020 -0.00009 0.00006 -0.00004 -0.78613 D65 -1.75067 0.00004 -0.00052 0.00046 -0.00005 -1.75073 D66 1.36357 -0.00009 -0.00022 0.00018 -0.00003 1.36354 D67 0.32231 -0.00011 -0.00031 0.00022 -0.00009 0.32222 D68 -2.84663 -0.00024 -0.00000 -0.00006 -0.00007 -2.84670 D69 -0.01402 0.00006 0.00007 0.00019 0.00026 -0.01375 D70 3.14073 0.00008 -0.00004 0.00024 0.00020 3.14092 D71 3.10330 -0.00000 0.00003 -0.00014 -0.00010 3.10319 D72 -0.02515 0.00002 -0.00009 -0.00008 -0.00017 -0.02532 D73 2.85952 0.00002 0.00007 -0.00012 -0.00005 2.85947 D74 -0.28199 -0.00000 0.00008 -0.00016 -0.00008 -0.28207 D75 -0.29590 -0.00001 0.00020 -0.00018 0.00002 -0.29588 D76 2.84577 -0.00003 0.00020 -0.00021 -0.00001 2.84576 D77 3.13169 -0.00002 0.00002 -0.00004 -0.00003 3.13166 D78 -0.02928 -0.00001 -0.00007 0.00012 0.00005 -0.02923 D79 -0.00999 0.00000 0.00002 -0.00001 0.00000 -0.00999 D80 3.11223 0.00001 -0.00007 0.00015 0.00008 3.11232 D81 -3.13488 0.00002 -0.00000 0.00002 0.00001 -3.13487 D82 -0.00209 0.00001 0.00005 -0.00010 -0.00006 -0.00216 D83 0.00679 0.00000 -0.00000 -0.00002 -0.00002 0.00677 D84 3.13958 -0.00001 0.00004 -0.00013 -0.00009 3.13948 D85 0.00642 0.00000 -0.00002 0.00008 0.00005 0.00647 D86 3.13817 0.00001 -0.00003 0.00009 0.00005 3.13822 D87 -3.11605 -0.00001 0.00005 -0.00009 -0.00003 -3.11609 D88 0.01570 -0.00001 0.00004 -0.00008 -0.00004 0.01567 D89 3.13821 0.00000 0.00002 -0.00011 -0.00009 3.13812 D90 0.00046 -0.00000 0.00003 -0.00012 -0.00008 0.00037 D91 0.00642 -0.00000 0.00003 -0.00012 -0.00009 0.00634 D92 -3.13133 -0.00001 0.00005 -0.00013 -0.00008 -3.13141 D93 -3.14135 -0.00000 -0.00000 0.00008 0.00007 -3.14128 D94 0.00394 0.00000 -0.00005 0.00012 0.00007 0.00401 D95 -0.00360 0.00000 -0.00002 0.00009 0.00007 -0.00353 D96 -3.14150 0.00001 -0.00006 0.00013 0.00007 -3.14143 D97 -0.00009 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13283 0.00001 -0.00003 0.00009 0.00006 -3.13278 D99 3.13780 -0.00001 0.00004 -0.00006 -0.00002 3.13778 D100 0.00505 0.00000 0.00000 0.00006 0.00006 0.00511 D101 -3.12779 -0.00001 0.00007 -0.00011 -0.00005 -3.12784 D102 0.01425 -0.00000 -0.00006 0.00010 0.00004 0.01429 D103 0.00019 0.00001 -0.00013 0.00022 0.00008 0.00027 D104 -3.14096 0.00001 -0.00026 0.00042 0.00017 -3.14079 D105 -0.01194 0.00003 -0.00020 0.00036 0.00015 -0.01178 D106 3.12840 0.00000 0.00001 0.00001 0.00001 3.12840 D107 -3.13957 0.00001 -0.00002 0.00003 0.00002 -3.13955 D108 0.00076 -0.00001 0.00019 -0.00033 -0.00013 0.00063 D109 3.14065 0.00000 0.00004 -0.00003 0.00001 3.14067 D110 -0.00085 0.00000 0.00001 -0.00002 -0.00001 -0.00086 D111 -0.00138 -0.00000 0.00015 -0.00024 -0.00008 -0.00146 D112 3.14030 -0.00000 0.00012 -0.00023 -0.00010 3.14020 D113 -3.14096 -0.00000 0.00003 -0.00008 -0.00004 -3.14100 D114 0.00077 -0.00000 -0.00002 -0.00001 -0.00003 0.00075 D115 0.00054 -0.00000 0.00006 -0.00009 -0.00002 0.00052 D116 -3.14092 -0.00000 0.00001 -0.00002 -0.00000 -3.14092 D117 0.00040 -0.00000 -0.00001 -0.00001 -0.00003 0.00037 D118 -3.14051 -0.00000 -0.00000 -0.00001 -0.00001 -3.14052 D119 -3.14133 -0.00000 0.00003 -0.00008 -0.00004 -3.14137 D120 0.00095 -0.00000 0.00004 -0.00007 -0.00003 0.00092 D121 3.13928 -0.00001 0.00008 -0.00012 -0.00004 3.13924 D122 -0.00107 0.00001 -0.00012 0.00023 0.00010 -0.00097 D123 -0.00298 -0.00001 0.00007 -0.00013 -0.00006 -0.00304 D124 3.13985 0.00001 -0.00013 0.00022 0.00009 3.13994 Item Value Threshold Converged? Maximum Force 0.000740 0.000002 NO RMS Force 0.000117 0.000001 NO Maximum Displacement 0.004406 0.000006 NO RMS Displacement 0.000670 0.000004 NO Predicted change in Energy=-8.721084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980649 7.944926 6.684411 2 9 0 -1.992874 10.826399 2.799354 3 9 0 2.384900 9.355019 -0.042983 4 8 0 1.070790 8.409557 4.472567 5 7 0 1.119142 11.186990 5.103927 6 7 0 2.123677 10.904754 5.961297 7 7 0 2.710244 12.603316 4.586595 8 7 0 -0.495760 7.381669 6.484207 9 7 0 3.789018 4.265905 11.979345 10 6 0 3.050855 11.779341 5.611149 11 6 0 1.486313 12.196906 4.294116 12 6 0 -0.109283 10.423951 5.119103 13 6 0 -0.060957 9.186996 4.179461 14 6 0 -1.364687 8.341785 4.371845 15 6 0 -1.388335 7.122453 3.440582 16 6 0 -1.486761 7.885420 5.800255 17 6 0 -2.193456 7.250033 8.039970 18 6 0 -0.869431 7.023107 7.761935 19 6 0 2.999381 4.735460 11.265874 20 6 0 0.124093 6.440840 8.674596 21 6 0 -0.110509 6.374455 10.056488 22 6 0 0.825873 5.813479 10.909262 23 6 0 2.028379 5.311276 10.389757 24 6 0 2.278284 5.379021 9.011943 25 6 0 1.332045 5.939252 8.167984 26 6 0 0.066337 9.645913 2.730911 27 6 0 1.181187 9.284806 1.972398 28 6 0 1.298378 9.719221 0.660767 29 6 0 0.338773 10.512830 0.051408 30 6 0 -0.778165 10.880228 0.795428 31 6 0 -0.893197 10.446131 2.106322 32 1 0 4.004856 11.827098 6.119294 33 1 0 0.839372 12.601533 3.528351 34 1 0 0.881387 7.962710 5.322414 35 1 0 -2.220104 8.982577 4.141209 36 1 0 -2.743686 7.031358 8.943921 37 1 0 -1.025357 6.780325 10.475558 38 1 0 0.636558 5.769671 11.976355 39 1 0 3.208057 4.990555 8.610235 40 1 0 1.521051 5.984566 7.101326 41 1 0 1.950399 8.664578 2.415173 42 1 0 0.463774 10.833252 -0.976757 43 1 0 -1.561379 11.498761 0.371183 44 1 0 -0.934815 11.081937 4.843493 45 1 0 -0.256588 10.094781 6.149009 46 1 0 -0.510537 6.495978 3.615292 47 1 0 -2.285726 6.524749 3.619484 48 1 0 -1.390223 7.437143 2.394142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936826 0.000000 3 F 8.719823 5.422982 0.000000 4 O 4.639213 4.245798 4.796976 0.000000 5 N 5.460512 3.889180 5.607936 2.848700 0.000000 6 N 5.944545 5.191340 6.206552 3.090452 1.350493 7 N 7.647724 5.335820 5.664828 4.504268 2.192080 8 N 2.555781 5.261716 7.402467 2.749059 4.358159 9 N 9.348793 12.678431 13.130386 8.995018 10.114398 10 C 7.227286 5.852648 6.187895 4.070930 2.083187 11 C 6.614121 4.027076 5.262528 3.814252 1.345563 12 C 4.103717 3.015148 5.831869 2.422471 1.446197 13 C 4.042538 2.885245 4.882569 1.403985 2.499450 14 C 2.848999 3.006768 5.880200 2.438501 3.847148 15 C 3.705989 3.807342 5.599721 2.961238 5.057136 16 C 1.736944 4.232129 7.161907 2.928915 4.263328 17 C 1.714669 6.347809 9.525042 4.972540 5.923958 18 C 2.543236 6.352508 8.771843 4.062837 5.325162 19 C 8.188482 11.563049 12.231442 7.960368 9.117408 20 C 3.982780 7.631064 9.465721 4.735940 6.022104 21 C 4.698403 8.719467 10.821744 6.059479 7.014299 22 C 6.073059 9.942098 11.615712 6.944829 7.915968 23 C 6.764323 10.207902 11.194688 6.747552 7.955547 24 C 6.297432 9.301235 9.889976 5.590002 7.095682 25 C 4.982274 7.985079 8.955219 4.452726 6.080504 26 C 5.273295 2.374569 3.626960 2.360269 3.019027 27 C 6.428003 3.624227 2.348535 2.651244 3.664509 28 C 7.598848 4.078202 1.344781 4.036935 4.682749 29 C 7.849167 3.617473 2.352886 4.950380 5.156686 30 C 6.938808 2.343956 3.610287 4.800437 4.717736 31 C 5.618931 1.354321 4.068901 3.688359 3.685649 32 H 8.011735 6.927926 6.834405 4.795836 3.125389 33 H 6.799799 3.421133 5.067834 4.303227 2.135800 34 H 4.095202 4.777857 5.743393 0.978665 3.240409 35 H 2.850093 2.291699 6.233156 3.356805 4.115438 36 H 2.448702 7.260975 10.605010 6.036776 6.851005 37 H 4.421794 8.731032 11.353352 6.563850 7.271313 38 H 6.769091 10.802859 12.663961 7.966454 8.764160 39 H 7.123005 9.740282 9.726476 5.777351 7.419810 40 H 4.927691 7.368716 7.946531 3.604676 5.587160 41 H 6.561976 4.513365 2.589987 2.252025 3.779278 42 H 8.882566 4.504906 2.597658 5.994823 6.126120 43 H 7.382474 2.556222 4.510019 5.769995 5.448050 44 H 4.173159 2.315879 6.154706 3.361794 2.073065 45 H 3.511273 3.843195 6.772406 2.722567 2.043955 46 H 4.197666 4.649261 5.471805 2.626271 5.184350 47 H 3.448710 4.388914 6.575624 3.942899 5.960972 48 H 4.603662 3.466185 4.885630 3.364821 5.263193 6 7 8 9 10 6 N 0.000000 7 N 2.262516 0.000000 8 N 4.421200 6.414436 0.000000 9 N 9.113978 11.195041 7.633077 0.000000 10 C 1.321804 1.358183 5.716662 9.876767 0.000000 11 C 2.203493 1.322392 5.649037 11.281223 2.087278 12 C 2.434455 3.603183 3.356837 10.009056 3.473566 13 C 3.301251 4.417755 2.959749 9.993881 4.295737 14 C 4.611275 5.900155 2.477687 10.052241 5.731464 15 C 5.744043 6.939132 3.182379 10.386306 6.790021 16 C 4.709307 6.430114 1.305235 8.894711 5.982335 17 C 6.026234 8.039260 2.306490 7.759749 7.342792 18 C 5.221894 7.350890 1.378690 6.862206 6.528115 19 C 8.183250 10.324704 6.487123 1.163207 9.032985 20 C 5.593465 7.834286 2.463164 5.392902 6.815441 21 C 6.502752 8.756431 3.731500 4.832151 7.679066 22 C 7.217184 9.467252 4.877197 3.510028 8.283240 23 C 7.134938 9.344275 5.090297 2.592189 8.106566 24 C 6.313800 8.482967 4.253865 3.510958 7.288783 25 C 5.491117 7.689963 2.873420 4.833558 6.602905 26 C 4.031467 4.379503 4.419274 11.328565 4.664187 27 C 4.407248 4.492722 5.175954 11.494745 4.791542 28 C 5.493835 5.071833 6.526526 12.808286 5.641060 29 C 6.185974 5.528284 7.202883 13.899783 6.314282 30 C 5.925157 5.432400 6.684450 13.772743 6.217794 31 C 4.916573 4.877498 5.358616 12.553682 5.442132 32 H 2.101075 2.151209 6.336446 9.568617 1.081947 33 H 3.232293 2.149429 6.145457 12.231207 3.147174 34 H 3.256851 5.041961 1.893121 8.150793 4.399618 35 H 5.086838 6.133225 3.320529 10.944997 6.145374 36 H 6.898584 8.931872 3.350534 7.716072 8.199232 37 H 6.877927 9.085253 4.070991 5.635769 8.078870 38 H 8.047455 10.276547 5.834755 3.492754 9.080793 39 H 6.570427 8.625058 4.894454 3.494787 7.423399 40 H 5.086362 7.179548 2.529873 5.647348 6.175787 41 H 4.198024 4.561369 4.917986 10.686545 4.596413 42 H 7.134212 6.255448 8.276480 14.901272 7.140629 43 H 6.721744 6.102171 7.446815 14.686402 6.986320 44 H 3.261173 3.958161 4.071449 10.940443 4.118402 45 H 2.521300 4.187598 2.744183 9.183439 3.750495 46 H 5.646249 6.972549 3.002555 9.665236 6.676892 47 H 6.641638 7.927420 3.484957 10.577910 7.749617 48 H 6.090682 6.950541 4.187096 11.347132 6.994783 11 12 13 14 15 11 C 0.000000 12 C 2.523866 0.000000 13 C 3.386259 1.554131 0.000000 14 C 4.795436 2.543591 1.565601 0.000000 15 C 5.894251 3.918329 2.563243 1.534464 0.000000 16 C 5.449453 2.967415 2.520712 1.504502 2.481908 17 C 7.214130 4.790511 4.816939 3.915855 4.671067 18 C 6.659091 4.373571 4.262647 3.671090 4.353530 19 C 10.323176 8.933393 8.910617 8.920668 9.283587 20 C 7.360472 5.344264 5.270849 4.933936 5.490623 21 C 8.346000 6.385623 6.515542 6.144796 6.779569 22 C 9.216533 7.460356 7.580060 7.343617 7.899197 23 C 9.212089 7.647799 7.612773 7.544014 7.952693 24 C 8.328786 6.804851 6.582219 6.601494 6.893745 25 C 7.361310 5.611205 5.328847 5.239772 5.581108 26 C 3.311723 2.517866 1.524830 2.537960 2.997925 27 C 3.736817 3.586742 2.534485 3.623273 3.665212 28 C 4.401757 4.728099 3.809497 4.770886 4.657146 29 C 4.706753 5.088241 4.354129 5.126538 5.095494 30 C 4.370619 4.398836 3.851376 4.424755 4.635733 31 C 3.676101 3.113176 2.564361 3.127806 3.615556 32 H 3.132266 4.460419 5.221487 6.635735 7.641708 33 H 1.081042 2.858724 3.590766 4.869786 5.915294 34 H 4.399062 2.660915 1.921778 2.468224 3.065773 35 H 4.908444 2.736678 2.169140 1.093411 2.154711 36 H 8.136121 5.751434 5.877405 4.952043 5.668511 37 H 8.594071 6.542691 6.809036 6.309407 7.052638 38 H 10.052275 8.321087 8.541440 8.273411 8.876352 39 H 8.574660 7.260478 6.923029 7.078466 7.238586 40 H 6.817243 5.127898 4.614716 4.618878 4.812522 41 H 4.027796 3.827391 2.726020 3.862972 3.817952 42 H 5.539606 6.136402 5.438022 6.177234 6.059144 43 H 5.016496 5.080014 4.700904 5.100047 5.348198 44 H 2.721550 1.091059 2.189834 2.813482 4.225087 45 H 3.301101 1.091219 2.177491 2.731152 4.177459 46 H 6.078552 4.225095 2.786034 2.170011 1.092486 47 H 6.845200 4.710577 3.514360 2.171630 1.092962 48 H 5.877049 4.241137 2.831306 2.174934 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.432993 0.000000 18 C 2.229992 1.371801 0.000000 19 C 7.740846 6.610226 5.699002 0.000000 20 C 3.597707 2.535463 1.469379 4.229696 0.000000 21 C 4.721504 3.028473 2.502337 3.717571 1.403236 22 C 5.978559 4.406004 3.773980 2.452231 2.424832 23 C 6.328187 5.206166 4.270026 1.428982 2.800714 24 C 5.547300 4.943872 3.764791 2.452419 2.425243 25 C 4.164058 3.763468 2.487191 3.718339 1.402639 26 C 3.864236 6.247640 5.750302 10.274283 6.753015 27 C 4.871213 7.234911 6.545155 10.505764 7.356973 28 C 6.126514 8.528917 7.899052 11.840591 8.737745 29 C 6.579142 8.993061 8.549278 12.892676 9.538688 30 C 5.875311 8.225858 7.963537 12.714490 9.088647 31 C 4.533729 6.863956 6.610871 11.474376 7.760119 32 H 6.767308 7.940881 7.038130 8.819841 7.113485 33 H 5.728365 7.628322 7.208472 11.243220 8.059131 34 H 2.417112 4.165054 3.146344 7.087013 3.758551 35 H 2.119902 4.266469 4.332840 9.800096 5.701516 36 H 3.491692 1.080601 2.215849 6.606469 2.940306 37 H 4.826239 2.741746 2.728921 4.583076 2.163319 38 H 6.865062 5.069080 4.647628 2.675315 3.408035 39 H 6.190117 5.882753 4.634306 2.676011 3.408564 40 H 3.788530 4.034850 2.688750 4.592296 2.152871 41 H 4.886710 7.128170 6.263683 9.740289 6.889178 42 H 7.643441 10.059905 9.625974 13.910226 10.609301 43 H 6.522011 8.789852 8.667957 13.610182 9.867626 44 H 3.381976 5.146370 4.999567 9.848992 6.110517 45 H 2.552691 3.926802 3.523107 8.093575 4.458115 46 H 2.767241 4.793598 4.195392 8.599439 5.099249 47 H 2.691753 4.480540 4.406149 9.465790 5.600752 48 H 3.436841 5.705748 5.408867 10.260377 6.536809 21 22 23 24 25 21 C 0.000000 22 C 1.385182 0.000000 23 C 2.411692 1.402895 0.000000 24 C 2.790752 2.428595 1.401932 0.000000 25 C 2.415950 2.790455 2.411537 1.386179 0.000000 26 C 8.024824 9.063657 9.016463 7.908884 6.700979 27 C 8.688564 9.593952 9.346583 8.124898 7.042782 28 C 10.072339 10.977693 10.705893 9.462542 8.405214 29 C 10.836496 11.841207 11.695828 10.507563 9.369259 30 C 10.320610 11.425170 11.442948 10.349699 9.122544 31 C 8.966398 10.094970 10.174362 9.133537 7.874478 32 H 7.884735 8.319456 8.037366 7.275037 6.782903 33 H 9.071678 10.027747 10.081690 9.181771 8.133567 34 H 5.090960 5.986247 5.832980 4.715866 3.520617 35 H 6.800237 8.070174 8.400739 7.546202 6.172076 36 H 2.933078 4.252945 5.274630 5.287251 4.290263 37 H 1.085033 2.133059 3.389803 3.875547 3.404357 38 H 2.147035 1.084641 2.159765 3.411101 3.875067 39 H 3.875527 3.411383 2.158981 1.084783 2.148262 40 H 3.398085 3.874651 3.394772 2.142555 1.084221 41 H 8.239035 9.030109 8.651283 7.376975 6.395670 42 H 11.913991 12.907621 12.733336 11.524548 10.408238 43 H 11.052993 12.209525 12.310286 11.263079 10.003507 44 H 7.072141 8.224976 8.534758 7.760363 6.529786 45 H 5.397273 6.493171 6.788736 6.071273 4.885533 46 H 6.454750 7.446730 7.330960 6.176484 4.942879 47 H 6.796262 7.957941 8.119151 7.156919 5.841227 48 H 7.840824 8.947326 8.951871 7.841498 6.556803 26 27 28 29 30 26 C 0.000000 27 C 1.395934 0.000000 28 C 2.410145 1.386660 0.000000 29 C 2.829400 2.430619 1.386353 0.000000 30 C 2.445978 2.787416 2.382877 1.391437 0.000000 31 C 1.396841 2.381109 2.724157 2.396846 1.385682 32 H 5.634771 5.624331 6.446990 7.210181 7.219238 33 H 3.157402 3.679471 4.091632 4.086859 3.612227 34 H 3.195836 3.613921 4.999017 5.880565 5.635567 35 H 2.767086 4.045227 5.003583 5.061225 4.107860 36 H 7.302987 8.311726 9.600705 10.034888 9.223611 37 H 8.329643 9.134823 10.505569 11.155956 10.515475 38 H 10.041346 10.617530 12.003312 12.837079 12.374665 39 H 8.130758 8.161475 9.444639 10.582147 10.566429 40 H 5.884062 6.108437 7.448359 8.461933 8.307722 41 H 2.147650 1.082784 2.148336 3.405989 3.870108 42 H 3.913379 3.407327 2.149212 1.084167 2.164546 43 H 3.413329 3.871324 3.380655 2.164461 1.084431 44 H 2.743625 3.993787 4.933493 4.990991 4.056113 45 H 3.462537 4.490806 5.716623 6.140844 5.435973 46 H 3.322199 3.652204 4.731881 5.436700 5.219666 47 H 4.007920 4.727610 5.639545 5.960198 5.405389 48 H 2.667141 3.194351 3.929510 4.235291 3.845171 31 32 33 34 35 31 C 0.000000 32 H 6.480890 0.000000 33 H 3.109617 4.163295 0.000000 34 H 4.433934 5.032353 4.973842 0.000000 35 H 2.836095 7.124202 4.778371 3.471977 0.000000 36 H 7.863697 8.747597 8.555322 5.208059 5.210320 37 H 9.137818 8.351646 9.253505 5.620374 6.811851 38 H 11.028462 9.074305 10.866657 7.010299 8.937158 39 H 9.427857 7.319699 9.453211 5.005684 8.085381 40 H 7.119285 6.424084 7.550834 2.736193 5.634413 41 H 3.369771 5.286098 4.239476 3.176075 4.524756 42 H 3.390665 7.992554 4.854265 6.934981 6.068095 43 H 2.136634 8.008218 4.116724 6.556328 4.580195 44 H 2.810354 5.155898 2.680766 3.641090 2.559782 45 H 4.107559 4.600186 3.788507 2.554207 3.020539 46 H 4.245837 7.421566 6.253608 2.646321 3.063068 47 H 4.427870 8.598568 6.833875 3.872764 2.513448 48 H 3.063313 7.890205 5.738332 3.743154 2.475745 36 37 38 39 40 36 H 0.000000 37 H 2.315510 0.000000 38 H 4.713126 2.456781 0.000000 39 H 6.300751 4.960292 4.307016 0.000000 40 H 4.762237 4.301495 4.959275 2.472014 0.000000 41 H 8.205265 8.796325 10.075855 7.311562 5.415426 42 H 11.097839 12.239250 13.908731 11.557622 9.480666 43 H 9.738961 11.164647 13.127582 11.531966 9.230522 44 H 6.040919 7.087469 9.031450 8.273855 6.091985 45 H 4.835467 5.504148 7.311788 6.641876 4.578294 46 H 5.802402 6.885429 8.470579 6.406535 4.067103 47 H 5.368054 6.975643 8.885222 7.579116 5.187155 48 H 6.700457 8.116269 9.935145 8.109857 5.722157 41 42 43 44 45 41 H 0.000000 42 H 4.291665 0.000000 43 H 4.954096 2.522120 0.000000 44 H 4.479378 5.991094 4.535183 0.000000 45 H 4.567034 7.200056 6.087439 1.771677 0.000000 46 H 3.492753 6.391256 6.054449 4.766499 4.408582 47 H 4.896324 6.873746 5.984725 4.908271 4.822968 48 H 3.559044 5.131649 4.540749 4.414889 4.737847 46 47 48 46 H 0.000000 47 H 1.775427 0.000000 48 H 1.775062 1.770833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292823 0.0726477 0.0656534 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0443552543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000451 0.000084 -0.000153 Rot= 1.000000 -0.000004 -0.000000 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3134 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2949 929. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.21002684 A.U. after 7 cycles NFock= 7 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 -0.000038554 -0.000011648 -0.000004370 2 9 -0.000044391 0.000077733 -0.000044309 3 9 0.000059362 -0.000025168 -0.000034345 4 8 0.000053148 0.000043314 0.000056340 5 7 -0.000009554 0.000042957 0.000014720 6 7 0.000011892 0.000037898 0.000002725 7 7 0.000069970 0.000052605 0.000048750 8 7 -0.000245195 -0.000200842 0.000125437 9 7 0.000035000 0.000013407 0.000007282 10 6 0.000034960 -0.000012788 -0.000025751 11 6 -0.000046805 -0.000007420 -0.000033407 12 6 -0.000028954 0.000016574 0.000026979 13 6 0.000000597 0.000041487 -0.000094403 14 6 -0.000038332 -0.000059948 0.000115362 15 6 -0.000039703 -0.000009187 -0.000002957 16 6 0.000028142 -0.000054391 0.000014117 17 6 -0.000028222 0.000016181 0.000025111 18 6 -0.000010939 -0.000001375 -0.000038400 19 6 -0.000045632 -0.000053583 -0.000001268 20 6 -0.000007906 -0.000001118 0.000002962 21 6 0.000000911 -0.000006327 -0.000007760 22 6 0.000016217 -0.000008217 0.000010345 23 6 0.000010697 0.000023938 -0.000008452 24 6 0.000007618 -0.000005278 0.000009643 25 6 -0.000008247 -0.000007555 -0.000010995 26 6 -0.000019359 0.000047689 -0.000036211 27 6 -0.000001560 -0.000005168 0.000006384 28 6 -0.000060317 0.000022428 0.000037565 29 6 0.000000630 0.000002469 -0.000007213 30 6 -0.000000000 0.000009534 0.000010670 31 6 0.000051488 -0.000118533 -0.000004739 32 1 0.000003512 -0.000000190 -0.000002612 33 1 0.000006387 0.000033604 0.000018966 34 1 0.000281951 0.000082535 -0.000132670 35 1 0.000003390 -0.000051827 0.000012476 36 1 -0.000000758 0.000013963 0.000002068 37 1 0.000004122 -0.000010014 0.000005798 38 1 0.000001095 -0.000001477 -0.000002570 39 1 -0.000004815 -0.000000563 -0.000000747 40 1 -0.000011937 -0.000003851 0.000017313 41 1 -0.000002208 0.000005320 -0.000016613 42 1 0.000000618 0.000002067 -0.000000873 43 1 0.000000557 0.000001332 0.000006900 44 1 0.000031316 0.000047195 -0.000028596 45 1 0.000018157 0.000050699 -0.000034575 46 1 -0.000027932 -0.000021917 -0.000026226 47 1 -0.000009705 0.000004536 0.000009202 48 1 -0.000000712 -0.000011081 0.000012947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281951 RMS 0.000049639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752638 RMS 0.000114047 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= -7.70D-07 DEPred=-8.72D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 4.62D-03 DXMaxT set to 7.59D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00311 0.00432 0.00647 0.00809 Eigenvalues --- 0.00844 0.01163 0.01260 0.01508 0.01577 Eigenvalues --- 0.01791 0.01795 0.02009 0.02063 0.02068 Eigenvalues --- 0.02124 0.02135 0.02141 0.02169 0.02173 Eigenvalues --- 0.02174 0.02199 0.02202 0.02204 0.02210 Eigenvalues --- 0.02228 0.02235 0.02243 0.02252 0.02260 Eigenvalues --- 0.02263 0.02345 0.02472 0.02493 0.02861 Eigenvalues --- 0.03056 0.04138 0.04506 0.05009 0.05377 Eigenvalues --- 0.05546 0.05605 0.05674 0.05900 0.06165 Eigenvalues --- 0.06917 0.07478 0.08553 0.09602 0.12717 Eigenvalues --- 0.15407 0.15728 0.15882 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16031 0.16267 0.17244 Eigenvalues --- 0.18653 0.19164 0.20780 0.21812 0.22030 Eigenvalues --- 0.22365 0.22879 0.23236 0.23387 0.23604 Eigenvalues --- 0.23887 0.24118 0.24589 0.24947 0.24985 Eigenvalues --- 0.24992 0.25007 0.25138 0.25646 0.25845 Eigenvalues --- 0.26975 0.27760 0.29011 0.29461 0.30180 Eigenvalues --- 0.30682 0.31995 0.33312 0.34396 0.34453 Eigenvalues --- 0.34522 0.34587 0.34625 0.34771 0.35325 Eigenvalues --- 0.35414 0.35439 0.35451 0.35482 0.35491 Eigenvalues --- 0.35656 0.35776 0.35846 0.35914 0.36011 Eigenvalues --- 0.38484 0.38720 0.40902 0.41613 0.42335 Eigenvalues --- 0.42872 0.43010 0.45378 0.45732 0.46177 Eigenvalues --- 0.46626 0.46756 0.46893 0.47333 0.47582 Eigenvalues --- 0.47628 0.47992 0.48967 0.50681 0.52053 Eigenvalues --- 0.52700 0.53741 0.54280 0.56535 0.59321 Eigenvalues --- 0.63095 0.63560 1.25785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.75350083D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.08721 2.37983 0.64084 -0.78937 -0.72157 RFO-DIIS coefs: -0.46160 0.19066 0.02403 -0.14738 -0.20265 Iteration 1 RMS(Cart)= 0.02450633 RMS(Int)= 0.00005728 Iteration 2 RMS(Cart)= 0.00014695 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28235 0.00007 -0.00126 0.00079 -0.00047 3.28188 R2 3.24025 -0.00003 0.00037 -0.00047 -0.00010 3.24015 R3 2.55930 0.00003 0.00041 -0.00033 0.00008 2.55938 R4 2.54127 0.00007 -0.00068 0.00097 0.00029 2.54155 R5 2.65315 0.00018 -0.00133 0.00201 0.00068 2.65382 R6 1.84941 -0.00021 0.00086 -0.00091 -0.00005 1.84936 R7 2.55206 0.00003 -0.00020 0.00027 0.00007 2.55213 R8 2.54274 0.00006 0.00025 -0.00035 -0.00010 2.54264 R9 2.73292 0.00013 -0.00100 0.00114 0.00014 2.73306 R10 2.49785 0.00002 0.00017 -0.00004 0.00013 2.49798 R11 2.56659 -0.00002 -0.00029 0.00010 -0.00020 2.56640 R12 2.49896 0.00009 -0.00045 0.00079 0.00035 2.49931 R13 2.46654 -0.00001 0.00050 -0.00045 0.00005 2.46659 R14 2.60535 0.00003 -0.00010 -0.00015 -0.00026 2.60509 R15 2.19814 0.00002 -0.00025 0.00018 -0.00007 2.19807 R16 2.04458 0.00000 0.00002 0.00004 0.00006 2.04464 R17 2.04287 -0.00000 0.00011 -0.00002 0.00009 2.04296 R18 2.93688 0.00020 -0.00035 0.00043 0.00007 2.93695 R19 2.06180 0.00001 0.00024 -0.00009 0.00015 2.06195 R20 2.06210 -0.00005 0.00020 0.00002 0.00022 2.06233 R21 2.95856 0.00061 -0.00028 0.00110 0.00082 2.95937 R22 2.88151 0.00008 -0.00016 0.00076 0.00060 2.88211 R23 2.89972 0.00004 -0.00006 0.00033 0.00027 2.89998 R24 2.84310 0.00026 0.00065 -0.00084 -0.00019 2.84291 R25 2.06625 -0.00004 0.00023 -0.00012 0.00010 2.06635 R26 2.06450 -0.00001 -0.00001 0.00002 0.00001 2.06451 R27 2.06540 0.00001 0.00004 0.00009 0.00013 2.06553 R28 2.06497 -0.00002 0.00012 -0.00031 -0.00019 2.06478 R29 2.59233 -0.00001 -0.00016 0.00033 0.00017 2.59250 R30 2.04204 -0.00000 -0.00002 -0.00001 -0.00003 2.04201 R31 2.77672 0.00004 -0.00013 0.00011 -0.00002 2.77671 R32 2.70039 0.00001 0.00031 -0.00004 0.00027 2.70066 R33 2.65173 0.00002 -0.00021 0.00002 -0.00020 2.65154 R34 2.65060 -0.00001 -0.00027 -0.00014 -0.00042 2.65019 R35 2.61761 0.00003 -0.00022 0.00039 0.00017 2.61779 R36 2.05041 -0.00000 0.00011 -0.00009 0.00002 2.05044 R37 2.65109 -0.00000 -0.00012 -0.00018 -0.00030 2.65079 R38 2.04967 -0.00000 0.00009 -0.00011 -0.00003 2.04965 R39 2.64927 -0.00001 -0.00021 0.00001 -0.00020 2.64907 R40 2.61950 0.00001 -0.00007 0.00024 0.00017 2.61967 R41 2.04994 -0.00000 0.00008 -0.00015 -0.00007 2.04987 R42 2.04888 -0.00002 0.00005 -0.00007 -0.00002 2.04886 R43 2.63793 0.00002 -0.00033 0.00031 -0.00002 2.63791 R44 2.63965 0.00002 0.00017 -0.00005 0.00012 2.63977 R45 2.62041 -0.00001 0.00021 -0.00027 -0.00006 2.62035 R46 2.04616 -0.00001 0.00001 -0.00012 -0.00011 2.04605 R47 2.61983 -0.00002 -0.00008 -0.00017 -0.00025 2.61958 R48 2.62944 -0.00001 0.00020 -0.00010 0.00010 2.62954 R49 2.04878 0.00000 -0.00006 0.00001 -0.00005 2.04873 R50 2.61856 0.00000 -0.00026 0.00020 -0.00006 2.61850 R51 2.04928 -0.00000 0.00007 -0.00006 0.00002 2.04929 A1 1.56448 0.00008 0.00066 -0.00072 -0.00006 1.56442 A2 1.85262 0.00041 -0.00274 0.00666 0.00391 1.85654 A3 1.91343 -0.00005 -0.00034 0.00001 -0.00033 1.91309 A4 2.11168 0.00001 0.00159 -0.00033 0.00126 2.11294 A5 2.25765 0.00004 -0.00112 0.00027 -0.00085 2.25680 A6 1.78780 0.00005 0.00051 0.00007 0.00057 1.78837 A7 1.78494 -0.00000 0.00058 -0.00023 0.00034 1.78528 A8 1.96084 0.00008 0.00070 -0.00080 -0.00010 1.96073 A9 2.01012 -0.00000 -0.00066 0.00010 -0.00056 2.00956 A10 2.12151 0.00000 0.00025 0.00005 0.00030 2.12181 A11 2.15153 -0.00000 0.00040 -0.00014 0.00025 2.15179 A12 1.92849 0.00001 -0.00009 0.00006 -0.00002 1.92847 A13 2.14593 0.00002 0.00016 0.00008 0.00024 2.14616 A14 2.20871 -0.00003 -0.00003 -0.00018 -0.00021 2.20850 A15 1.96837 0.00017 0.00003 0.00091 0.00094 1.96931 A16 1.89849 -0.00010 -0.00037 -0.00144 -0.00181 1.89667 A17 1.85847 -0.00006 0.00083 -0.00019 0.00064 1.85912 A18 1.92921 -0.00001 -0.00098 0.00065 -0.00032 1.92889 A19 1.91213 -0.00003 0.00031 -0.00005 0.00025 1.91239 A20 1.89462 0.00003 0.00026 0.00005 0.00031 1.89493 A21 1.91726 -0.00009 0.00075 -0.00099 -0.00025 1.91701 A22 1.92481 0.00032 0.00058 0.00170 0.00229 1.92710 A23 1.87306 -0.00014 -0.00036 0.00008 -0.00028 1.87278 A24 1.90657 0.00003 0.00050 -0.00106 -0.00056 1.90600 A25 1.91497 0.00007 -0.00046 -0.00001 -0.00047 1.91450 A26 1.92701 -0.00019 -0.00101 0.00029 -0.00073 1.92629 A27 1.94685 -0.00009 -0.00082 0.00255 0.00172 1.94856 A28 1.92623 0.00075 0.00110 0.00222 0.00333 1.92955 A29 1.88512 -0.00026 -0.00081 -0.00142 -0.00222 1.88290 A30 1.91125 -0.00041 -0.00024 -0.00126 -0.00152 1.90973 A31 1.90247 0.00014 0.00008 -0.00052 -0.00044 1.90203 A32 1.89078 -0.00014 0.00073 -0.00173 -0.00099 1.88979 A33 1.92435 0.00006 -0.00118 0.00160 0.00043 1.92478 A34 1.92609 -0.00003 0.00076 -0.00095 -0.00019 1.92590 A35 1.93090 0.00001 0.00014 0.00008 0.00022 1.93112 A36 1.89646 -0.00002 0.00022 -0.00054 -0.00032 1.89614 A37 1.89618 -0.00002 -0.00035 0.00022 -0.00013 1.89605 A38 1.88896 0.00000 0.00042 -0.00044 -0.00002 1.88894 A39 1.98176 -0.00012 -0.00070 0.00092 0.00021 1.98197 A40 2.14442 -0.00037 0.00223 -0.00238 -0.00016 2.14426 A41 2.15672 0.00049 -0.00154 0.00138 -0.00017 2.15655 A42 1.92827 -0.00004 -0.00035 0.00038 0.00003 1.92831 A43 2.10549 0.00002 0.00004 -0.00040 -0.00037 2.10512 A44 2.24917 0.00003 0.00031 -0.00003 0.00027 2.24944 A45 1.98932 0.00000 -0.00032 0.00027 -0.00005 1.98926 A46 2.08913 -0.00000 0.00021 -0.00036 -0.00015 2.08898 A47 2.20467 -0.00000 0.00012 0.00007 0.00019 2.20486 A48 2.11458 0.00006 -0.00035 0.00066 0.00031 2.11489 A49 2.09401 -0.00004 0.00040 -0.00047 -0.00007 2.09394 A50 2.07459 -0.00002 -0.00005 -0.00018 -0.00024 2.07436 A51 2.10879 0.00000 0.00006 0.00007 0.00013 2.10893 A52 2.09858 0.00001 -0.00019 0.00007 -0.00013 2.09845 A53 2.07565 -0.00001 0.00012 -0.00012 -0.00000 2.07565 A54 2.09029 0.00001 0.00023 -0.00006 0.00017 2.09045 A55 2.09908 -0.00000 0.00026 -0.00013 0.00013 2.09920 A56 2.09378 -0.00000 -0.00049 0.00019 -0.00029 2.09349 A57 2.09400 0.00001 0.00021 0.00000 0.00021 2.09421 A58 2.09544 -0.00000 0.00028 -0.00011 0.00018 2.09562 A59 2.09374 -0.00001 -0.00049 0.00010 -0.00039 2.09335 A60 2.09003 0.00000 0.00044 -0.00017 0.00026 2.09029 A61 2.09373 -0.00000 -0.00049 0.00022 -0.00027 2.09345 A62 2.09943 -0.00000 0.00006 -0.00005 0.00001 2.09944 A63 2.10889 0.00002 -0.00018 0.00024 0.00006 2.10895 A64 2.08348 -0.00002 0.00025 -0.00043 -0.00018 2.08329 A65 2.09078 -0.00000 -0.00007 0.00018 0.00012 2.09090 A66 2.10019 -0.00011 -0.00024 -0.00003 -0.00027 2.09992 A67 2.14105 0.00016 -0.00014 0.00057 0.00043 2.14148 A68 2.04187 -0.00004 0.00038 -0.00055 -0.00017 2.04170 A69 2.09489 0.00004 -0.00019 0.00027 0.00008 2.09497 A70 2.08672 -0.00000 -0.00062 0.00067 0.00005 2.08676 A71 2.10158 -0.00003 0.00081 -0.00094 -0.00013 2.10145 A72 2.06968 -0.00001 0.00030 -0.00040 -0.00010 2.06958 A73 2.07632 0.00001 -0.00018 0.00010 -0.00008 2.07623 A74 2.13719 -0.00000 -0.00012 0.00030 0.00018 2.13738 A75 2.06207 -0.00002 0.00021 -0.00046 -0.00026 2.06181 A76 2.10159 0.00001 -0.00031 0.00053 0.00022 2.10180 A77 2.11953 0.00001 0.00010 -0.00006 0.00004 2.11957 A78 2.08263 0.00003 -0.00009 0.00029 0.00020 2.08282 A79 2.11902 -0.00001 0.00018 -0.00026 -0.00008 2.11893 A80 2.08154 -0.00002 -0.00009 -0.00002 -0.00011 2.08143 A81 2.08267 0.00011 -0.00014 0.00051 0.00037 2.08304 A82 2.05279 -0.00011 0.00034 -0.00066 -0.00032 2.05246 A83 2.14772 0.00000 -0.00019 0.00015 -0.00005 2.14768 A84 3.14113 0.00003 -0.00572 0.00690 0.00118 3.14230 A85 3.14271 -0.00005 -0.00339 0.00206 -0.00133 3.14138 D1 0.00111 0.00003 0.00149 0.00001 0.00150 0.00261 D2 3.11787 -0.00007 0.00054 -0.00377 -0.00323 3.11464 D3 0.00711 -0.00004 -0.00049 -0.00193 -0.00242 0.00469 D4 -3.11218 0.00000 -0.00024 0.00025 0.00001 -3.11217 D5 1.27649 0.00001 0.00096 0.00245 0.00341 1.27989 D6 -0.82589 -0.00017 -0.00051 0.00331 0.00280 -0.82309 D7 -2.92571 -0.00004 0.00060 0.00193 0.00254 -2.92317 D8 0.00198 -0.00001 -0.00060 -0.00032 -0.00092 0.00105 D9 3.11479 -0.00000 0.00341 -0.00178 0.00164 3.11643 D10 -0.00262 0.00000 0.00060 0.00020 0.00079 -0.00182 D11 -3.13346 0.00003 -0.00231 0.00284 0.00053 -3.13293 D12 -3.11230 -0.00001 -0.00392 0.00183 -0.00209 -3.11439 D13 0.04004 0.00001 -0.00683 0.00447 -0.00235 0.03769 D14 -1.56449 0.00002 0.00268 0.00163 0.00431 -1.56018 D15 2.57198 -0.00001 0.00418 0.00121 0.00539 2.57737 D16 0.53322 0.00004 0.00362 0.00198 0.00560 0.53883 D17 1.54204 0.00003 0.00761 -0.00015 0.00745 1.54949 D18 -0.60468 0.00001 0.00910 -0.00057 0.00853 -0.59614 D19 -2.64343 0.00006 0.00855 0.00019 0.00874 -2.63469 D20 -0.00078 0.00002 0.00043 0.00036 0.00079 0.00002 D21 3.13345 0.00000 0.00001 0.00043 0.00043 3.13388 D22 -0.00072 -0.00002 -0.00009 -0.00025 -0.00034 -0.00106 D23 -3.13480 -0.00000 0.00034 -0.00032 0.00002 -3.13478 D24 0.00197 0.00001 -0.00031 0.00002 -0.00028 0.00169 D25 3.13234 -0.00001 0.00273 -0.00274 -0.00001 3.13233 D26 -0.00907 -0.00001 -0.00206 0.00193 -0.00013 -0.00920 D27 -3.12563 0.00011 -0.00115 0.00580 0.00463 -3.12099 D28 0.01488 -0.00002 0.00169 -0.00350 -0.00182 0.01307 D29 -3.13884 -0.00005 0.00240 -0.00487 -0.00247 -3.14132 D30 0.92513 -0.00016 0.00190 0.00468 0.00658 0.93171 D31 3.03852 0.00020 0.00340 0.00550 0.00889 3.04741 D32 -1.13000 0.00003 0.00217 0.00518 0.00735 -1.12264 D33 3.05461 -0.00018 0.00072 0.00394 0.00467 3.05928 D34 -1.11518 0.00017 0.00222 0.00476 0.00698 -1.10820 D35 0.99949 0.00000 0.00100 0.00444 0.00544 1.00493 D36 -1.14148 -0.00018 0.00063 0.00437 0.00501 -1.13647 D37 0.97191 0.00018 0.00213 0.00519 0.00732 0.97923 D38 3.08658 0.00001 0.00091 0.00487 0.00578 3.09236 D39 -1.05777 0.00005 -0.00272 0.00168 -0.00104 -1.05882 D40 1.07103 -0.00001 -0.00283 0.00336 0.00053 1.07156 D41 3.13507 0.00010 -0.00180 0.00169 -0.00011 3.13497 D42 3.11662 -0.00006 -0.00432 0.00251 -0.00181 3.11481 D43 -1.03776 -0.00012 -0.00444 0.00419 -0.00024 -1.03800 D44 1.02628 -0.00001 -0.00340 0.00252 -0.00088 1.02541 D45 1.00928 -0.00005 -0.00342 0.00301 -0.00042 1.00887 D46 3.13809 -0.00011 -0.00354 0.00469 0.00115 3.13924 D47 -1.08105 -0.00000 -0.00251 0.00303 0.00052 -1.08054 D48 -0.01261 0.00012 -0.00185 0.00720 0.00535 -0.00726 D49 -3.13993 0.00011 -0.00167 0.00767 0.00600 -3.13392 D50 2.06985 -0.00003 -0.00143 0.00605 0.00462 2.07447 D51 -1.05747 -0.00004 -0.00124 0.00652 0.00528 -1.05219 D52 -2.11103 -0.00007 -0.00175 0.00492 0.00316 -2.10786 D53 1.04484 -0.00008 -0.00157 0.00539 0.00382 1.04866 D54 1.00605 0.00031 -0.00093 0.00193 0.00099 1.00704 D55 3.10124 0.00031 -0.00093 0.00167 0.00074 3.10198 D56 -1.09189 0.00029 0.00018 0.00056 0.00073 -1.09116 D57 -1.13138 -0.00030 -0.00161 -0.00172 -0.00333 -1.13470 D58 0.96382 -0.00031 -0.00160 -0.00198 -0.00358 0.96024 D59 3.05387 -0.00032 -0.00049 -0.00309 -0.00358 3.05029 D60 3.08611 0.00002 -0.00239 0.00141 -0.00098 3.08513 D61 -1.10188 0.00002 -0.00239 0.00115 -0.00124 -1.10311 D62 0.98818 0.00000 -0.00128 0.00004 -0.00124 0.98693 D63 2.38279 -0.00007 -0.00196 -0.00864 -0.01060 2.37219 D64 -0.78613 -0.00020 -0.00299 -0.01280 -0.01579 -0.80192 D65 -1.75073 0.00004 -0.00243 -0.00481 -0.00725 -1.75797 D66 1.36354 -0.00009 -0.00346 -0.00898 -0.01244 1.35110 D67 0.32222 -0.00011 -0.00206 -0.00717 -0.00922 0.31300 D68 -2.84670 -0.00024 -0.00308 -0.01133 -0.01442 -2.86111 D69 -0.01375 0.00005 -0.00053 0.00343 0.00290 -0.01085 D70 3.14092 0.00008 -0.00129 0.00490 0.00361 -3.13865 D71 3.10319 -0.00000 -0.00082 0.00101 0.00020 3.10339 D72 -0.02532 0.00003 -0.00158 0.00249 0.00091 -0.02441 D73 2.85947 0.00002 0.00021 0.00135 0.00157 2.86104 D74 -0.28207 -0.00000 0.00071 -0.00020 0.00051 -0.28156 D75 -0.29588 -0.00001 0.00101 -0.00020 0.00082 -0.29506 D76 2.84576 -0.00003 0.00151 -0.00175 -0.00024 2.84552 D77 3.13166 -0.00002 0.00069 -0.00158 -0.00089 3.13077 D78 -0.02923 -0.00001 0.00009 -0.00071 -0.00062 -0.02985 D79 -0.00999 0.00000 0.00020 -0.00004 0.00016 -0.00983 D80 3.11232 0.00001 -0.00040 0.00083 0.00042 3.11274 D81 -3.13487 0.00002 -0.00071 0.00165 0.00094 -3.13393 D82 -0.00216 0.00001 -0.00060 0.00131 0.00070 -0.00145 D83 0.00677 -0.00000 -0.00023 0.00013 -0.00010 0.00668 D84 3.13948 -0.00001 -0.00012 -0.00021 -0.00033 3.13915 D85 0.00647 -0.00000 -0.00013 -0.00002 -0.00016 0.00631 D86 3.13822 0.00000 -0.00019 0.00029 0.00009 3.13831 D87 -3.11609 -0.00001 0.00047 -0.00088 -0.00042 -3.11650 D88 0.01567 -0.00000 0.00041 -0.00057 -0.00017 0.01550 D89 3.13812 0.00001 0.00016 0.00013 0.00029 3.13841 D90 0.00037 0.00000 0.00009 0.00001 0.00009 0.00047 D91 0.00634 0.00000 0.00022 -0.00018 0.00004 0.00638 D92 -3.13141 -0.00000 0.00014 -0.00030 -0.00016 -3.13157 D93 -3.14128 -0.00001 -0.00019 -0.00004 -0.00023 -3.14151 D94 0.00401 -0.00000 -0.00029 0.00021 -0.00009 0.00392 D95 -0.00353 -0.00000 -0.00011 0.00008 -0.00003 -0.00356 D96 -3.14143 0.00000 -0.00021 0.00032 0.00011 -3.14132 D97 -0.00011 0.00000 0.00018 -0.00015 0.00003 -0.00007 D98 -3.13278 0.00001 0.00007 0.00020 0.00027 -3.13251 D99 3.13778 -0.00001 0.00028 -0.00039 -0.00011 3.13767 D100 0.00511 0.00000 0.00018 -0.00005 0.00013 0.00524 D101 -3.12784 -0.00001 -0.00001 -0.00022 -0.00023 -3.12807 D102 0.01429 -0.00001 -0.00079 0.00084 0.00005 0.01434 D103 0.00027 0.00000 -0.00019 -0.00066 -0.00085 -0.00058 D104 -3.14079 0.00001 -0.00097 0.00040 -0.00057 -3.14136 D105 -0.01178 0.00002 -0.00051 0.00109 0.00058 -0.01120 D106 3.12840 0.00000 0.00015 0.00007 0.00022 3.12862 D107 -3.13955 0.00001 -0.00033 0.00155 0.00122 -3.13833 D108 0.00063 -0.00001 0.00034 0.00053 0.00086 0.00150 D109 3.14067 0.00000 -0.00004 0.00043 0.00039 3.14106 D110 -0.00086 0.00000 0.00020 0.00002 0.00022 -0.00064 D111 -0.00146 -0.00000 0.00075 -0.00064 0.00011 -0.00136 D112 3.14020 -0.00000 0.00099 -0.00105 -0.00006 3.14014 D113 -3.14100 -0.00000 -0.00008 0.00036 0.00028 -3.14072 D114 0.00075 -0.00000 0.00024 -0.00040 -0.00016 0.00058 D115 0.00052 -0.00000 -0.00032 0.00077 0.00045 0.00097 D116 -3.14092 -0.00000 0.00000 0.00000 0.00001 -3.14091 D117 0.00037 -0.00000 0.00045 -0.00089 -0.00045 -0.00007 D118 -3.14052 -0.00000 0.00049 -0.00100 -0.00052 -3.14104 D119 -3.14137 -0.00000 0.00012 -0.00012 -0.00000 -3.14138 D120 0.00092 -0.00000 0.00016 -0.00023 -0.00007 0.00085 D121 3.13924 -0.00001 0.00018 -0.00074 -0.00056 3.13867 D122 -0.00097 0.00001 -0.00047 0.00026 -0.00021 -0.00118 D123 -0.00304 -0.00001 0.00014 -0.00064 -0.00049 -0.00354 D124 3.13994 0.00001 -0.00051 0.00037 -0.00014 3.13979 Item Value Threshold Converged? Maximum Force 0.000753 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.122780 0.000006 NO RMS Displacement 0.024543 0.000004 NO Predicted change in Energy=-1.359284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968844 7.965326 6.694262 2 9 0 -1.987779 10.826113 2.797362 3 9 0 2.386254 9.343769 -0.045199 4 8 0 1.086350 8.426411 4.479532 5 7 0 1.113320 11.213591 5.088065 6 7 0 2.128966 10.945794 5.936994 7 7 0 2.681465 12.650028 4.555925 8 7 0 -0.488879 7.380991 6.493681 9 7 0 3.766890 4.208537 11.978857 10 6 0 3.042084 11.831590 5.577930 11 6 0 1.460130 12.227667 4.274575 12 6 0 -0.106415 10.436924 5.115176 13 6 0 -0.051208 9.194631 4.182920 14 6 0 -1.351332 8.344232 4.380299 15 6 0 -1.372497 7.119621 3.455695 16 6 0 -1.475716 7.893572 5.810215 17 6 0 -2.186956 7.265296 8.050179 18 6 0 -0.865403 7.025032 7.771152 19 6 0 2.980750 4.687704 11.267978 20 6 0 0.122583 6.430931 8.682182 21 6 0 -0.111877 6.363528 10.063944 22 6 0 0.818911 5.790391 10.914902 23 6 0 2.015572 5.276465 10.393793 24 6 0 2.265206 5.345041 9.016077 25 6 0 1.324622 5.917574 8.173904 26 6 0 0.072348 9.646383 2.731462 27 6 0 1.186390 9.283087 1.972823 28 6 0 1.300436 9.710458 0.658636 29 6 0 0.338702 10.499179 0.046596 30 6 0 -0.777132 10.869382 0.790983 31 6 0 -0.889184 10.442395 2.104434 32 1 0 3.999913 11.892070 6.077513 33 1 0 0.801410 12.623525 3.514220 34 1 0 0.903105 7.979410 5.330615 35 1 0 -2.208296 8.981663 4.145862 36 1 0 -2.739098 7.051657 8.954150 37 1 0 -1.022247 6.777907 10.484463 38 1 0 0.629733 5.745805 11.981971 39 1 0 3.190448 4.947420 8.612969 40 1 0 1.513380 5.963287 7.107230 41 1 0 1.957387 8.666456 2.417371 42 1 0 0.461235 10.814143 -0.983525 43 1 0 -1.561845 11.484811 0.364977 44 1 0 -0.939580 11.085283 4.839414 45 1 0 -0.245151 10.113010 6.148060 46 1 0 -0.492997 6.496186 3.632748 47 1 0 -2.268101 6.520452 3.639013 48 1 0 -1.376413 7.428285 2.407572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932790 0.000000 3 F 8.717655 5.423068 0.000000 4 O 4.643514 4.247180 4.796299 0.000000 5 N 5.458494 3.874826 5.609545 2.852966 0.000000 6 N 5.953512 5.178727 6.198332 3.091688 1.350531 7 N 7.644927 5.312349 5.673521 4.515437 2.192168 8 N 2.555759 5.270516 7.407823 2.762435 4.385388 9 N 9.349358 12.696786 13.147421 9.011971 10.178174 10 C 7.233633 5.834559 6.183765 4.077575 2.083752 11 C 6.605925 4.004322 5.275890 3.825084 1.345508 12 C 4.098269 3.010526 5.834198 2.422580 1.446271 13 C 4.041117 2.886488 4.882669 1.404343 2.500323 14 C 2.848568 3.011725 5.878236 2.441084 3.848203 15 C 3.708349 3.814453 5.597437 2.966794 5.060090 16 C 1.736697 4.235479 7.162664 2.935782 4.271666 17 C 1.714614 6.349109 9.527300 4.981189 5.937591 18 C 2.543287 6.359759 8.777538 4.075288 5.353348 19 C 8.188977 11.580919 12.248279 7.978075 9.179641 20 C 3.982853 7.642144 9.475021 4.751111 6.064081 21 C 4.699231 8.731374 10.831310 6.072635 7.055749 22 C 6.073815 9.956429 11.627849 6.959462 7.965539 23 C 6.764681 10.224049 11.209501 6.764917 8.013381 24 C 6.296983 9.316784 9.905110 5.609348 7.155139 25 C 4.981614 7.998310 8.967693 4.472071 6.133094 26 C 5.270539 2.374917 3.627062 2.360568 3.015517 27 C 6.426075 3.624381 2.348568 2.650941 3.665640 28 C 7.596118 4.078136 1.344933 4.036565 4.681267 29 C 7.845491 3.617473 2.352843 4.950380 5.150420 30 C 6.934395 2.343735 3.610223 4.800631 4.707143 31 C 5.614924 1.354363 4.068955 3.688904 3.675162 32 H 8.022672 6.910002 6.825346 4.801374 3.125981 33 H 6.784268 3.394724 5.092936 4.316108 2.135928 34 H 4.105084 4.783127 5.741131 0.978637 3.250069 35 H 2.847054 2.295447 6.229446 3.357727 4.111250 36 H 2.448401 7.260650 10.607134 6.045346 6.863632 37 H 4.423214 8.741382 11.361132 6.574416 7.304592 38 H 6.770222 10.817484 12.676101 7.980022 8.812292 39 H 7.122224 9.756760 9.743639 5.797923 7.483603 40 H 4.926361 7.381068 7.959071 3.626863 5.639395 41 H 6.561336 4.513629 2.589775 2.251407 3.785888 42 H 8.878604 4.504766 2.597721 5.994749 6.119557 43 H 7.377416 2.555738 4.509965 5.770295 5.434853 44 H 4.158425 2.309950 6.160640 3.362069 2.071881 45 H 3.511323 3.843494 6.772922 2.720569 2.044581 46 H 4.202506 4.656233 5.470476 2.633846 5.191542 47 H 3.451557 4.396097 6.573246 3.948606 5.963163 48 H 4.604342 3.474326 4.882912 3.369640 5.264253 6 7 8 9 10 6 N 0.000000 7 N 2.262084 0.000000 8 N 4.457671 6.447382 0.000000 9 N 9.196603 11.293220 7.633032 0.000000 10 C 1.321873 1.358080 5.754488 9.980387 0.000000 11 C 2.203220 1.322575 5.675680 11.357092 2.087628 12 C 2.435418 3.603174 3.374208 10.045168 3.474518 13 C 3.300986 4.421131 2.969927 10.010776 4.297448 14 C 4.615614 5.902048 2.477507 10.051778 5.735686 15 C 5.749494 6.944819 3.174658 10.369763 6.796694 16 C 4.725025 6.440440 1.305263 8.894748 5.997704 17 C 6.052999 8.056468 2.306412 7.760577 7.369255 18 C 5.263340 7.386375 1.378553 6.862620 6.571277 19 C 8.264902 10.418245 6.487374 1.163170 9.133209 20 C 5.652045 7.889933 2.462933 5.393335 6.879461 21 C 6.561268 8.812554 3.731506 4.832774 7.744126 22 C 7.285190 9.537312 4.877245 3.510675 8.361929 23 C 7.212295 9.428337 5.090401 2.592298 8.198532 24 C 6.392789 8.569076 4.253535 3.510663 7.382392 25 C 5.561809 7.762520 2.872895 4.833544 6.683138 26 C 4.024125 4.376990 4.427332 11.346105 4.657987 27 C 4.400874 4.499328 5.182919 11.512199 4.789077 28 C 5.483939 5.073182 6.532673 12.825830 5.633115 29 C 6.172625 5.518037 7.209223 13.917740 6.299146 30 C 5.910387 5.413629 6.691242 13.790703 6.198961 31 C 4.904197 4.861376 5.366370 12.571564 5.426776 32 H 2.101339 2.151287 6.377483 9.691070 1.081978 33 H 3.232186 2.149526 6.166539 12.298625 3.147489 34 H 3.266476 5.057409 1.910091 8.162099 4.413127 35 H 5.087023 6.126566 3.321264 10.947208 6.143239 36 H 6.925719 8.948108 3.350500 7.717517 8.226098 37 H 6.926824 9.129450 4.071183 5.636550 8.132193 38 H 8.113527 10.345243 5.834934 3.493558 9.157945 39 H 6.653426 8.720599 4.893986 3.493913 7.524976 40 H 5.154976 7.251627 2.528907 5.647140 6.254013 41 H 4.196733 4.578924 4.924728 10.703707 4.602583 42 H 7.119849 6.243829 8.282382 14.919273 7.123810 43 H 6.705222 6.076796 7.453429 14.704481 6.963569 44 H 3.261919 3.954840 4.081851 10.973246 4.117770 45 H 2.524779 4.187652 2.764559 9.217237 3.752929 46 H 5.655373 6.985645 2.994635 9.645595 6.689325 47 H 6.648200 7.931622 3.472073 10.550785 7.756652 48 H 6.092403 6.953301 4.181656 11.332688 6.997384 11 12 13 14 15 11 C 0.000000 12 C 2.523377 0.000000 13 C 3.389963 1.554169 0.000000 14 C 4.795473 2.543467 1.566033 0.000000 15 C 5.898006 3.919355 2.565215 1.534605 0.000000 16 C 5.455434 2.970977 2.523899 1.504402 2.480608 17 C 7.223680 4.796053 4.820731 3.915404 4.668388 18 C 6.685923 4.389907 4.271474 3.670736 4.346178 19 C 10.395721 8.968895 8.927665 8.920608 9.268049 20 C 7.403930 5.368794 5.283144 4.933492 5.479573 21 C 8.389048 6.409593 6.527271 6.145181 6.769771 22 C 9.270579 7.488880 7.593783 7.343915 7.887261 23 C 9.277530 7.680948 7.628798 7.543828 7.938100 24 C 8.396460 6.838778 6.598828 6.600374 6.877490 25 C 7.418922 5.641649 5.344152 5.238400 5.566045 26 C 3.312124 2.517739 1.525148 2.537937 2.999436 27 C 3.747472 3.588463 2.534561 3.621797 3.664341 28 C 4.408725 4.729454 3.809671 4.769615 4.656238 29 C 4.703304 5.088468 4.354658 5.126499 5.096231 30 C 4.357257 4.397218 3.851881 4.425977 4.638518 31 C 3.662783 3.110840 2.564999 3.129765 3.619437 32 H 3.132684 4.461554 5.222762 6.641048 7.649378 33 H 1.081090 2.858047 3.596030 4.867930 5.917960 34 H 4.412844 2.665506 1.924755 2.473596 3.071306 35 H 4.900046 2.734092 2.167892 1.093465 2.154551 36 H 8.143895 5.755760 5.880623 4.951440 5.666147 37 H 8.626981 6.561737 6.818572 6.310506 7.045780 38 H 10.104853 8.348735 8.554723 8.274168 8.865308 39 H 8.649721 7.296473 6.940640 7.076835 7.220554 40 H 6.875263 5.158047 4.630455 4.616452 4.795738 41 H 4.047060 3.830403 2.725910 3.860639 3.815619 42 H 5.535653 6.136667 5.438526 6.177092 6.059599 43 H 4.996911 5.077473 4.701450 5.101996 5.351941 44 H 2.717111 1.091136 2.189692 2.809570 4.222388 45 H 3.299955 1.091337 2.177799 2.734445 4.180923 46 H 6.089049 4.228056 2.789171 2.170448 1.092492 47 H 6.846601 4.710701 3.515918 2.171668 1.093030 48 H 5.879264 4.242161 2.833374 2.175142 1.092635 16 17 18 19 20 16 C 0.000000 17 C 2.432701 0.000000 18 C 2.229825 1.371891 0.000000 19 C 7.741115 6.610854 5.699454 0.000000 20 C 3.597510 2.535659 1.469370 4.230165 0.000000 21 C 4.721791 3.028925 2.502455 3.717852 1.403133 22 C 5.978839 4.406497 3.774177 2.452372 2.424913 23 C 6.328312 5.206651 4.270333 1.429128 2.801037 24 C 5.546807 4.943894 3.764694 2.452581 2.425175 25 C 4.163351 3.763355 2.486942 3.718687 1.402419 26 C 3.866208 6.250023 5.757546 10.291715 6.764076 27 C 4.872692 7.237762 6.552044 10.523173 7.367630 28 C 6.127549 8.530864 7.905078 11.857894 8.747567 29 C 6.580319 8.994125 8.555018 12.910192 9.548335 30 C 5.876746 8.226358 7.969289 12.731937 9.098371 31 C 4.535783 6.865133 6.617449 11.491883 7.770604 32 H 6.785421 7.973443 7.087156 8.937701 7.186239 33 H 5.729690 7.629933 7.227923 11.306969 8.094249 34 H 2.428203 4.177854 3.161436 7.099593 3.773593 35 H 2.119123 4.264981 4.332955 9.802490 5.702406 36 H 3.491315 1.080586 2.216061 6.607476 2.940832 37 H 4.826898 2.742231 2.729052 4.583320 2.163157 38 H 6.865596 5.069673 4.647887 2.675190 3.408109 39 H 6.189373 5.882666 4.634119 2.675911 3.408429 40 H 3.787208 4.034460 2.688253 4.592614 2.152552 41 H 4.888244 7.132135 6.270996 9.757611 6.900140 42 H 7.644371 10.060568 9.631288 13.927689 10.618527 43 H 6.523421 8.789619 8.673297 13.627591 9.876988 44 H 3.378892 5.143662 5.008615 9.880508 6.128462 45 H 2.560143 3.936768 3.543269 8.127358 4.484943 46 H 2.767632 4.793196 4.188646 8.581041 5.087237 47 H 2.688392 4.474345 4.392805 9.439836 5.581840 48 H 3.435744 5.702856 5.402938 10.247070 6.527820 21 22 23 24 25 21 C 0.000000 22 C 1.385273 0.000000 23 C 2.411752 1.402738 0.000000 24 C 2.790316 2.428094 1.401827 0.000000 25 C 2.415503 2.790160 2.411709 1.386271 0.000000 26 C 8.035942 9.077154 9.032365 7.925059 6.715086 27 C 8.699169 9.607015 9.362333 8.141221 7.056853 28 C 10.082479 10.990441 10.721240 9.478105 8.418183 29 C 10.846838 11.854255 11.711239 10.522744 9.381699 30 C 10.331170 11.438410 11.458353 10.364667 9.134839 31 C 8.977480 10.108564 10.190089 9.148989 7.887547 32 H 7.960102 8.411278 8.144576 7.382951 6.873619 33 H 9.106072 10.072841 10.138146 9.240642 8.182676 34 H 5.103495 5.998596 5.846304 4.730524 3.537391 35 H 6.802448 8.072676 8.402749 7.546935 6.172136 36 H 2.933847 4.253795 5.275488 5.287668 4.290542 37 H 1.085044 2.133150 3.389822 3.875127 3.403917 38 H 2.147183 1.084626 2.159431 3.410559 3.874759 39 H 3.875054 3.410819 2.158689 1.084745 2.148322 40 H 3.397618 3.874345 3.394910 2.142701 1.084210 41 H 8.249570 9.043003 8.667106 7.393881 6.410492 42 H 11.924051 12.920471 12.748537 11.539386 10.420188 43 H 11.063449 12.222738 12.325527 11.277616 10.015246 44 H 7.090541 8.248620 8.563084 7.788809 6.553674 45 H 5.423147 6.522274 6.821238 6.104175 4.916291 46 H 6.443845 7.432968 7.313848 6.157358 4.925508 47 H 6.778914 7.937329 8.094715 7.130588 5.816903 48 H 7.832803 8.937383 8.939554 7.827748 6.544343 26 27 28 29 30 26 C 0.000000 27 C 1.395924 0.000000 28 C 2.410169 1.386629 0.000000 29 C 2.829613 2.430598 1.386221 0.000000 30 C 2.445976 2.787202 2.382627 1.391491 0.000000 31 C 1.396905 2.381034 2.724059 2.397003 1.385650 32 H 5.627161 5.618824 6.435125 7.191424 7.198156 33 H 3.163482 3.699005 4.109665 4.092842 3.603447 34 H 3.197585 3.613113 4.998178 5.881211 5.637675 35 H 2.764727 4.041886 5.000309 5.059055 4.106936 36 H 7.304702 8.314304 9.602219 10.035077 9.222885 37 H 8.338784 9.143413 10.513876 11.164637 10.524438 38 H 10.054706 10.630394 12.016082 12.850387 12.388241 39 H 8.148308 8.179596 9.462034 10.598926 10.582759 40 H 5.898230 6.122918 7.461300 8.473886 8.319326 41 H 2.147622 1.082725 2.148179 3.405817 3.869834 42 H 3.913569 3.407342 2.149203 1.084143 2.164598 43 H 3.413305 3.871117 3.380417 2.164466 1.084439 44 H 2.745523 3.998124 4.938291 4.994860 4.057436 45 H 3.462902 4.491178 5.717050 6.141487 5.436301 46 H 3.325007 3.652739 4.732155 5.438397 5.223140 47 H 4.009089 4.726716 5.638550 5.960801 5.408091 48 H 2.669040 3.193314 3.928436 4.236298 3.848850 31 32 33 34 35 31 C 0.000000 32 H 6.464532 0.000000 33 H 3.098859 4.163643 0.000000 34 H 4.436985 5.045492 4.987729 0.000000 35 H 2.835705 7.123454 4.766598 3.476918 0.000000 36 H 7.863707 8.781737 8.554166 5.220764 5.208292 37 H 9.147189 8.414153 9.277999 5.631407 6.814772 38 H 11.042228 9.165005 10.910331 7.021700 8.940346 39 H 9.444532 7.437200 9.519839 5.019836 8.085580 40 H 7.131808 6.511040 7.601013 2.755640 5.633042 41 H 3.369697 5.288964 4.265883 3.173410 4.521057 42 H 3.390769 7.971351 4.859968 6.935367 6.065887 43 H 2.136542 7.983237 4.098703 6.559067 4.580255 44 H 2.809974 5.155811 2.674579 3.644614 2.552619 45 H 4.107819 4.603325 3.786170 2.557139 3.023686 46 H 4.250326 7.434964 6.263691 2.651755 3.063190 47 H 4.431476 8.607471 6.832640 3.878997 2.513570 48 H 3.068248 7.892955 5.740915 3.747548 2.475211 36 37 38 39 40 36 H 0.000000 37 H 2.316112 0.000000 38 H 4.714020 2.456991 0.000000 39 H 6.301091 4.959836 4.306374 0.000000 40 H 4.762272 4.301013 4.958955 2.472204 0.000000 41 H 8.209386 8.804704 10.088332 7.330559 5.431302 42 H 11.097558 12.247721 13.921944 11.574098 9.492004 43 H 9.737179 11.173634 13.141299 11.547776 9.241331 44 H 6.036510 7.101190 9.054772 8.304831 6.115133 45 H 4.844151 5.525503 7.339784 6.675511 4.607889 46 H 5.802658 6.877897 8.457726 6.385065 4.047414 47 H 5.362341 6.962659 8.865804 7.550526 5.161256 48 H 6.697495 8.110771 9.925950 8.094311 5.708232 41 42 43 44 45 41 H 0.000000 42 H 4.291518 0.000000 43 H 4.953831 2.522123 0.000000 44 H 4.484354 5.995199 4.535132 0.000000 45 H 4.567464 7.200699 6.087656 1.772033 0.000000 46 H 3.491647 6.392596 6.058641 4.766056 4.412441 47 H 4.894129 6.874075 5.988569 4.903428 4.826398 48 H 3.556317 5.132302 4.545545 4.413424 4.741177 46 47 48 46 H 0.000000 47 H 1.775281 0.000000 48 H 1.774905 1.770795 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293748 0.0721885 0.0655029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9257499160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.023758 0.006208 -0.006147 Rot= 1.000000 -0.000175 -0.000189 0.000611 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2847 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2847 1734. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003230 A.U. after 9 cycles NFock= 9 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 -0.000109510 0.000180316 0.000145462 2 9 -0.000063483 -0.000014849 -0.000034712 3 9 -0.000026164 0.000006940 0.000034205 4 8 -0.000205418 -0.000270982 0.000420449 5 7 0.000214693 0.000119302 0.000128098 6 7 0.000024412 -0.000249010 0.000121721 7 7 -0.000057860 0.000127531 -0.000144572 8 7 0.000059649 0.000016886 -0.000184848 9 7 0.000038640 -0.000055774 0.000086635 10 6 -0.000316410 -0.000062440 -0.000077367 11 6 0.000238174 0.000112327 -0.000067023 12 6 -0.000034654 0.000012759 0.000099281 13 6 -0.000013352 0.000003331 0.000186712 14 6 -0.000179372 0.000054692 0.000003279 15 6 0.000097579 0.000089723 -0.000015107 16 6 0.000496635 -0.000200256 -0.000059430 17 6 -0.000093004 -0.000193701 0.000022283 18 6 -0.000058987 0.000227932 -0.000029773 19 6 -0.000069758 0.000095527 -0.000187424 20 6 -0.000113640 0.000042349 0.000069362 21 6 -0.000013536 -0.000005716 0.000138756 22 6 -0.000126037 0.000043092 0.000070164 23 6 0.000035530 -0.000036365 0.000041591 24 6 0.000048656 -0.000014657 -0.000108698 25 6 0.000192180 -0.000091772 -0.000050971 26 6 0.000066985 -0.000006392 0.000085511 27 6 -0.000048299 -0.000030670 -0.000017830 28 6 0.000114631 -0.000074684 -0.000043125 29 6 -0.000107712 0.000079062 0.000048417 30 6 0.000023550 0.000013121 -0.000065336 31 6 0.000016383 -0.000191498 0.000002184 32 1 -0.000033325 -0.000008372 -0.000006222 33 1 0.000037148 0.000034764 0.000049602 34 1 -0.000104134 0.000324619 -0.000573460 35 1 -0.000015348 -0.000065056 -0.000053795 36 1 0.000006159 -0.000008088 0.000031762 37 1 0.000016565 -0.000011857 0.000013460 38 1 -0.000040502 0.000017393 0.000008649 39 1 0.000014803 -0.000005510 -0.000038238 40 1 0.000004244 0.000023448 -0.000001123 41 1 0.000025100 -0.000008689 -0.000006345 42 1 0.000004212 0.000000778 -0.000012051 43 1 0.000002407 -0.000001606 0.000013942 44 1 0.000023159 -0.000057651 0.000052737 45 1 -0.000001744 -0.000018245 -0.000064522 46 1 -0.000004390 -0.000008921 0.000017202 47 1 0.000028095 0.000048484 0.000008565 48 1 0.000007051 0.000018385 -0.000058055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573460 RMS 0.000119213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627445 RMS 0.000091071 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= -5.46D-06 DEPred=-1.36D-05 R= 4.02D-01 Trust test= 4.02D-01 RLast= 4.37D-02 DXMaxT set to 7.59D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00249 0.00300 0.00338 0.00651 0.00800 Eigenvalues --- 0.00912 0.01163 0.01281 0.01554 0.01622 Eigenvalues --- 0.01788 0.01802 0.02031 0.02064 0.02068 Eigenvalues --- 0.02128 0.02137 0.02145 0.02173 0.02173 Eigenvalues --- 0.02182 0.02197 0.02203 0.02209 0.02217 Eigenvalues --- 0.02228 0.02235 0.02244 0.02254 0.02260 Eigenvalues --- 0.02284 0.02407 0.02480 0.02503 0.02915 Eigenvalues --- 0.03149 0.04439 0.04492 0.04997 0.05393 Eigenvalues --- 0.05533 0.05605 0.05821 0.05909 0.06109 Eigenvalues --- 0.06906 0.08048 0.08557 0.09605 0.12716 Eigenvalues --- 0.15644 0.15697 0.15898 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16020 0.16138 0.16971 0.18269 Eigenvalues --- 0.18991 0.19205 0.20626 0.21811 0.22032 Eigenvalues --- 0.22351 0.22854 0.23326 0.23366 0.23652 Eigenvalues --- 0.23977 0.24542 0.24578 0.24961 0.24989 Eigenvalues --- 0.25004 0.25125 0.25135 0.25634 0.25879 Eigenvalues --- 0.27173 0.27815 0.29116 0.29985 0.30628 Eigenvalues --- 0.30992 0.32422 0.33435 0.34371 0.34455 Eigenvalues --- 0.34535 0.34590 0.34682 0.34778 0.35320 Eigenvalues --- 0.35413 0.35446 0.35448 0.35483 0.35492 Eigenvalues --- 0.35670 0.35787 0.35851 0.35957 0.36094 Eigenvalues --- 0.38457 0.39411 0.40913 0.41608 0.42334 Eigenvalues --- 0.42890 0.43026 0.45361 0.45754 0.46289 Eigenvalues --- 0.46683 0.46740 0.46888 0.47327 0.47594 Eigenvalues --- 0.47794 0.47990 0.49286 0.50649 0.52079 Eigenvalues --- 0.52864 0.54114 0.55151 0.57600 0.59390 Eigenvalues --- 0.63123 0.63973 1.25751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.10078323D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71166 1.17329 -0.82988 -1.07235 0.41903 RFO-DIIS coefs: 0.88534 -0.06232 -0.14354 -0.06251 -0.01872 Iteration 1 RMS(Cart)= 0.00660325 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28188 0.00021 -0.00005 0.00050 0.00045 3.28233 R2 3.24015 -0.00001 0.00007 -0.00007 -0.00000 3.24015 R3 2.55938 0.00003 0.00003 0.00001 0.00004 2.55942 R4 2.54155 -0.00004 -0.00003 -0.00007 -0.00010 2.54145 R5 2.65382 -0.00031 0.00037 -0.00076 -0.00038 2.65344 R6 1.84936 -0.00063 0.00005 -0.00063 -0.00058 1.84877 R7 2.55213 -0.00010 -0.00025 0.00022 -0.00004 2.55210 R8 2.54264 0.00019 0.00018 0.00001 0.00019 2.54283 R9 2.73306 0.00013 -0.00011 0.00022 0.00011 2.73317 R10 2.49798 -0.00006 -0.00004 -0.00001 -0.00005 2.49792 R11 2.56640 0.00008 -0.00001 0.00007 0.00006 2.56646 R12 2.49931 -0.00022 -0.00035 0.00017 -0.00017 2.49913 R13 2.46659 -0.00013 -0.00014 0.00001 -0.00013 2.46646 R14 2.60509 0.00008 -0.00019 0.00031 0.00012 2.60521 R15 2.19807 0.00010 -0.00003 0.00007 0.00004 2.19811 R16 2.04464 -0.00003 -0.00010 0.00007 -0.00004 2.04461 R17 2.04296 -0.00004 0.00001 -0.00007 -0.00006 2.04290 R18 2.93695 0.00006 -0.00013 0.00027 0.00014 2.93710 R19 2.06195 -0.00006 0.00006 -0.00012 -0.00006 2.06189 R20 2.06233 -0.00006 0.00011 -0.00022 -0.00010 2.06222 R21 2.95937 -0.00029 -0.00043 0.00017 -0.00026 2.95911 R22 2.88211 -0.00007 -0.00004 -0.00004 -0.00008 2.88203 R23 2.89998 -0.00009 0.00010 -0.00024 -0.00014 2.89984 R24 2.84291 -0.00006 -0.00067 0.00076 0.00008 2.84299 R25 2.06635 -0.00001 0.00014 -0.00022 -0.00008 2.06627 R26 2.06451 0.00001 -0.00002 0.00003 0.00001 2.06452 R27 2.06553 -0.00005 0.00010 -0.00019 -0.00009 2.06544 R28 2.06478 0.00006 -0.00010 0.00021 0.00011 2.06489 R29 2.59250 0.00002 0.00011 -0.00012 -0.00001 2.59248 R30 2.04201 0.00002 -0.00006 0.00011 0.00004 2.04205 R31 2.77671 0.00002 0.00004 -0.00002 0.00001 2.77672 R32 2.70066 -0.00010 0.00015 -0.00029 -0.00014 2.70052 R33 2.65154 0.00010 -0.00018 0.00033 0.00015 2.65168 R34 2.65019 0.00018 -0.00027 0.00053 0.00026 2.65045 R35 2.61779 -0.00008 0.00015 -0.00027 -0.00012 2.61767 R36 2.05044 -0.00001 0.00002 -0.00003 -0.00001 2.05042 R37 2.65079 0.00016 -0.00026 0.00049 0.00023 2.65102 R38 2.04965 0.00002 -0.00004 0.00007 0.00004 2.04968 R39 2.64907 0.00009 -0.00014 0.00027 0.00013 2.64920 R40 2.61967 -0.00009 0.00015 -0.00029 -0.00014 2.61954 R41 2.04987 0.00003 -0.00007 0.00013 0.00006 2.04993 R42 2.04886 0.00000 -0.00000 0.00001 0.00001 2.04887 R43 2.63791 0.00003 -0.00004 0.00008 0.00004 2.63795 R44 2.63977 -0.00004 -0.00001 -0.00002 -0.00003 2.63973 R45 2.62035 0.00001 -0.00008 0.00012 0.00004 2.62039 R46 2.04605 0.00002 -0.00002 0.00005 0.00003 2.04608 R47 2.61958 0.00008 -0.00005 0.00016 0.00011 2.61968 R48 2.62954 -0.00006 0.00003 -0.00010 -0.00007 2.62947 R49 2.04873 0.00001 -0.00002 0.00004 0.00002 2.04875 R50 2.61850 0.00002 0.00002 -0.00000 0.00001 2.61851 R51 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 A1 1.56442 -0.00000 -0.00052 0.00060 0.00007 1.56449 A2 1.85654 -0.00040 0.00187 -0.00308 -0.00121 1.85533 A3 1.91309 0.00010 0.00048 -0.00034 0.00014 1.91323 A4 2.11294 -0.00025 -0.00051 -0.00006 -0.00057 2.11237 A5 2.25680 0.00015 0.00003 0.00039 0.00042 2.25721 A6 1.78837 -0.00022 -0.00099 0.00069 -0.00030 1.78807 A7 1.78528 -0.00014 -0.00075 0.00055 -0.00020 1.78508 A8 1.96073 -0.00009 -0.00019 0.00008 -0.00012 1.96062 A9 2.00956 0.00025 0.00111 -0.00076 0.00035 2.00991 A10 2.12181 -0.00013 -0.00055 0.00035 -0.00020 2.12161 A11 2.15179 -0.00011 -0.00055 0.00040 -0.00014 2.15164 A12 1.92847 0.00001 0.00015 -0.00013 0.00002 1.92848 A13 2.14616 0.00003 0.00018 -0.00014 0.00005 2.14621 A14 2.20850 -0.00004 -0.00032 0.00026 -0.00007 2.20843 A15 1.96931 0.00004 0.00039 -0.00035 0.00004 1.96935 A16 1.89667 0.00003 -0.00005 0.00079 0.00074 1.89741 A17 1.85912 -0.00003 -0.00048 0.00009 -0.00039 1.85872 A18 1.92889 0.00003 0.00012 0.00022 0.00034 1.92923 A19 1.91239 -0.00009 -0.00023 -0.00035 -0.00058 1.91181 A20 1.89493 -0.00000 0.00023 -0.00041 -0.00018 1.89475 A21 1.91701 -0.00003 -0.00053 0.00055 0.00001 1.91702 A22 1.92710 -0.00012 -0.00012 -0.00082 -0.00095 1.92615 A23 1.87278 -0.00001 0.00075 -0.00118 -0.00043 1.87235 A24 1.90600 0.00003 -0.00032 0.00065 0.00032 1.90633 A25 1.91450 0.00019 0.00040 0.00050 0.00090 1.91540 A26 1.92629 -0.00007 -0.00015 0.00028 0.00013 1.92642 A27 1.94856 -0.00008 0.00048 -0.00118 -0.00070 1.94786 A28 1.92955 -0.00029 -0.00141 0.00065 -0.00077 1.92878 A29 1.88290 0.00015 0.00032 0.00036 0.00068 1.88358 A30 1.90973 0.00023 -0.00024 0.00064 0.00040 1.91013 A31 1.90203 -0.00008 0.00052 -0.00054 -0.00002 1.90200 A32 1.88979 0.00007 0.00038 0.00008 0.00046 1.89025 A33 1.92478 -0.00000 0.00017 -0.00026 -0.00009 1.92468 A34 1.92590 -0.00004 0.00010 -0.00022 -0.00013 1.92578 A35 1.93112 0.00001 -0.00014 0.00024 0.00010 1.93122 A36 1.89614 0.00001 -0.00006 0.00010 0.00004 1.89618 A37 1.89605 0.00000 -0.00007 0.00012 0.00005 1.89610 A38 1.88894 0.00002 -0.00000 0.00005 0.00004 1.88898 A39 1.98197 0.00004 0.00055 -0.00061 -0.00006 1.98191 A40 2.14426 -0.00001 0.00010 -0.00025 -0.00016 2.14410 A41 2.15655 -0.00003 -0.00060 0.00089 0.00029 2.15684 A42 1.92831 -0.00007 0.00041 -0.00061 -0.00020 1.92810 A43 2.10512 0.00006 -0.00019 0.00044 0.00025 2.10537 A44 2.24944 0.00002 -0.00021 0.00022 0.00001 2.24945 A45 1.98926 0.00013 -0.00023 0.00051 0.00029 1.98955 A46 2.08898 -0.00007 0.00005 -0.00021 -0.00016 2.08882 A47 2.20486 -0.00006 0.00018 -0.00032 -0.00014 2.20472 A48 2.11489 0.00004 0.00013 -0.00008 0.00006 2.11494 A49 2.09394 -0.00010 0.00006 -0.00026 -0.00021 2.09373 A50 2.07436 0.00005 -0.00019 0.00034 0.00015 2.07451 A51 2.10893 -0.00004 0.00011 -0.00021 -0.00010 2.10883 A52 2.09845 0.00004 -0.00018 0.00032 0.00014 2.09859 A53 2.07565 -0.00000 0.00007 -0.00010 -0.00004 2.07562 A54 2.09045 -0.00004 0.00013 -0.00022 -0.00009 2.09036 A55 2.09920 -0.00003 0.00014 -0.00025 -0.00011 2.09909 A56 2.09349 0.00006 -0.00027 0.00047 0.00020 2.09369 A57 2.09421 -0.00002 0.00012 -0.00020 -0.00008 2.09413 A58 2.09562 -0.00007 0.00017 -0.00031 -0.00015 2.09547 A59 2.09335 0.00009 -0.00029 0.00051 0.00023 2.09358 A60 2.09029 -0.00006 0.00019 -0.00035 -0.00016 2.09013 A61 2.09345 0.00006 -0.00026 0.00044 0.00018 2.09364 A62 2.09944 0.00000 0.00006 -0.00009 -0.00003 2.09941 A63 2.10895 -0.00001 0.00004 -0.00007 -0.00003 2.10892 A64 2.08329 -0.00000 -0.00023 0.00025 0.00002 2.08331 A65 2.09090 0.00001 0.00019 -0.00018 0.00001 2.09092 A66 2.09992 -0.00003 -0.00002 -0.00003 -0.00005 2.09987 A67 2.14148 0.00004 -0.00005 0.00015 0.00010 2.14158 A68 2.04170 -0.00001 0.00006 -0.00010 -0.00003 2.04167 A69 2.09497 0.00002 -0.00004 0.00008 0.00005 2.09502 A70 2.08676 0.00001 0.00009 -0.00009 -0.00001 2.08676 A71 2.10145 -0.00003 -0.00005 0.00001 -0.00004 2.10141 A72 2.06958 -0.00000 -0.00002 0.00004 0.00003 2.06960 A73 2.07623 0.00004 -0.00004 0.00010 0.00007 2.07630 A74 2.13738 -0.00003 0.00005 -0.00015 -0.00009 2.13728 A75 2.06181 0.00001 -0.00003 0.00008 0.00005 2.06187 A76 2.10180 -0.00001 -0.00000 -0.00007 -0.00007 2.10173 A77 2.11957 0.00000 0.00003 -0.00001 0.00002 2.11959 A78 2.08282 0.00001 0.00001 -0.00003 -0.00002 2.08281 A79 2.11893 0.00001 0.00002 0.00004 0.00006 2.11899 A80 2.08143 -0.00001 -0.00003 -0.00001 -0.00004 2.08139 A81 2.08304 0.00004 0.00003 0.00005 0.00008 2.08312 A82 2.05246 -0.00006 0.00004 -0.00016 -0.00013 2.05234 A83 2.14768 0.00002 -0.00007 0.00011 0.00004 2.14772 A84 3.14230 -0.00008 -0.00012 -0.00075 -0.00087 3.14144 A85 3.14138 0.00004 0.00070 0.00056 0.00126 3.14264 D1 0.00261 -0.00007 -0.00177 -0.00089 -0.00266 -0.00005 D2 3.11464 -0.00000 -0.00017 0.00025 0.00008 3.11473 D3 0.00469 0.00010 0.00100 0.00211 0.00310 0.00779 D4 -3.11217 0.00001 0.00067 0.00016 0.00083 -3.11134 D5 1.27989 -0.00005 -0.00141 0.00157 0.00016 1.28005 D6 -0.82309 0.00001 -0.00059 0.00094 0.00035 -0.82274 D7 -2.92317 0.00016 -0.00079 0.00179 0.00100 -2.92217 D8 0.00105 0.00002 0.00039 0.00015 0.00054 0.00159 D9 3.11643 0.00002 0.00023 -0.00033 -0.00010 3.11632 D10 -0.00182 -0.00002 0.00056 -0.00110 -0.00054 -0.00236 D11 -3.13293 0.00001 -0.00009 0.00026 0.00017 -3.13276 D12 -3.11439 -0.00001 0.00075 -0.00056 0.00020 -3.11419 D13 0.03769 0.00003 0.00010 0.00080 0.00090 0.03859 D14 -1.56018 0.00010 -0.00005 0.00110 0.00105 -1.55913 D15 2.57737 0.00001 -0.00043 0.00048 0.00005 2.57742 D16 0.53883 0.00000 -0.00042 0.00052 0.00010 0.53893 D17 1.54949 0.00009 -0.00024 0.00050 0.00025 1.54974 D18 -0.59614 -0.00000 -0.00062 -0.00012 -0.00074 -0.59688 D19 -2.63469 -0.00001 -0.00061 -0.00008 -0.00069 -2.63538 D20 0.00002 -0.00002 -0.00125 0.00086 -0.00039 -0.00037 D21 3.13388 -0.00001 0.00045 -0.00072 -0.00027 3.13361 D22 -0.00106 0.00000 0.00157 -0.00149 0.00008 -0.00098 D23 -3.13478 -0.00000 -0.00016 0.00012 -0.00004 -3.13482 D24 0.00169 0.00001 -0.00122 0.00149 0.00027 0.00196 D25 3.13233 -0.00003 -0.00054 0.00007 -0.00046 3.13187 D26 -0.00920 0.00003 0.00203 -0.00059 0.00144 -0.00776 D27 -3.12099 -0.00004 0.00040 -0.00172 -0.00132 -3.12231 D28 0.01307 0.00005 -0.00126 0.00230 0.00104 0.01411 D29 -3.14132 0.00001 -0.00103 0.00083 -0.00020 -3.14152 D30 0.93171 -0.00000 -0.00330 -0.00137 -0.00467 0.92704 D31 3.04741 -0.00014 -0.00399 -0.00163 -0.00562 3.04178 D32 -1.12264 -0.00009 -0.00413 -0.00056 -0.00469 -1.12734 D33 3.05928 0.00010 -0.00301 -0.00043 -0.00344 3.05584 D34 -1.10820 -0.00004 -0.00370 -0.00069 -0.00439 -1.11260 D35 1.00493 0.00001 -0.00384 0.00038 -0.00346 1.00147 D36 -1.13647 0.00006 -0.00279 -0.00103 -0.00381 -1.14029 D37 0.97923 -0.00008 -0.00348 -0.00129 -0.00477 0.97446 D38 3.09236 -0.00002 -0.00362 -0.00022 -0.00384 3.08852 D39 -1.05882 -0.00004 -0.00118 0.00056 -0.00062 -1.05944 D40 1.07156 0.00000 -0.00216 0.00102 -0.00114 1.07042 D41 3.13497 0.00001 -0.00232 0.00170 -0.00061 3.13435 D42 3.11481 0.00006 -0.00023 -0.00002 -0.00025 3.11456 D43 -1.03800 0.00009 -0.00121 0.00044 -0.00077 -1.03877 D44 1.02541 0.00010 -0.00137 0.00112 -0.00024 1.02516 D45 1.00887 -0.00016 -0.00043 -0.00123 -0.00166 1.00721 D46 3.13924 -0.00012 -0.00141 -0.00077 -0.00218 3.13707 D47 -1.08054 -0.00012 -0.00156 -0.00009 -0.00165 -1.08219 D48 -0.00726 -0.00012 -0.00360 -0.00008 -0.00369 -0.01095 D49 -3.13392 -0.00019 -0.00342 -0.00179 -0.00521 -3.13913 D50 2.07447 -0.00006 -0.00358 0.00017 -0.00342 2.07105 D51 -1.05219 -0.00012 -0.00341 -0.00154 -0.00494 -1.05713 D52 -2.10786 0.00006 -0.00382 0.00147 -0.00235 -2.11022 D53 1.04866 -0.00000 -0.00365 -0.00023 -0.00388 1.04478 D54 1.00704 -0.00010 -0.00125 0.00168 0.00042 1.00746 D55 3.10198 -0.00011 -0.00116 0.00149 0.00033 3.10231 D56 -1.09116 -0.00011 -0.00119 0.00155 0.00036 -1.09079 D57 -1.13470 0.00016 0.00039 0.00120 0.00160 -1.13310 D58 0.96024 0.00015 0.00049 0.00101 0.00150 0.96174 D59 3.05029 0.00015 0.00046 0.00108 0.00154 3.05182 D60 3.08513 -0.00001 -0.00022 0.00104 0.00082 3.08595 D61 -1.10311 -0.00002 -0.00013 0.00085 0.00073 -1.10239 D62 0.98693 -0.00002 -0.00016 0.00092 0.00076 0.98769 D63 2.37219 0.00002 0.00079 -0.00182 -0.00103 2.37116 D64 -0.80192 0.00010 0.00257 -0.00059 0.00198 -0.79994 D65 -1.75797 -0.00011 0.00027 -0.00243 -0.00216 -1.76013 D66 1.35110 -0.00003 0.00205 -0.00120 0.00085 1.35196 D67 0.31300 -0.00004 0.00098 -0.00267 -0.00169 0.31130 D68 -2.86111 0.00004 0.00276 -0.00144 0.00132 -2.85979 D69 -0.01085 -0.00010 -0.00010 -0.00292 -0.00301 -0.01387 D70 -3.13865 -0.00006 -0.00034 -0.00134 -0.00168 -3.14033 D71 3.10339 -0.00001 0.00026 -0.00076 -0.00050 3.10289 D72 -0.02441 0.00003 0.00002 0.00082 0.00084 -0.02357 D73 2.86104 0.00004 -0.00019 0.00166 0.00147 2.86251 D74 -0.28156 0.00004 -0.00021 0.00167 0.00146 -0.28011 D75 -0.29506 -0.00000 0.00007 -0.00000 0.00007 -0.29499 D76 2.84552 -0.00000 0.00005 0.00001 0.00006 2.84558 D77 3.13077 -0.00001 -0.00005 -0.00015 -0.00019 3.13057 D78 -0.02985 -0.00000 -0.00017 0.00011 -0.00005 -0.02990 D79 -0.00983 -0.00001 -0.00002 -0.00016 -0.00018 -0.01001 D80 3.11274 -0.00000 -0.00014 0.00010 -0.00004 3.11270 D81 -3.13393 0.00001 0.00010 0.00005 0.00015 -3.13378 D82 -0.00145 0.00001 0.00021 0.00009 0.00030 -0.00115 D83 0.00668 0.00001 0.00008 0.00006 0.00014 0.00682 D84 3.13915 0.00001 0.00019 0.00010 0.00029 3.13944 D85 0.00631 0.00000 -0.00004 0.00014 0.00010 0.00641 D86 3.13831 0.00000 -0.00011 0.00022 0.00011 3.13842 D87 -3.11650 -0.00000 0.00009 -0.00012 -0.00004 -3.11654 D88 0.01550 -0.00000 0.00001 -0.00004 -0.00003 0.01547 D89 3.13841 0.00000 -0.00010 0.00016 0.00006 3.13847 D90 0.00047 0.00000 0.00004 -0.00003 0.00001 0.00048 D91 0.00638 0.00000 -0.00003 0.00008 0.00005 0.00643 D92 -3.13157 0.00000 0.00011 -0.00010 0.00001 -3.13156 D93 -3.14151 -0.00000 0.00015 -0.00025 -0.00010 3.14158 D94 0.00392 -0.00000 -0.00000 -0.00009 -0.00010 0.00382 D95 -0.00356 -0.00000 0.00002 -0.00007 -0.00005 -0.00362 D96 -3.14132 -0.00000 -0.00014 0.00009 -0.00005 -3.14138 D97 -0.00007 -0.00000 -0.00008 0.00005 -0.00002 -0.00010 D98 -3.13251 -0.00001 -0.00018 0.00001 -0.00017 -3.13268 D99 3.13767 -0.00000 0.00008 -0.00010 -0.00002 3.13765 D100 0.00524 -0.00001 -0.00003 -0.00014 -0.00017 0.00507 D101 -3.12807 -0.00002 0.00020 -0.00070 -0.00050 -3.12857 D102 0.01434 -0.00003 -0.00008 -0.00067 -0.00076 0.01358 D103 -0.00058 0.00005 0.00003 0.00091 0.00094 0.00036 D104 -3.14136 0.00003 -0.00025 0.00094 0.00069 -3.14067 D105 -0.01120 -0.00000 -0.00084 0.00165 0.00081 -0.01039 D106 3.12862 0.00001 0.00001 0.00036 0.00037 3.12899 D107 -3.13833 -0.00006 -0.00066 -0.00000 -0.00067 -3.13900 D108 0.00150 -0.00005 0.00019 -0.00129 -0.00111 0.00039 D109 3.14106 -0.00002 0.00003 -0.00036 -0.00033 3.14073 D110 -0.00064 -0.00001 -0.00026 0.00008 -0.00017 -0.00081 D111 -0.00136 -0.00000 0.00031 -0.00038 -0.00007 -0.00143 D112 3.14014 0.00000 0.00002 0.00006 0.00008 3.14022 D113 -3.14072 -0.00002 -0.00002 -0.00032 -0.00034 -3.14106 D114 0.00058 0.00001 -0.00014 0.00021 0.00007 0.00065 D115 0.00097 -0.00002 0.00027 -0.00076 -0.00049 0.00048 D116 -3.14091 0.00000 0.00015 -0.00024 -0.00009 -3.14100 D117 -0.00007 0.00002 -0.00006 0.00040 0.00034 0.00027 D118 -3.14104 0.00003 0.00004 0.00035 0.00039 -3.14065 D119 -3.14138 -0.00000 0.00007 -0.00013 -0.00006 -3.14144 D120 0.00085 0.00000 0.00017 -0.00018 -0.00002 0.00083 D121 3.13867 0.00003 0.00066 -0.00063 0.00003 3.13871 D122 -0.00118 0.00001 -0.00017 0.00064 0.00047 -0.00072 D123 -0.00354 0.00003 0.00057 -0.00058 -0.00001 -0.00354 D124 3.13979 0.00001 -0.00027 0.00069 0.00042 3.14022 Item Value Threshold Converged? Maximum Force 0.000627 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.034019 0.000006 NO RMS Displacement 0.006605 0.000004 NO Predicted change in Energy=-5.196399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969871 7.966849 6.694986 2 9 0 -1.993791 10.819700 2.791089 3 9 0 2.389206 9.346131 -0.042217 4 8 0 1.081833 8.426286 4.479095 5 7 0 1.113793 11.209854 5.093358 6 7 0 2.124765 10.936432 5.946034 7 7 0 2.690182 12.640239 4.569255 8 7 0 -0.489952 7.382710 6.491918 9 7 0 3.771490 4.214647 11.974829 10 6 0 3.042864 11.818982 5.591814 11 6 0 1.468399 12.223287 4.282266 12 6 0 -0.109046 10.437796 5.114789 13 6 0 -0.054585 9.195682 4.182124 14 6 0 -1.354788 8.345573 4.379134 15 6 0 -1.375455 7.121909 3.453388 16 6 0 -1.477719 7.893952 5.808920 17 6 0 -2.187217 7.265041 8.049540 18 6 0 -0.865374 7.027147 7.769893 19 6 0 2.985474 4.693976 11.263892 20 6 0 0.123825 6.434258 8.680406 21 6 0 -0.110147 6.365740 10.062274 22 6 0 0.821783 5.793534 10.912503 23 6 0 2.019146 5.281831 10.390489 24 6 0 2.268396 5.351649 9.012696 25 6 0 1.326641 5.923190 8.171277 26 6 0 0.070261 9.646439 2.730511 27 6 0 1.186308 9.284853 1.973970 28 6 0 1.301321 9.710785 0.659376 29 6 0 0.338423 10.496263 0.044872 30 6 0 -0.779756 10.864054 0.786861 31 6 0 -0.892780 10.438350 2.100652 32 1 0 3.998792 11.874854 6.095516 33 1 0 0.814461 12.623049 3.519875 34 1 0 0.896567 7.979741 5.329624 35 1 0 -2.212046 8.982788 4.145382 36 1 0 -2.738504 7.050669 8.953887 37 1 0 -1.021026 6.778360 10.483401 38 1 0 0.632920 5.747989 11.979607 39 1 0 3.194165 4.955802 8.608961 40 1 0 1.515012 5.970080 7.104583 41 1 0 1.958255 8.670844 2.420533 42 1 0 0.461783 10.810261 -0.985456 43 1 0 -1.565608 11.476579 0.358785 44 1 0 -0.939158 11.089069 4.836824 45 1 0 -0.252606 10.113302 6.146771 46 1 0 -0.496034 6.498346 3.630416 47 1 0 -2.271130 6.522649 3.635778 48 1 0 -1.378831 7.431489 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932738 0.000000 3 F 8.718488 5.423071 0.000000 4 O 4.640857 4.247029 4.795582 0.000000 5 N 5.455145 3.887124 5.610194 2.850717 0.000000 6 N 5.944297 5.189393 6.201463 3.088762 1.350511 7 N 7.641695 5.330650 5.675157 4.511354 2.192188 8 N 2.555866 5.269779 7.405370 2.758807 4.378926 9 N 9.348888 12.696703 13.139720 9.008784 10.166165 10 C 7.225572 5.848975 6.187453 4.073595 2.083461 11 C 6.605809 4.022489 5.275137 3.821700 1.345608 12 C 4.097185 3.016238 5.833327 2.422493 1.446329 13 C 4.040223 2.886682 4.882603 1.404140 2.500468 14 C 2.848700 3.008574 5.879368 2.440006 3.848131 15 C 3.709993 3.807183 5.598133 2.965086 5.059362 16 C 1.736936 4.234812 7.162244 2.933107 4.268860 17 C 1.714613 6.350143 9.526339 4.978278 5.932725 18 C 2.543103 6.359660 8.774910 4.071677 5.345651 19 C 8.188573 11.580413 12.240351 7.974174 9.167079 20 C 3.982673 7.642019 9.470751 4.747311 6.054194 21 C 4.698957 8.732468 10.827292 6.069477 7.046531 22 C 6.073499 9.957267 11.622550 6.956130 7.955139 23 C 6.764345 10.223627 11.202538 6.760971 8.001295 24 C 6.296864 9.315268 9.897572 5.604896 7.142331 25 C 4.981565 7.996718 8.961421 4.467396 6.121087 26 C 5.270719 2.374978 3.627081 2.360000 3.019316 27 C 6.426426 3.624426 2.348559 2.650228 3.666260 28 C 7.596906 4.078193 1.344879 4.035885 4.684289 29 C 7.846448 3.617394 2.352892 4.949727 5.157288 30 C 6.935152 2.343667 3.610234 4.800086 4.717099 31 C 5.615205 1.354384 4.068939 3.688427 3.684812 32 H 8.012124 6.924134 6.830591 4.797300 3.125663 33 H 6.788423 3.416061 5.089845 4.313283 2.136017 34 H 4.100454 4.781600 5.740355 0.978328 3.246018 35 H 2.847264 2.292595 6.232137 3.357186 4.113355 36 H 2.448581 7.262249 10.606246 6.042438 6.858767 37 H 4.422962 8.743590 11.358335 6.571862 7.297133 38 H 6.769834 10.818998 12.671047 7.976996 8.802479 39 H 7.122151 9.754374 9.734775 5.793272 7.469978 40 H 4.926361 7.378126 7.952276 3.621295 5.626832 41 H 6.561477 4.513708 2.589763 2.250689 3.782020 42 H 8.879777 4.504690 2.597756 5.994091 6.126726 43 H 7.378184 2.555569 4.510007 5.769765 5.446697 44 H 4.162309 2.317292 6.157994 3.361962 2.072440 45 H 3.505898 3.845949 6.772836 2.721745 2.044298 46 H 4.203328 4.649930 5.470167 2.631896 5.189417 47 H 3.454375 4.388059 6.574072 3.946818 5.962560 48 H 4.606292 3.465090 4.884174 3.368143 5.264402 6 7 8 9 10 6 N 0.000000 7 N 2.262338 0.000000 8 N 4.445635 6.438283 0.000000 9 N 9.178261 11.269532 7.632747 0.000000 10 C 1.321844 1.358114 5.742080 9.954883 0.000000 11 C 2.203391 1.322485 5.669998 11.340990 2.087419 12 C 2.435060 3.603337 3.372703 10.042226 3.474157 13 C 3.300175 4.421378 2.968428 10.008787 4.296873 14 C 4.612485 5.902718 2.477681 10.051759 5.733629 15 C 5.745904 6.944532 3.175657 10.371026 6.793887 16 C 4.717348 6.437034 1.305197 8.894376 5.990715 17 C 6.041278 8.049481 2.306673 7.760089 7.357482 18 C 5.248801 7.375152 1.378617 6.862372 6.555917 19 C 8.245526 10.394636 6.486880 1.163189 9.107221 20 C 5.634725 7.874131 2.462877 5.393084 6.859697 21 C 6.544425 8.796842 3.731745 4.832409 7.724270 22 C 7.267254 9.518670 4.877264 3.510298 8.339602 23 C 7.192973 9.406552 5.090003 2.592243 8.173716 24 C 6.372978 8.546673 4.253001 3.510883 7.357217 25 C 5.542681 7.742904 2.872361 4.833572 6.660287 26 C 4.027985 4.382671 4.425663 11.342878 4.662979 27 C 4.402921 4.500640 5.180719 11.506839 4.791389 28 C 5.488991 5.079152 6.530478 12.819858 5.639717 29 C 6.181301 5.531496 7.207275 13.912891 6.311272 30 C 5.921026 5.431557 6.689650 13.787643 6.213846 31 C 4.913311 4.876467 5.364925 12.569378 5.439086 32 H 2.101180 2.151220 6.362807 9.659025 1.081959 33 H 3.232309 2.149377 6.164064 12.285418 3.147258 34 H 3.260437 5.051282 1.905206 8.160874 4.406257 35 H 5.085962 6.130942 3.321459 10.947060 6.144123 36 H 6.913589 8.940856 3.350750 7.716809 8.213681 37 H 6.911821 9.116568 4.071758 5.636062 8.114844 38 H 8.096268 10.327088 5.835056 3.493105 9.136120 39 H 6.633455 8.696194 4.893309 3.494522 7.498620 40 H 5.136019 7.231869 2.527996 5.647347 6.231570 41 H 4.194016 4.572616 4.922315 10.697200 4.598279 42 H 7.129305 6.258546 8.280401 14.913929 7.137225 43 H 6.717735 6.098681 7.451988 14.702134 6.981393 44 H 3.262096 3.955986 4.083897 10.972647 4.118165 45 H 2.523833 4.187359 2.762533 9.217035 3.751993 46 H 5.650424 6.982567 2.995052 9.646568 6.684314 47 H 6.643994 7.931639 3.474167 10.553668 7.753435 48 H 6.090597 6.954846 4.182285 11.333421 6.996731 11 12 13 14 15 11 C 0.000000 12 C 2.523767 0.000000 13 C 3.390560 1.554245 0.000000 14 C 4.797544 2.543710 1.565895 0.000000 15 C 5.899033 3.919076 2.564428 1.534532 0.000000 16 C 5.454669 2.970897 2.523148 1.504446 2.480935 17 C 7.220808 4.795616 4.820001 3.915656 4.669482 18 C 6.679065 4.387954 4.269896 3.670833 4.347571 19 C 10.379553 8.965434 8.925176 8.920310 9.269117 20 C 7.393535 5.366207 5.281272 4.933595 5.481097 21 C 8.379209 6.407750 6.525935 6.145482 6.771275 22 C 9.258502 7.486595 7.592143 7.344064 7.888652 23 C 9.262695 7.677643 7.626428 7.543629 7.939306 24 C 8.380714 6.834823 6.596004 6.600071 6.878762 25 C 7.405114 5.637818 5.341380 5.238163 5.567470 26 C 3.317059 2.518567 1.525106 2.537907 2.997648 27 C 3.747292 3.587752 2.534504 3.622738 3.664646 28 C 4.412019 4.729523 3.809667 4.770254 4.655525 29 C 4.713275 5.089960 4.354631 5.126232 5.093292 30 C 4.372593 4.400285 3.851902 4.424685 4.633452 31 C 3.677038 3.114363 2.565018 3.128042 3.614091 32 H 3.132438 4.461087 5.221963 6.637967 7.645512 33 H 1.081057 2.858661 3.597312 4.872450 5.921376 34 H 4.408132 2.664479 1.923528 2.471005 3.068912 35 H 4.905634 2.734851 2.168251 1.093423 2.154440 36 H 8.141132 5.755463 5.879985 4.951747 5.667315 37 H 8.619659 6.560883 6.817885 6.311072 7.047321 38 H 10.093392 8.346888 8.553362 8.274395 8.866658 39 H 8.632200 7.291962 6.937424 7.076366 7.221729 40 H 6.860775 5.153381 4.626977 4.615928 4.797159 41 H 4.040527 3.828168 2.725836 3.862405 3.818325 42 H 5.546064 6.138205 5.438509 6.176848 6.056626 43 H 5.015623 5.081359 4.701447 5.100084 5.345641 44 H 2.718513 1.091103 2.189981 2.812294 4.224051 45 H 3.300041 1.091281 2.177402 2.732070 4.178939 46 H 6.087598 4.227576 2.788348 2.170320 1.092497 47 H 6.848305 4.710675 3.515205 2.171477 1.092983 48 H 5.881359 4.241535 2.832399 2.175192 1.092691 16 17 18 19 20 16 C 0.000000 17 C 2.432961 0.000000 18 C 2.229738 1.371883 0.000000 19 C 7.740585 6.610534 5.699188 0.000000 20 C 3.597372 2.535568 1.469376 4.229896 0.000000 21 C 4.721939 3.028871 2.502567 3.717735 1.403210 22 C 5.978798 4.406356 3.774162 2.452358 2.424857 23 C 6.327877 5.206406 4.270142 1.429054 2.800842 24 C 5.546248 4.943807 3.764621 2.452472 2.425211 25 C 4.162820 3.763320 2.486918 3.718462 1.402558 26 C 3.865753 6.249746 5.755994 10.288049 6.761821 27 C 4.872215 7.236910 6.549760 10.517405 7.364173 28 C 6.127132 8.530304 7.902907 11.851604 8.744087 29 C 6.579866 8.994129 8.553352 12.905031 9.545595 30 C 5.876200 8.226807 7.968182 12.728511 9.096571 31 C 4.535125 6.865473 6.616445 11.489284 7.769131 32 H 6.776569 7.958347 7.068516 8.905276 7.162200 33 H 5.732204 7.631263 7.224861 11.293949 8.087594 34 H 2.423699 4.173543 3.157021 7.097557 3.770064 35 H 2.119471 4.265410 4.333029 9.802107 5.702433 36 H 3.491636 1.080609 2.216080 6.607121 2.940694 37 H 4.827410 2.742360 2.729332 4.583216 2.163303 38 H 6.865663 5.069521 4.647884 2.675388 3.408059 39 H 6.188655 5.882585 4.634044 2.675960 3.408508 40 H 3.786353 4.034398 2.688171 4.592444 2.152691 41 H 4.887805 7.130704 6.268195 9.750674 6.895901 42 H 7.643956 10.060663 9.629613 13.922086 10.615673 43 H 6.522799 8.790402 8.672502 13.624882 9.875655 44 H 3.382867 5.148047 5.010743 9.879633 6.129463 45 H 2.557451 3.933934 3.540390 8.126449 4.482897 46 H 2.767183 4.793390 4.189429 8.581760 5.088294 47 H 2.689334 4.476548 4.395631 9.442672 5.584971 48 H 3.436144 5.704092 5.404083 10.247570 6.528951 21 22 23 24 25 21 C 0.000000 22 C 1.385209 0.000000 23 C 2.411737 1.402860 0.000000 24 C 2.790603 2.428419 1.401897 0.000000 25 C 2.415798 2.790342 2.411599 1.386199 0.000000 26 C 8.034319 9.074947 9.029022 7.921040 6.711409 27 C 8.696131 9.603102 9.357116 8.135396 7.051744 28 C 10.079488 10.986420 10.715665 9.471814 8.412799 29 C 10.844850 11.851358 11.706704 10.517305 9.376995 30 C 10.330368 11.436946 11.455337 10.360608 9.131191 31 C 8.976976 10.107560 10.187758 9.145705 7.884478 32 H 7.935294 8.383270 8.113800 7.352307 6.846275 33 H 9.100099 10.064456 10.126702 9.228124 8.172269 34 H 5.100632 5.996134 5.843908 4.727980 3.534028 35 H 6.802686 8.072756 8.402466 7.546541 6.171813 36 H 2.933583 4.253494 5.275211 5.287644 4.290581 37 H 1.085036 2.133063 3.389820 3.875407 3.404229 38 H 2.147075 1.084645 2.159681 3.410928 3.874960 39 H 3.875374 3.411201 2.158890 1.084778 2.148267 40 H 3.397885 3.874530 3.394852 2.142647 1.084213 41 H 8.245483 9.037922 8.660792 7.387141 6.404654 42 H 11.921964 12.917375 12.743668 11.533575 10.415239 43 H 11.063306 12.222013 12.323168 11.274065 10.012006 44 H 7.092420 8.249696 8.562638 7.787445 6.552765 45 H 5.421778 6.521265 6.820052 6.102648 4.914233 46 H 6.444789 7.433855 7.314686 6.158403 4.926700 47 H 6.781911 7.940305 8.097668 7.133708 5.820142 48 H 7.834026 8.938407 8.940231 7.828369 6.545152 26 27 28 29 30 26 C 0.000000 27 C 1.395944 0.000000 28 C 2.410239 1.386652 0.000000 29 C 2.829623 2.430605 1.386277 0.000000 30 C 2.445995 2.787205 2.382680 1.391453 0.000000 31 C 1.396887 2.381010 2.724098 2.396965 1.385657 32 H 5.632269 5.621860 6.442915 7.204797 7.213741 33 H 3.168144 3.697519 4.111055 4.101887 3.620077 34 H 3.196256 3.612158 4.997155 5.879882 5.636135 35 H 2.766083 4.044141 5.002596 5.060600 4.107344 36 H 7.304627 8.313541 9.601839 10.035443 9.223822 37 H 8.338111 9.141403 10.512083 11.163950 10.524923 38 H 10.052874 10.626778 12.012416 12.847985 12.387386 39 H 8.143527 8.172838 9.454556 10.592242 10.577558 40 H 5.893677 6.117104 7.455149 8.468188 8.314479 41 H 2.147649 1.082742 2.148189 3.405845 3.869853 42 H 3.913590 3.407346 2.149219 1.084154 2.164584 43 H 3.413292 3.871114 3.380483 2.164461 1.084435 44 H 2.745298 3.996090 4.936647 4.994640 4.059340 45 H 3.463097 4.490999 5.717361 6.142406 5.437845 46 H 3.322801 3.652220 4.730469 5.434683 5.217826 47 H 4.007453 4.727076 5.637871 5.957681 5.402621 48 H 2.666743 3.193915 3.927756 4.232522 3.842044 31 32 33 34 35 31 C 0.000000 32 H 6.476879 0.000000 33 H 3.114768 4.163375 0.000000 34 H 4.435401 5.038084 4.984199 0.000000 35 H 2.835497 7.123312 4.775196 3.474480 0.000000 36 H 7.864471 8.765512 8.555901 5.216531 5.208835 37 H 9.147812 8.392042 9.274702 5.628667 6.815315 38 H 11.041784 9.137292 10.902590 7.019437 8.940517 39 H 9.440314 7.405276 9.505181 5.017690 8.085003 40 H 7.127568 6.484886 7.589658 2.751671 5.632428 41 H 3.369689 5.285354 4.258726 3.172950 4.523696 42 H 3.390756 7.986486 4.869148 6.934056 6.067497 43 H 2.136520 8.001953 4.119662 6.557395 4.579868 44 H 2.812868 5.156075 2.676308 3.644264 2.556317 45 H 4.109326 4.602183 3.786561 2.557422 3.020435 46 H 4.245141 7.428797 6.264312 2.649751 3.063061 47 H 4.425965 8.602809 6.837337 3.876408 2.513060 48 H 3.061107 7.891687 5.744973 3.745486 2.475490 36 37 38 39 40 36 H 0.000000 37 H 2.315879 0.000000 38 H 4.713646 2.456793 0.000000 39 H 6.301111 4.960149 4.306830 0.000000 40 H 4.762352 4.301304 4.959160 2.472138 0.000000 41 H 8.207875 8.801559 10.083426 7.322953 5.425027 42 H 11.098059 12.247026 13.919366 11.566912 9.486063 43 H 9.738590 11.174868 13.141300 11.543023 9.236750 44 H 6.041235 7.104417 9.056374 8.302429 6.113079 45 H 4.841415 5.524370 7.339079 6.674010 4.605232 46 H 5.802851 6.878767 8.458520 6.386151 4.048853 47 H 5.364655 6.965493 8.868657 7.553609 5.164573 48 H 6.698913 8.112182 9.926999 8.094724 5.708911 41 42 43 44 45 41 H 0.000000 42 H 4.291538 0.000000 43 H 4.953844 2.522157 0.000000 44 H 4.481214 5.994941 4.538220 0.000000 45 H 4.566557 7.201721 6.089605 1.771845 0.000000 46 H 3.493866 6.388764 6.052302 4.767234 4.411260 47 H 4.896862 6.870824 5.981460 4.906001 4.824138 48 H 3.559827 5.128584 4.537244 4.413917 4.738966 46 47 48 46 H 0.000000 47 H 1.775270 0.000000 48 H 1.774984 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292227 0.0722902 0.0655503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2654350452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.001839 -0.000661 0.000816 Rot= 1.000000 0.000014 -0.000002 -0.000055 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3172 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2460 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003732 A.U. after 8 cycles NFock= 8 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 -0.000123122 -0.000060216 -0.000014485 2 9 0.000009958 -0.000000646 0.000014196 3 9 0.000006554 -0.000005580 0.000005772 4 8 -0.000059757 -0.000104747 0.000198684 5 7 0.000070384 0.000062320 -0.000018346 6 7 0.000002806 -0.000082523 0.000068305 7 7 -0.000015761 0.000059622 -0.000068310 8 7 -0.000071068 -0.000064418 -0.000070859 9 7 0.000056056 -0.000005716 0.000042361 10 6 -0.000126851 -0.000054400 -0.000025838 11 6 0.000076494 0.000045930 -0.000010912 12 6 0.000000303 -0.000036147 0.000034805 13 6 0.000029965 0.000021080 0.000007121 14 6 -0.000133791 0.000040664 0.000022038 15 6 0.000053362 0.000024635 -0.000004778 16 6 0.000262993 0.000062743 0.000005939 17 6 0.000016308 0.000066601 0.000034498 18 6 -0.000028269 -0.000011858 -0.000022689 19 6 -0.000095225 -0.000005062 -0.000077596 20 6 -0.000053731 0.000003065 0.000035557 21 6 -0.000009221 -0.000004389 0.000028816 22 6 -0.000019549 0.000004096 0.000041468 23 6 0.000027264 0.000008411 0.000014484 24 6 0.000034101 -0.000008857 -0.000028989 25 6 0.000076691 -0.000033105 -0.000020000 26 6 -0.000028658 0.000023823 0.000041110 27 6 -0.000005143 0.000012302 -0.000019304 28 6 0.000041205 -0.000019062 0.000010213 29 6 -0.000066072 0.000020874 0.000013327 30 6 0.000017103 0.000007238 -0.000042703 31 6 0.000047797 -0.000046178 0.000040898 32 1 -0.000010703 -0.000005349 -0.000004604 33 1 -0.000002288 0.000006211 0.000018990 34 1 0.000035063 0.000093094 -0.000208591 35 1 -0.000019158 -0.000058725 -0.000008307 36 1 0.000018443 0.000018840 0.000016534 37 1 0.000009189 -0.000005702 0.000001085 38 1 -0.000010849 0.000006835 -0.000003669 39 1 -0.000000519 -0.000000049 -0.000009157 40 1 -0.000009244 0.000011588 0.000005677 41 1 0.000010685 -0.000005976 -0.000013088 42 1 0.000002712 0.000002506 -0.000006677 43 1 0.000002417 0.000000120 0.000008554 44 1 0.000007634 -0.000010443 -0.000007332 45 1 -0.000016076 0.000011962 -0.000017965 46 1 -0.000011682 -0.000007344 -0.000001785 47 1 0.000002620 0.000016093 0.000003179 48 1 -0.000001368 0.000005839 -0.000007626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262993 RMS 0.000050739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230420 RMS 0.000028998 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= -5.02D-06 DEPred=-5.20D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 1.2757D-01 5.7564D-02 Trust test= 9.66D-01 RLast= 1.92D-02 DXMaxT set to 7.59D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00311 0.00331 0.00625 0.00803 Eigenvalues --- 0.00932 0.01160 0.01275 0.01556 0.01602 Eigenvalues --- 0.01791 0.01865 0.02052 0.02067 0.02077 Eigenvalues --- 0.02129 0.02138 0.02151 0.02173 0.02174 Eigenvalues --- 0.02175 0.02197 0.02204 0.02210 0.02225 Eigenvalues --- 0.02229 0.02235 0.02245 0.02255 0.02260 Eigenvalues --- 0.02355 0.02479 0.02487 0.02648 0.02968 Eigenvalues --- 0.03368 0.04469 0.04624 0.05020 0.05410 Eigenvalues --- 0.05554 0.05610 0.05853 0.05944 0.06151 Eigenvalues --- 0.06909 0.08212 0.08543 0.09602 0.12725 Eigenvalues --- 0.15692 0.15768 0.15932 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16147 0.17065 0.18197 Eigenvalues --- 0.18912 0.19223 0.21195 0.21855 0.22035 Eigenvalues --- 0.22389 0.22885 0.23277 0.23425 0.23658 Eigenvalues --- 0.23947 0.24276 0.24600 0.24941 0.24981 Eigenvalues --- 0.25008 0.25010 0.25121 0.25820 0.26188 Eigenvalues --- 0.27527 0.27785 0.29094 0.29966 0.30404 Eigenvalues --- 0.30799 0.32379 0.33390 0.34396 0.34458 Eigenvalues --- 0.34530 0.34592 0.34674 0.34793 0.35327 Eigenvalues --- 0.35414 0.35435 0.35449 0.35485 0.35491 Eigenvalues --- 0.35670 0.35799 0.35856 0.35943 0.36103 Eigenvalues --- 0.38615 0.39661 0.40923 0.41622 0.42341 Eigenvalues --- 0.42870 0.42965 0.45367 0.45868 0.46516 Eigenvalues --- 0.46624 0.46753 0.46901 0.47332 0.47639 Eigenvalues --- 0.47690 0.48000 0.48881 0.50717 0.52084 Eigenvalues --- 0.52367 0.53936 0.54367 0.56744 0.59373 Eigenvalues --- 0.63032 0.63829 1.25856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.18206859D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28531 -0.06316 0.12880 0.11893 -0.31242 RFO-DIIS coefs: 0.05181 -0.05623 -0.09295 -0.04901 -0.01108 Iteration 1 RMS(Cart)= 0.00310743 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28233 0.00010 -0.00022 0.00043 0.00021 3.28255 R2 3.24015 0.00002 0.00003 0.00001 0.00004 3.24019 R3 2.55942 -0.00000 0.00015 -0.00006 0.00009 2.55950 R4 2.54145 0.00000 -0.00016 0.00003 -0.00013 2.54133 R5 2.65344 -0.00002 -0.00016 0.00003 -0.00013 2.65331 R6 1.84877 -0.00023 -0.00006 -0.00042 -0.00048 1.84829 R7 2.55210 -0.00004 -0.00003 -0.00012 -0.00015 2.55194 R8 2.54283 0.00005 0.00012 0.00012 0.00025 2.54307 R9 2.73317 0.00001 -0.00018 0.00015 -0.00003 2.73314 R10 2.49792 -0.00003 0.00005 -0.00008 -0.00003 2.49789 R11 2.56646 0.00005 -0.00008 0.00017 0.00009 2.56655 R12 2.49913 -0.00008 -0.00007 -0.00016 -0.00024 2.49890 R13 2.46646 -0.00006 0.00006 -0.00008 -0.00002 2.46645 R14 2.60521 0.00003 -0.00012 0.00012 0.00001 2.60522 R15 2.19811 0.00007 -0.00005 0.00010 0.00005 2.19816 R16 2.04461 -0.00001 0.00001 -0.00006 -0.00005 2.04456 R17 2.04290 -0.00001 0.00003 -0.00007 -0.00004 2.04286 R18 2.93710 -0.00002 0.00002 0.00005 0.00007 2.93717 R19 2.06189 -0.00001 0.00004 -0.00010 -0.00006 2.06182 R20 2.06222 -0.00002 0.00010 -0.00016 -0.00006 2.06216 R21 2.95911 0.00001 -0.00002 0.00021 0.00019 2.95931 R22 2.88203 -0.00005 0.00028 -0.00018 0.00010 2.88213 R23 2.89984 -0.00002 0.00004 -0.00010 -0.00006 2.89979 R24 2.84299 -0.00002 -0.00009 0.00004 -0.00005 2.84294 R25 2.06627 -0.00002 0.00005 -0.00014 -0.00009 2.06618 R26 2.06452 -0.00000 0.00001 -0.00001 0.00001 2.06453 R27 2.06544 -0.00001 0.00000 -0.00009 -0.00009 2.06535 R28 2.06489 0.00001 -0.00001 0.00006 0.00005 2.06494 R29 2.59248 -0.00000 0.00006 -0.00002 0.00003 2.59252 R30 2.04205 0.00000 0.00000 0.00002 0.00002 2.04207 R31 2.77672 0.00004 -0.00003 0.00012 0.00010 2.77681 R32 2.70052 -0.00004 0.00007 -0.00024 -0.00016 2.70036 R33 2.65168 0.00003 -0.00003 0.00019 0.00016 2.65184 R34 2.65045 0.00007 -0.00008 0.00034 0.00026 2.65071 R35 2.61767 -0.00001 -0.00004 -0.00006 -0.00010 2.61757 R36 2.05042 -0.00001 0.00002 -0.00005 -0.00003 2.05039 R37 2.65102 0.00004 -0.00001 0.00024 0.00022 2.65125 R38 2.04968 -0.00000 0.00002 0.00000 0.00002 2.04970 R39 2.64920 0.00003 -0.00005 0.00016 0.00011 2.64931 R40 2.61954 -0.00001 -0.00001 -0.00008 -0.00009 2.61944 R41 2.04993 0.00000 0.00002 0.00003 0.00005 2.04998 R42 2.04887 -0.00001 0.00001 -0.00003 -0.00002 2.04884 R43 2.63795 0.00003 -0.00004 0.00009 0.00005 2.63800 R44 2.63973 -0.00008 0.00005 -0.00019 -0.00014 2.63960 R45 2.62039 -0.00001 0.00006 0.00001 0.00007 2.62046 R46 2.04608 0.00001 -0.00003 0.00004 0.00001 2.04610 R47 2.61968 0.00004 -0.00004 0.00016 0.00012 2.61981 R48 2.62947 -0.00003 0.00003 -0.00010 -0.00008 2.62939 R49 2.04875 0.00001 -0.00001 0.00004 0.00003 2.04879 R50 2.61851 0.00002 -0.00007 0.00006 -0.00001 2.61850 R51 2.04928 -0.00001 0.00001 -0.00003 -0.00001 2.04927 A1 1.56449 -0.00002 0.00001 -0.00003 -0.00001 1.56448 A2 1.85533 -0.00000 0.00064 -0.00036 0.00028 1.85561 A3 1.91323 0.00006 -0.00016 0.00039 0.00023 1.91346 A4 2.11237 -0.00009 0.00049 -0.00068 -0.00019 2.11218 A5 2.25721 0.00003 -0.00029 0.00027 -0.00002 2.25720 A6 1.78807 -0.00010 0.00024 -0.00065 -0.00040 1.78767 A7 1.78508 -0.00006 0.00022 -0.00046 -0.00025 1.78483 A8 1.96062 -0.00000 -0.00009 -0.00005 -0.00014 1.96048 A9 2.00991 0.00010 -0.00026 0.00070 0.00043 2.01034 A10 2.12161 -0.00005 0.00011 -0.00040 -0.00029 2.12132 A11 2.15164 -0.00005 0.00015 -0.00030 -0.00014 2.15150 A12 1.92848 -0.00000 -0.00004 0.00002 -0.00001 1.92847 A13 2.14621 -0.00000 0.00006 -0.00007 -0.00002 2.14619 A14 2.20843 0.00000 -0.00001 0.00004 0.00003 2.20847 A15 1.96935 -0.00002 0.00022 -0.00015 0.00007 1.96942 A16 1.89741 0.00000 -0.00028 0.00031 0.00003 1.89744 A17 1.85872 0.00002 0.00032 0.00006 0.00038 1.85910 A18 1.92923 0.00001 -0.00027 0.00015 -0.00012 1.92911 A19 1.91181 -0.00000 -0.00000 -0.00016 -0.00016 1.91164 A20 1.89475 -0.00000 0.00002 -0.00021 -0.00019 1.89456 A21 1.91702 0.00002 0.00007 0.00019 0.00026 1.91729 A22 1.92615 -0.00002 0.00012 -0.00030 -0.00018 1.92597 A23 1.87235 -0.00000 0.00012 -0.00004 0.00008 1.87243 A24 1.90633 0.00000 -0.00014 0.00015 0.00000 1.90633 A25 1.91540 -0.00002 0.00002 -0.00009 -0.00007 1.91533 A26 1.92642 0.00002 -0.00018 0.00009 -0.00009 1.92633 A27 1.94786 -0.00003 0.00014 -0.00055 -0.00041 1.94745 A28 1.92878 -0.00005 0.00015 -0.00064 -0.00049 1.92829 A29 1.88358 0.00005 -0.00025 0.00087 0.00061 1.88419 A30 1.91013 0.00006 -0.00028 0.00053 0.00025 1.91038 A31 1.90200 -0.00002 0.00013 -0.00022 -0.00010 1.90191 A32 1.89025 -0.00000 0.00011 0.00004 0.00016 1.89041 A33 1.92468 0.00002 -0.00014 0.00018 0.00004 1.92472 A34 1.92578 -0.00002 0.00007 -0.00022 -0.00015 1.92562 A35 1.93122 -0.00000 0.00011 -0.00004 0.00007 1.93129 A36 1.89618 -0.00000 -0.00002 0.00003 0.00000 1.89618 A37 1.89610 -0.00000 -0.00010 0.00011 0.00001 1.89611 A38 1.88898 0.00001 0.00009 -0.00006 0.00003 1.88901 A39 1.98191 0.00000 0.00009 -0.00003 0.00006 1.98197 A40 2.14410 -0.00007 0.00045 -0.00036 0.00008 2.14419 A41 2.15684 0.00006 -0.00052 0.00038 -0.00014 2.15670 A42 1.92810 -0.00000 -0.00009 -0.00000 -0.00009 1.92801 A43 2.10537 0.00002 -0.00006 0.00011 0.00006 2.10543 A44 2.24945 -0.00002 0.00014 -0.00013 0.00001 2.24946 A45 1.98955 0.00001 0.00008 0.00012 0.00020 1.98975 A46 2.08882 0.00000 -0.00012 0.00002 -0.00010 2.08872 A47 2.20472 -0.00002 0.00004 -0.00013 -0.00009 2.20463 A48 2.11494 0.00002 0.00004 0.00001 0.00006 2.11500 A49 2.09373 -0.00002 -0.00003 -0.00012 -0.00015 2.09358 A50 2.07451 0.00000 -0.00001 0.00011 0.00009 2.07461 A51 2.10883 -0.00000 0.00001 -0.00007 -0.00006 2.10877 A52 2.09859 0.00001 -0.00003 0.00014 0.00011 2.09870 A53 2.07562 -0.00000 0.00002 -0.00007 -0.00005 2.07557 A54 2.09036 -0.00001 0.00005 -0.00015 -0.00009 2.09027 A55 2.09909 -0.00001 0.00007 -0.00015 -0.00008 2.09901 A56 2.09369 0.00002 -0.00012 0.00030 0.00018 2.09387 A57 2.09413 -0.00001 0.00003 -0.00012 -0.00009 2.09404 A58 2.09547 -0.00002 0.00009 -0.00021 -0.00011 2.09535 A59 2.09358 0.00003 -0.00013 0.00033 0.00020 2.09378 A60 2.09013 -0.00002 0.00011 -0.00025 -0.00014 2.09000 A61 2.09364 0.00002 -0.00012 0.00028 0.00016 2.09379 A62 2.09941 0.00000 0.00001 -0.00003 -0.00002 2.09939 A63 2.10892 0.00000 -0.00004 0.00003 -0.00001 2.10891 A64 2.08331 -0.00001 -0.00001 -0.00001 -0.00002 2.08329 A65 2.09092 0.00001 0.00005 -0.00002 0.00003 2.09095 A66 2.09987 0.00005 -0.00006 0.00028 0.00022 2.10008 A67 2.14158 -0.00005 0.00009 -0.00023 -0.00014 2.14144 A68 2.04167 -0.00000 -0.00002 -0.00005 -0.00007 2.04160 A69 2.09502 0.00000 0.00003 0.00002 0.00005 2.09507 A70 2.08676 0.00002 -0.00014 0.00012 -0.00002 2.08674 A71 2.10141 -0.00002 0.00011 -0.00015 -0.00003 2.10137 A72 2.06960 -0.00001 0.00008 -0.00004 0.00003 2.06963 A73 2.07630 0.00002 -0.00003 0.00012 0.00009 2.07639 A74 2.13728 -0.00001 -0.00004 -0.00007 -0.00012 2.13717 A75 2.06187 -0.00000 0.00002 0.00005 0.00007 2.06194 A76 2.10173 -0.00000 -0.00008 -0.00003 -0.00010 2.10163 A77 2.11959 0.00000 0.00005 -0.00002 0.00003 2.11962 A78 2.08281 -0.00001 0.00001 -0.00007 -0.00007 2.08274 A79 2.11899 0.00001 0.00004 0.00004 0.00008 2.11906 A80 2.08139 -0.00000 -0.00004 0.00003 -0.00001 2.08138 A81 2.08312 -0.00003 0.00007 -0.00018 -0.00011 2.08301 A82 2.05234 0.00001 -0.00007 0.00005 -0.00002 2.05231 A83 2.14772 0.00002 0.00001 0.00013 0.00013 2.14786 A84 3.14144 0.00000 0.00072 -0.00051 0.00021 3.14165 A85 3.14264 -0.00005 0.00010 -0.00148 -0.00138 3.14126 D1 -0.00005 0.00006 -0.00067 0.00278 0.00211 0.00206 D2 3.11473 0.00005 -0.00024 0.00247 0.00223 3.11696 D3 0.00779 -0.00006 0.00042 -0.00249 -0.00207 0.00572 D4 -3.11134 -0.00003 0.00051 -0.00152 -0.00101 -3.11235 D5 1.28005 0.00001 0.00044 0.00040 0.00084 1.28090 D6 -0.82274 0.00001 0.00049 0.00029 0.00078 -0.82195 D7 -2.92217 0.00000 0.00057 0.00038 0.00095 -2.92122 D8 0.00159 -0.00000 -0.00021 0.00004 -0.00017 0.00142 D9 3.11632 -0.00000 0.00132 -0.00048 0.00084 3.11716 D10 -0.00236 0.00000 0.00044 0.00010 0.00055 -0.00181 D11 -3.13276 0.00001 -0.00038 0.00053 0.00015 -3.13261 D12 -3.11419 0.00001 -0.00127 0.00070 -0.00057 -3.11476 D13 0.03859 0.00001 -0.00210 0.00113 -0.00097 0.03762 D14 -1.55913 0.00001 0.00208 0.00095 0.00303 -1.55610 D15 2.57742 0.00002 0.00247 0.00064 0.00311 2.58054 D16 0.53893 0.00001 0.00242 0.00070 0.00312 0.54205 D17 1.54974 0.00001 0.00395 0.00031 0.00427 1.55401 D18 -0.59688 0.00002 0.00435 0.00000 0.00435 -0.59254 D19 -2.63538 0.00001 0.00429 0.00006 0.00435 -2.63103 D20 -0.00037 0.00000 -0.00008 -0.00017 -0.00025 -0.00062 D21 3.13361 0.00000 0.00017 0.00009 0.00026 3.13387 D22 -0.00098 -0.00000 0.00034 0.00023 0.00057 -0.00041 D23 -3.13482 -0.00000 0.00008 -0.00004 0.00004 -3.13477 D24 0.00196 0.00000 -0.00045 -0.00019 -0.00065 0.00131 D25 3.13187 -0.00001 0.00041 -0.00064 -0.00023 3.13164 D26 -0.00776 -0.00005 0.00072 -0.00226 -0.00153 -0.00929 D27 -3.12231 -0.00003 0.00027 -0.00193 -0.00166 -3.12397 D28 0.01411 0.00000 -0.00039 0.00028 -0.00011 0.01399 D29 -3.14152 0.00001 -0.00067 0.00098 0.00032 -3.14120 D30 0.92704 0.00001 0.00130 -0.00042 0.00088 0.92791 D31 3.04178 -0.00000 0.00140 -0.00058 0.00082 3.04260 D32 -1.12734 0.00001 0.00110 -0.00044 0.00066 -1.12667 D33 3.05584 0.00001 0.00090 -0.00002 0.00088 3.05672 D34 -1.11260 -0.00001 0.00100 -0.00018 0.00082 -1.11178 D35 1.00147 0.00001 0.00070 -0.00004 0.00066 1.00213 D36 -1.14029 0.00000 0.00075 -0.00029 0.00047 -1.13982 D37 0.97446 -0.00001 0.00086 -0.00044 0.00041 0.97487 D38 3.08852 0.00000 0.00056 -0.00030 0.00025 3.08878 D39 -1.05944 -0.00001 0.00038 0.00042 0.00080 -1.05864 D40 1.07042 0.00001 0.00023 0.00027 0.00050 1.07092 D41 3.13435 0.00001 0.00030 0.00047 0.00077 3.13512 D42 3.11456 -0.00002 0.00031 0.00028 0.00058 3.11514 D43 -1.03877 -0.00000 0.00016 0.00012 0.00028 -1.03849 D44 1.02516 -0.00000 0.00023 0.00033 0.00056 1.02572 D45 1.00721 -0.00001 0.00049 0.00024 0.00073 1.00793 D46 3.13707 0.00001 0.00033 0.00009 0.00042 3.13749 D47 -1.08219 0.00001 0.00041 0.00029 0.00070 -1.08149 D48 -0.01095 -0.00001 -0.00070 0.00051 -0.00020 -0.01115 D49 -3.13913 -0.00001 -0.00095 -0.00000 -0.00095 -3.14008 D50 2.07105 0.00001 -0.00054 0.00067 0.00013 2.07118 D51 -1.05713 0.00001 -0.00078 0.00016 -0.00063 -1.05776 D52 -2.11022 0.00001 -0.00082 0.00084 0.00003 -2.11019 D53 1.04478 0.00001 -0.00106 0.00033 -0.00073 1.04406 D54 1.00746 -0.00002 -0.00045 0.00081 0.00037 1.00783 D55 3.10231 -0.00002 -0.00052 0.00082 0.00030 3.10261 D56 -1.09079 -0.00002 -0.00030 0.00058 0.00028 -1.09052 D57 -1.13310 0.00003 -0.00054 0.00163 0.00109 -1.13201 D58 0.96174 0.00003 -0.00062 0.00164 0.00102 0.96276 D59 3.05182 0.00002 -0.00040 0.00140 0.00100 3.05283 D60 3.08595 0.00001 -0.00059 0.00140 0.00081 3.08676 D61 -1.10239 0.00001 -0.00067 0.00141 0.00074 -1.10165 D62 0.98769 -0.00000 -0.00045 0.00117 0.00072 0.98841 D63 2.37116 0.00001 -0.00305 -0.00026 -0.00331 2.36785 D64 -0.79994 -0.00000 -0.00256 -0.00061 -0.00317 -0.80311 D65 -1.76013 -0.00002 -0.00296 -0.00103 -0.00398 -1.76412 D66 1.35196 -0.00004 -0.00247 -0.00138 -0.00385 1.34811 D67 0.31130 -0.00002 -0.00289 -0.00097 -0.00386 0.30744 D68 -2.85979 -0.00003 -0.00241 -0.00132 -0.00373 -2.86352 D69 -0.01387 0.00004 -0.00012 0.00181 0.00169 -0.01217 D70 -3.14033 0.00003 0.00018 0.00105 0.00123 -3.13910 D71 3.10289 0.00001 -0.00021 0.00074 0.00052 3.10341 D72 -0.02357 0.00000 0.00008 -0.00003 0.00006 -0.02351 D73 2.86251 0.00001 0.00082 0.00049 0.00132 2.86383 D74 -0.28011 0.00001 0.00063 0.00075 0.00138 -0.27872 D75 -0.29499 0.00002 0.00051 0.00129 0.00181 -0.29319 D76 2.84558 0.00002 0.00032 0.00155 0.00187 2.84745 D77 3.13057 -0.00000 -0.00020 0.00007 -0.00013 3.13044 D78 -0.02990 0.00000 -0.00018 0.00021 0.00003 -0.02987 D79 -0.01001 -0.00000 -0.00001 -0.00019 -0.00020 -0.01020 D80 3.11270 -0.00000 0.00001 -0.00004 -0.00003 3.11267 D81 -3.13378 0.00000 0.00019 -0.00010 0.00009 -3.13368 D82 -0.00115 0.00000 0.00019 0.00001 0.00020 -0.00095 D83 0.00682 0.00000 0.00000 0.00015 0.00015 0.00697 D84 3.13944 0.00001 0.00001 0.00026 0.00026 3.13970 D85 0.00641 0.00000 -0.00001 0.00008 0.00007 0.00648 D86 3.13842 0.00000 0.00005 0.00010 0.00014 3.13857 D87 -3.11654 -0.00000 -0.00003 -0.00007 -0.00010 -3.11664 D88 0.01547 -0.00000 0.00003 -0.00005 -0.00002 0.01545 D89 3.13847 0.00000 0.00011 0.00008 0.00018 3.13865 D90 0.00048 0.00000 0.00003 0.00007 0.00010 0.00058 D91 0.00643 0.00000 0.00005 0.00006 0.00011 0.00654 D92 -3.13156 0.00000 -0.00002 0.00005 0.00003 -3.13153 D93 3.14158 -0.00000 -0.00011 -0.00011 -0.00023 3.14136 D94 0.00382 -0.00000 -0.00011 -0.00006 -0.00017 0.00366 D95 -0.00362 -0.00000 -0.00004 -0.00011 -0.00015 -0.00376 D96 -3.14138 -0.00000 -0.00004 -0.00005 -0.00008 -3.14146 D97 -0.00010 0.00000 0.00002 -0.00001 0.00001 -0.00008 D98 -3.13268 -0.00000 0.00002 -0.00011 -0.00010 -3.13277 D99 3.13765 -0.00000 0.00002 -0.00006 -0.00005 3.13760 D100 0.00507 -0.00000 0.00001 -0.00017 -0.00016 0.00491 D101 -3.12857 -0.00000 -0.00021 -0.00027 -0.00048 -3.12905 D102 0.01358 -0.00000 -0.00037 -0.00004 -0.00041 0.01317 D103 0.00036 -0.00000 0.00002 0.00021 0.00023 0.00059 D104 -3.14067 0.00000 -0.00014 0.00044 0.00030 -3.14038 D105 -0.01039 0.00001 0.00015 0.00057 0.00072 -0.00967 D106 3.12899 0.00000 0.00019 0.00023 0.00043 3.12942 D107 -3.13900 0.00001 -0.00009 0.00008 -0.00001 -3.13901 D108 0.00039 0.00000 -0.00004 -0.00026 -0.00030 0.00009 D109 3.14073 0.00000 0.00002 -0.00003 -0.00001 3.14072 D110 -0.00081 -0.00000 0.00004 -0.00010 -0.00006 -0.00087 D111 -0.00143 -0.00000 0.00018 -0.00026 -0.00008 -0.00151 D112 3.14022 -0.00000 0.00020 -0.00034 -0.00014 3.14009 D113 -3.14106 0.00000 -0.00005 -0.00004 -0.00009 -3.14115 D114 0.00065 -0.00000 0.00001 -0.00006 -0.00006 0.00059 D115 0.00048 0.00000 -0.00007 0.00004 -0.00004 0.00044 D116 -3.14100 0.00000 -0.00001 0.00001 -0.00000 -3.14100 D117 0.00027 -0.00000 0.00005 -0.00008 -0.00003 0.00024 D118 -3.14065 -0.00000 0.00010 -0.00010 -0.00000 -3.14065 D119 -3.14144 -0.00000 -0.00001 -0.00006 -0.00007 -3.14150 D120 0.00083 -0.00000 0.00003 -0.00007 -0.00004 0.00079 D121 3.13871 -0.00000 0.00005 -0.00013 -0.00008 3.13863 D122 -0.00072 0.00000 0.00000 0.00020 0.00021 -0.00051 D123 -0.00354 -0.00000 0.00001 -0.00011 -0.00011 -0.00365 D124 3.14022 0.00000 -0.00004 0.00022 0.00018 3.14040 Item Value Threshold Converged? Maximum Force 0.000230 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.018768 0.000006 NO RMS Displacement 0.003108 0.000004 NO Predicted change in Energy=-1.075331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968417 7.971074 6.696122 2 9 0 -1.993846 10.817581 2.790560 3 9 0 2.390558 9.346524 -0.041821 4 8 0 1.082407 8.426464 4.479801 5 7 0 1.112512 11.211091 5.093044 6 7 0 2.125004 10.936449 5.943391 7 7 0 2.685948 12.645263 4.570439 8 7 0 -0.489967 7.380756 6.491232 9 7 0 3.769950 4.209884 11.973133 10 6 0 3.041059 11.821511 5.590209 11 6 0 1.464260 12.227714 4.284490 12 6 0 -0.109540 10.437820 5.114736 13 6 0 -0.054016 9.195523 4.182313 14 6 0 -1.354017 8.344797 4.378809 15 6 0 -1.372687 7.120691 3.453653 16 6 0 -1.477062 7.894074 5.808838 17 6 0 -2.185489 7.271301 8.051596 18 6 0 -0.864859 7.028560 7.770299 19 6 0 2.983722 4.689510 11.262586 20 6 0 0.123834 6.434304 8.680552 21 6 0 -0.109118 6.367418 10.062756 22 6 0 0.822256 5.793787 10.912550 23 6 0 2.018084 5.279039 10.389692 24 6 0 2.266472 5.347346 9.011608 25 6 0 1.325233 5.920303 8.170656 26 6 0 0.071168 9.646181 2.730646 27 6 0 1.187558 9.285140 1.974299 28 6 0 1.302391 9.710611 0.659501 29 6 0 0.338798 10.495081 0.044652 30 6 0 -0.779735 10.862203 0.786362 31 6 0 -0.892472 10.436831 2.100279 32 1 0 3.997730 11.877076 6.092481 33 1 0 0.808452 12.628849 3.524461 34 1 0 0.896865 7.979299 5.329651 35 1 0 -2.211794 8.980868 4.144074 36 1 0 -2.736000 7.060601 8.957288 37 1 0 -1.018719 6.782264 10.484414 38 1 0 0.634122 5.749416 11.979844 39 1 0 3.191046 4.949228 8.607298 40 1 0 1.512787 5.966193 7.103787 41 1 0 1.959910 8.671840 2.421154 42 1 0 0.462018 10.808751 -0.985812 43 1 0 -1.566092 11.473899 0.358046 44 1 0 -0.940311 11.088142 4.836650 45 1 0 -0.253075 10.113272 6.146673 46 1 0 -0.493145 6.497713 3.632152 47 1 0 -2.268223 6.521078 3.635278 48 1 0 -1.374916 7.429692 2.405537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.930093 0.000000 3 F 8.718391 5.423042 0.000000 4 O 4.639896 4.246682 4.796127 0.000000 5 N 5.451747 3.886610 5.610423 2.851512 0.000000 6 N 5.941632 5.188391 6.198480 3.086930 1.350429 7 N 7.637958 5.329996 5.678193 4.514180 2.192183 8 N 2.556006 5.269573 7.405569 2.758935 4.381134 9 N 9.348742 12.696561 13.139518 9.008466 10.169292 10 C 7.222375 5.847749 6.186152 4.073778 2.083046 11 C 6.601786 4.022287 5.279797 3.825371 1.345737 12 C 4.093751 3.016061 5.833652 2.422691 1.446315 13 C 4.038842 2.886345 4.882832 1.404069 2.500547 14 C 2.848841 3.007753 5.879393 2.439883 3.848316 15 C 3.712561 3.806905 5.597739 2.964036 5.059169 16 C 1.737049 4.233670 7.162283 2.932689 4.268589 17 C 1.714633 6.347546 9.526288 4.977075 5.928894 18 C 2.543058 6.358388 8.774960 4.071039 5.345208 19 C 8.188358 11.580357 12.240476 7.974083 9.170370 20 C 3.982667 7.641315 9.470948 4.746986 6.055195 21 C 4.699098 8.731609 10.827092 6.068673 7.046388 22 C 6.073552 9.956689 11.622381 6.955496 7.956009 23 C 6.764222 10.223397 11.202662 6.760813 8.003985 24 C 6.296783 9.315322 9.898151 5.605377 7.146347 25 C 4.981500 7.996566 8.962069 4.467910 6.124491 26 C 5.269730 2.374878 3.627111 2.360055 3.018984 27 C 6.426080 3.624360 2.348556 2.650645 3.666264 28 C 7.596485 4.078231 1.344812 4.036350 4.684421 29 C 7.845402 3.617353 2.352951 4.950018 5.157283 30 C 6.933557 2.343686 3.610253 4.800197 4.716973 31 C 5.613491 1.354430 4.068863 3.688340 3.684574 32 H 8.009272 6.922730 6.827618 4.796517 3.125203 33 H 6.783734 3.416457 5.098537 4.318307 2.136105 34 H 4.099721 4.781113 5.740482 0.978073 3.247609 35 H 2.846948 2.291946 6.231939 3.357356 4.114055 36 H 2.448643 7.259080 10.606178 6.041002 6.853466 37 H 4.423319 8.742429 11.357826 6.570655 7.295445 38 H 6.769916 10.818293 12.670623 7.976101 8.802656 39 H 7.122017 9.754749 9.735721 5.794287 7.475374 40 H 4.926147 7.378101 7.953417 3.622632 5.631364 41 H 6.561618 4.513630 2.589768 2.251277 3.782178 42 H 8.878761 4.504700 2.597787 5.994423 6.126787 43 H 7.376145 2.555553 4.510066 5.769773 5.446485 44 H 4.157760 2.317245 6.158523 3.362033 2.072423 45 H 3.501998 3.845755 6.773046 2.721635 2.044546 46 H 4.205434 4.649908 5.470790 2.630770 5.189246 47 H 3.458543 4.387343 6.573313 3.945940 5.962438 48 H 4.608846 3.465417 4.882888 3.366684 5.263931 6 7 8 9 10 6 N 0.000000 7 N 2.262675 0.000000 8 N 4.447602 6.441344 0.000000 9 N 9.182065 11.275219 7.632337 0.000000 10 C 1.321827 1.358162 5.744588 9.960415 0.000000 11 C 2.203611 1.322360 5.672893 11.345353 2.087151 12 C 2.434849 3.603306 3.374182 10.043667 3.473751 13 C 3.298538 4.422528 2.968929 10.008806 4.296216 14 C 4.611742 5.903562 2.477557 10.051184 5.733386 15 C 5.743923 6.945547 3.173912 10.368272 6.792918 16 C 4.716888 6.437241 1.305187 8.893983 5.990490 17 C 6.038062 8.045423 2.306840 7.760025 7.353886 18 C 5.248664 7.375275 1.378622 6.862231 6.556017 19 C 8.249574 10.400361 6.486535 1.163217 9.112880 20 C 5.636137 7.876133 2.462853 5.392893 6.861663 21 C 6.544961 8.797117 3.731981 4.832356 7.724921 22 C 7.268883 9.520422 4.877340 3.510340 8.341693 23 C 7.196340 9.411217 5.089747 2.592183 8.178352 24 C 6.377464 8.553334 4.252647 3.510684 7.363475 25 C 5.546356 7.748432 2.871993 4.833322 6.665360 26 C 4.025515 4.383652 4.425950 11.342747 4.661482 27 C 4.399923 4.502837 5.181067 11.506679 4.789932 28 C 5.486244 5.081520 6.530686 12.819717 5.638328 29 C 6.179035 5.533095 7.207237 13.912770 6.309900 30 C 5.919289 5.432265 6.689543 13.787561 6.212543 31 C 4.911649 4.876879 5.364893 12.569261 5.437795 32 H 2.100978 2.151161 6.365165 9.665392 1.081935 33 H 3.232453 2.149263 6.166856 12.289407 3.147006 34 H 3.260328 5.054546 1.905474 8.160819 4.407726 35 H 5.086223 6.131676 3.321777 10.947042 6.144349 36 H 6.909062 8.934787 3.350909 7.716819 8.208403 37 H 6.910943 9.114516 4.072256 5.636024 8.113510 38 H 8.097333 10.327728 5.835213 3.493369 9.137347 39 H 6.639252 8.705189 4.892844 3.494368 7.506903 40 H 5.140504 7.239070 2.527299 5.647118 6.237891 41 H 4.190688 4.575439 4.922838 10.696991 4.596979 42 H 7.127110 6.260237 8.280315 14.913810 7.135909 43 H 6.716333 6.098868 7.451701 14.702025 6.980130 44 H 3.262521 3.955407 4.084748 10.973896 4.117886 45 H 2.524719 4.187284 2.764324 9.218588 3.752205 46 H 5.647912 6.984224 2.992343 9.642620 6.683368 47 H 6.642540 7.932463 3.472422 10.550876 7.752730 48 H 6.087956 6.955544 4.180722 11.330301 6.995073 11 12 13 14 15 11 C 0.000000 12 C 2.523861 0.000000 13 C 3.392608 1.554284 0.000000 14 C 4.798815 2.543827 1.565997 0.000000 15 C 5.900868 3.918939 2.564130 1.534502 0.000000 16 C 5.454855 2.970275 2.522779 1.504418 2.481111 17 C 7.216494 4.791822 4.818419 3.915751 4.671660 18 C 6.678837 4.386978 4.269290 3.670689 4.347392 19 C 10.383983 8.967017 8.925373 8.919837 9.266519 20 C 7.394978 5.366344 5.281110 4.933459 5.480071 21 C 8.378958 6.407111 6.525399 6.145491 6.770840 22 C 9.259523 7.486650 7.591821 7.343949 7.887559 23 C 9.266299 7.678864 7.626533 7.543252 7.937106 24 C 8.386218 6.836956 6.596607 6.599657 6.875979 25 C 7.409794 5.639608 5.341936 5.237811 5.565054 26 C 3.319556 2.518578 1.525156 2.537950 2.997591 27 C 3.751305 3.587963 2.534731 3.622915 3.664448 28 C 4.416169 4.729852 3.809903 4.770241 4.655214 29 C 4.716451 5.090191 4.354698 5.125842 5.092836 30 C 4.374590 4.400465 3.851879 4.424117 4.633028 31 C 3.678617 3.114472 2.564902 3.127512 3.613726 32 H 3.132132 4.460618 5.220740 6.637384 7.643821 33 H 1.081036 2.858723 3.600605 4.874350 5.924710 34 H 4.411726 2.665213 1.923476 2.470660 3.067156 35 H 4.906638 2.735757 2.168766 1.093375 2.154308 36 H 8.134881 5.750575 5.878037 4.951920 5.670294 37 H 8.617260 6.559202 6.816961 6.311287 7.047796 38 H 10.093361 8.346488 8.552817 8.274324 8.865868 39 H 8.639724 7.294964 6.938440 7.075847 7.218239 40 H 6.867127 5.155940 4.628008 4.615391 4.793987 41 H 4.044988 3.828406 2.726137 3.862834 3.818157 42 H 5.549237 6.138482 5.438595 6.176424 6.056136 43 H 5.016795 5.081448 4.701318 5.099293 5.345148 44 H 2.717621 1.091070 2.189906 2.811888 4.223778 45 H 3.299671 1.091250 2.177292 2.732201 4.178688 46 H 6.090147 4.227251 2.788134 2.170327 1.092501 47 H 6.849715 4.710581 3.514913 2.171305 1.092936 48 H 5.883231 4.241435 2.831937 2.175238 1.092719 16 17 18 19 20 16 C 0.000000 17 C 2.433039 0.000000 18 C 2.229627 1.371902 0.000000 19 C 7.740232 6.610359 5.699017 0.000000 20 C 3.597296 2.535572 1.469427 4.229677 0.000000 21 C 4.722052 3.028710 2.502721 3.717610 1.403292 22 C 5.978791 4.406204 3.774223 2.452323 2.424844 23 C 6.327613 5.206326 4.270059 1.428966 2.800711 24 C 5.545954 4.944005 3.764647 2.452366 2.425278 25 C 4.162550 3.763581 2.486971 3.718261 1.402694 26 C 3.865509 6.248605 5.755536 10.288127 6.761680 27 C 4.872264 7.236473 6.549671 10.517523 7.364279 28 C 6.127058 8.529866 7.902773 11.851740 8.744167 29 C 6.579394 8.993105 8.552847 12.905128 9.545412 30 C 5.875485 8.225227 7.967399 12.728591 9.096206 31 C 4.534399 6.863720 6.615603 11.489319 7.768726 32 H 6.776290 7.955093 7.068801 8.911751 7.164423 33 H 5.732369 7.626400 7.224289 11.297942 8.088657 34 H 2.423307 4.172668 3.156634 7.097704 3.770030 35 H 2.119526 4.265213 4.333042 9.802161 5.702612 36 H 3.491754 1.080618 2.216108 6.606942 2.940660 37 H 4.827754 2.742100 2.729607 4.583088 2.163428 38 H 6.865710 5.069268 4.647948 2.675534 3.408048 39 H 6.188274 5.882853 4.634065 2.676003 3.408608 40 H 3.785871 4.034712 2.688134 4.592295 2.152790 41 H 4.888159 7.130759 6.268417 9.750798 6.896217 42 H 7.643470 10.059702 9.629119 13.922190 10.615496 43 H 6.521825 8.788413 8.671463 13.624894 9.875094 44 H 3.381615 5.143406 5.009211 9.880951 6.129127 45 H 2.556779 3.929346 3.539193 8.128137 4.483013 46 H 2.766926 4.795201 4.188584 8.577979 5.086357 47 H 2.689873 4.480351 4.396063 9.439989 5.584287 48 H 3.436356 5.706146 5.403864 10.244689 6.527853 21 22 23 24 25 21 C 0.000000 22 C 1.385157 0.000000 23 C 2.411730 1.402979 0.000000 24 C 2.790858 2.428714 1.401956 0.000000 25 C 2.416054 2.790515 2.411510 1.386149 0.000000 26 C 8.033843 9.074615 9.029031 7.921479 6.711823 27 C 8.695838 9.602881 9.357214 8.135969 7.052370 28 C 10.079212 10.986221 10.715767 9.472340 8.413348 29 C 10.844383 11.851038 11.706705 10.517671 9.377292 30 C 10.329778 11.436560 11.455281 10.360874 9.131324 31 C 8.976348 10.107140 10.187666 9.145942 7.884588 32 H 7.936348 8.385887 8.119059 7.359072 6.851584 33 H 9.099273 10.064896 10.129873 9.233358 8.176723 34 H 5.100240 5.995898 5.844018 4.728616 3.534724 35 H 6.803100 8.073117 8.402568 7.546538 6.171790 36 H 2.933099 4.253122 5.275135 5.287997 4.291000 37 H 1.085019 2.132973 3.389812 3.875645 3.404491 38 H 2.146988 1.084657 2.159905 3.411254 3.875145 39 H 3.875656 3.411544 2.159061 1.084805 2.148232 40 H 3.398096 3.874691 3.394801 2.142613 1.084201 41 H 8.245321 9.037768 8.660952 7.387850 6.405509 42 H 11.921514 12.917068 12.743671 11.533924 10.415516 43 H 11.062564 12.221515 12.323009 11.274189 10.011947 44 H 7.091425 8.249448 8.563531 7.789125 6.553995 45 H 5.421056 6.521339 6.821377 6.104918 4.916153 46 H 6.443378 7.431688 7.311347 6.154460 4.923203 47 H 6.782169 7.939691 8.095505 7.130640 5.817518 48 H 7.833497 8.937171 8.937813 7.825346 6.542604 26 27 28 29 30 26 C 0.000000 27 C 1.395972 0.000000 28 C 2.410333 1.386689 0.000000 29 C 2.829633 2.430615 1.386341 0.000000 30 C 2.446014 2.787215 2.382752 1.391413 0.000000 31 C 1.396815 2.380922 2.724089 2.396877 1.385651 32 H 5.629985 5.619130 6.440163 7.202357 7.211730 33 H 3.173333 3.705012 4.119233 4.108846 3.624992 34 H 3.196107 3.612217 4.997219 5.879780 5.635921 35 H 2.766286 4.044268 5.002427 5.060003 4.106634 36 H 7.303184 8.312943 9.601272 10.034198 9.221887 37 H 8.337313 9.140793 10.511503 11.163176 10.524031 38 H 10.052331 10.626315 12.011987 12.847465 12.386833 39 H 8.144327 8.173786 9.455436 10.592956 10.578158 40 H 5.894485 6.118238 7.456123 8.468794 8.314833 41 H 2.147667 1.082749 2.148208 3.405873 3.869870 42 H 3.913616 3.407354 2.149231 1.084172 2.164580 43 H 3.413269 3.871115 3.380570 2.164465 1.084428 44 H 2.745469 3.996461 4.937194 4.995107 4.059762 45 H 3.463026 4.491095 5.717575 6.142537 5.437942 46 H 3.323253 3.652805 4.731101 5.435185 5.218183 47 H 4.007166 4.726660 5.637168 5.956665 5.401601 48 H 2.666398 3.192949 3.926730 4.231690 3.841628 31 32 33 34 35 31 C 0.000000 32 H 6.475034 0.000000 33 H 3.118715 4.163098 0.000000 34 H 4.435092 5.038843 4.988471 0.000000 35 H 2.835056 7.123377 4.776356 3.474550 0.000000 36 H 7.862322 8.760632 8.548927 5.215503 5.208575 37 H 9.146886 8.391123 9.271573 5.627960 6.815952 38 H 11.041203 9.139098 10.901858 7.019009 8.940963 39 H 9.440880 7.414185 9.512549 5.018722 8.084874 40 H 7.127902 6.491242 7.595963 2.753092 5.632111 41 H 3.369605 5.282508 4.266270 3.173174 4.524055 42 H 3.390711 7.984035 4.875996 6.933972 6.066808 43 H 2.136504 8.000151 4.122930 6.557076 4.578880 44 H 2.813223 5.155946 2.674658 3.644609 2.556743 45 H 4.109359 4.602530 3.785626 2.558071 3.021477 46 H 4.245321 7.426892 6.268699 2.647401 3.062986 47 H 4.425160 8.601554 6.839816 3.874932 2.512494 48 H 3.060853 7.889114 5.748941 3.743461 2.475687 36 37 38 39 40 36 H 0.000000 37 H 2.314873 0.000000 38 H 4.713042 2.456617 0.000000 39 H 6.301608 4.960414 4.307230 0.000000 40 H 4.762918 4.301526 4.959332 2.472108 0.000000 41 H 8.207845 8.801073 10.082997 7.324065 5.426555 42 H 11.096900 12.246276 13.918862 11.567600 9.486628 43 H 9.736163 11.173826 13.140656 11.543478 9.236848 44 H 6.035333 7.102392 9.055719 8.304949 6.114897 45 H 4.835626 5.522483 7.338681 6.677125 4.607885 46 H 5.805542 6.878277 8.456633 6.381470 4.044568 47 H 5.369702 6.967076 8.868532 7.549525 5.160862 48 H 6.701808 8.112601 9.926073 8.090894 5.705630 41 42 43 44 45 41 H 0.000000 42 H 4.291560 0.000000 43 H 4.953852 2.522222 0.000000 44 H 4.481565 5.995470 4.538536 0.000000 45 H 4.566675 7.201902 6.089625 1.771673 0.000000 46 H 3.494399 6.389286 6.052554 4.766846 4.410524 47 H 4.896630 6.869704 5.980274 4.905581 4.824084 48 H 3.558686 5.127730 4.537001 4.414007 4.738801 46 47 48 46 H 0.000000 47 H 1.775235 0.000000 48 H 1.775018 1.770831 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292394 0.0722688 0.0655628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2706828071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.001743 0.000961 -0.001115 Rot= 1.000000 -0.000033 -0.000007 0.000048 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3175 1766. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2215 1159. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003809 A.U. after 8 cycles NFock= 8 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 -0.000033088 0.000104490 0.000032486 2 9 0.000017919 0.000005014 -0.000011625 3 9 0.000036883 -0.000012198 -0.000019624 4 8 0.000007526 0.000007163 0.000000693 5 7 -0.000122727 0.000089780 -0.000052350 6 7 0.000033017 0.000083622 -0.000023266 7 7 0.000005275 0.000041997 0.000087609 8 7 -0.000096928 0.000039232 -0.000001531 9 7 -0.000008668 -0.000028481 0.000008904 10 6 0.000119915 -0.000074533 0.000016652 11 6 -0.000033866 -0.000126385 -0.000028986 12 6 0.000004241 -0.000092573 -0.000016633 13 6 -0.000029108 0.000094712 -0.000049145 14 6 -0.000064883 -0.000043179 0.000006377 15 6 0.000049577 0.000010216 -0.000005858 16 6 0.000142008 -0.000070181 -0.000045845 17 6 -0.000005871 -0.000066026 -0.000060375 18 6 0.000031455 0.000012074 0.000065278 19 6 0.000038995 0.000037061 -0.000003761 20 6 -0.000000309 0.000007607 0.000021473 21 6 0.000003623 -0.000005076 -0.000069960 22 6 0.000065645 -0.000033695 -0.000009802 23 6 -0.000050723 -0.000004213 0.000017207 24 6 0.000007220 -0.000017840 0.000035807 25 6 -0.000040037 0.000025080 0.000014889 26 6 -0.000014364 -0.000040087 0.000035590 27 6 0.000006006 0.000014921 -0.000012770 28 6 -0.000046713 0.000012124 0.000072664 29 6 -0.000002988 -0.000008838 -0.000017490 30 6 0.000012088 0.000000238 -0.000026828 31 6 0.000004316 0.000019528 0.000067957 32 1 0.000014661 0.000010205 0.000001446 33 1 -0.000022727 0.000002059 0.000004477 34 1 0.000000591 -0.000001518 -0.000023148 35 1 0.000000665 -0.000014525 0.000003262 36 1 0.000014030 -0.000003629 -0.000003485 37 1 -0.000001434 -0.000001652 -0.000005121 38 1 0.000011110 -0.000003574 -0.000011475 39 1 -0.000014284 0.000003050 0.000014799 40 1 -0.000017338 0.000010782 -0.000002494 41 1 0.000011633 -0.000005278 -0.000012437 42 1 -0.000002292 0.000002676 0.000002887 43 1 0.000001661 0.000001347 0.000002997 44 1 0.000004666 0.000012118 -0.000023603 45 1 0.000006977 0.000014904 0.000018612 46 1 -0.000018315 -0.000002455 -0.000009149 47 1 -0.000021767 -0.000010819 0.000000759 48 1 -0.000003270 0.000004754 0.000013940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142008 RMS 0.000039462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096783 RMS 0.000022817 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= -7.71D-07 DEPred=-1.08D-06 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.2757D-01 4.5255D-02 Trust test= 7.17D-01 RLast= 1.51D-02 DXMaxT set to 7.59D-02 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00201 0.00305 0.00326 0.00607 0.00804 Eigenvalues --- 0.00930 0.01151 0.01269 0.01580 0.01616 Eigenvalues --- 0.01792 0.01868 0.02048 0.02067 0.02076 Eigenvalues --- 0.02130 0.02137 0.02150 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02252 0.02260 0.02266 Eigenvalues --- 0.02382 0.02473 0.02492 0.02754 0.03169 Eigenvalues --- 0.04089 0.04465 0.04617 0.05109 0.05416 Eigenvalues --- 0.05554 0.05614 0.05883 0.05961 0.06292 Eigenvalues --- 0.06868 0.08220 0.08536 0.09625 0.12744 Eigenvalues --- 0.15645 0.15764 0.15832 0.15989 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16026 0.16204 0.16948 0.18064 Eigenvalues --- 0.18911 0.19243 0.21133 0.21975 0.22034 Eigenvalues --- 0.22399 0.22884 0.23051 0.23457 0.23636 Eigenvalues --- 0.23947 0.24595 0.24859 0.24897 0.24983 Eigenvalues --- 0.25014 0.25104 0.25220 0.25822 0.26396 Eigenvalues --- 0.27606 0.27822 0.29153 0.29749 0.30543 Eigenvalues --- 0.31453 0.32767 0.33498 0.34402 0.34464 Eigenvalues --- 0.34533 0.34597 0.34745 0.34789 0.35327 Eigenvalues --- 0.35414 0.35447 0.35485 0.35489 0.35510 Eigenvalues --- 0.35675 0.35794 0.35868 0.35989 0.36170 Eigenvalues --- 0.38674 0.39814 0.40959 0.41619 0.42345 Eigenvalues --- 0.42923 0.43022 0.45358 0.46189 0.46583 Eigenvalues --- 0.46746 0.46796 0.47061 0.47341 0.47563 Eigenvalues --- 0.47716 0.48004 0.50234 0.50501 0.52026 Eigenvalues --- 0.52715 0.53644 0.54209 0.56519 0.59857 Eigenvalues --- 0.62993 0.65458 1.25825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.20228914D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91476 0.54486 -0.14476 -0.70343 0.23836 RFO-DIIS coefs: 0.49528 -0.07337 -0.17045 -0.08206 -0.01920 Iteration 1 RMS(Cart)= 0.00337386 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28255 0.00004 -0.00005 0.00019 0.00014 3.28269 R2 3.24019 0.00001 0.00005 0.00001 0.00006 3.24025 R3 2.55950 -0.00002 0.00012 -0.00011 0.00001 2.55951 R4 2.54133 0.00004 -0.00010 0.00014 0.00004 2.54137 R5 2.65331 -0.00000 -0.00031 0.00029 -0.00002 2.65329 R6 1.84829 -0.00002 -0.00024 0.00002 -0.00022 1.84807 R7 2.55194 0.00008 0.00008 -0.00003 0.00005 2.55199 R8 2.54307 -0.00008 0.00003 -0.00007 -0.00004 2.54303 R9 2.73314 0.00001 -0.00015 0.00014 -0.00000 2.73314 R10 2.49789 -0.00001 0.00005 -0.00006 -0.00001 2.49788 R11 2.56655 0.00000 -0.00011 0.00012 0.00001 2.56657 R12 2.49890 0.00010 0.00003 0.00001 0.00004 2.49894 R13 2.46645 -0.00005 -0.00003 -0.00005 -0.00009 2.46636 R14 2.60522 0.00002 -0.00003 0.00005 0.00002 2.60524 R15 2.19816 0.00001 -0.00007 0.00008 0.00001 2.19817 R16 2.04456 0.00001 0.00004 -0.00002 0.00001 2.04457 R17 2.04286 0.00001 0.00004 -0.00002 0.00002 2.04288 R18 2.93717 -0.00004 -0.00009 -0.00006 -0.00015 2.93702 R19 2.06182 0.00001 0.00008 -0.00007 0.00002 2.06184 R20 2.06216 0.00001 0.00010 -0.00007 0.00003 2.06220 R21 2.95931 0.00003 -0.00021 0.00024 0.00003 2.95933 R22 2.88213 -0.00008 0.00009 -0.00028 -0.00019 2.88194 R23 2.89979 0.00000 -0.00002 0.00001 -0.00001 2.89977 R24 2.84294 -0.00000 0.00004 -0.00012 -0.00008 2.84286 R25 2.06618 -0.00001 0.00008 -0.00008 -0.00000 2.06618 R26 2.06453 -0.00001 0.00001 -0.00004 -0.00003 2.06450 R27 2.06535 0.00002 0.00002 0.00002 0.00004 2.06539 R28 2.06494 -0.00001 0.00001 -0.00003 -0.00002 2.06492 R29 2.59252 -0.00002 0.00001 -0.00002 -0.00001 2.59251 R30 2.04207 -0.00001 0.00001 -0.00003 -0.00002 2.04205 R31 2.77681 0.00001 -0.00006 0.00010 0.00004 2.77686 R32 2.70036 0.00002 0.00012 -0.00010 0.00002 2.70038 R33 2.65184 -0.00005 -0.00008 0.00001 -0.00006 2.65177 R34 2.65071 -0.00005 -0.00010 0.00006 -0.00004 2.65067 R35 2.61757 0.00005 -0.00004 0.00009 0.00005 2.61762 R36 2.05039 -0.00000 0.00004 -0.00004 -0.00001 2.05038 R37 2.65125 -0.00007 -0.00005 -0.00003 -0.00008 2.65117 R38 2.04970 -0.00001 0.00003 -0.00005 -0.00002 2.04969 R39 2.64931 -0.00003 -0.00006 0.00002 -0.00003 2.64928 R40 2.61944 0.00004 -0.00002 0.00006 0.00004 2.61948 R41 2.04998 -0.00002 0.00002 -0.00005 -0.00003 2.04996 R42 2.04884 -0.00000 0.00002 -0.00002 -0.00001 2.04884 R43 2.63800 0.00000 -0.00004 0.00005 0.00001 2.63801 R44 2.63960 -0.00002 0.00005 -0.00012 -0.00008 2.63952 R45 2.62046 -0.00004 0.00003 -0.00009 -0.00006 2.62041 R46 2.04610 0.00001 -0.00003 0.00004 0.00001 2.04611 R47 2.61981 -0.00000 -0.00005 0.00007 0.00002 2.61982 R48 2.62939 -0.00001 0.00004 -0.00006 -0.00002 2.62937 R49 2.04879 -0.00000 -0.00002 0.00002 -0.00000 2.04878 R50 2.61850 0.00003 -0.00006 0.00009 0.00004 2.61854 R51 2.04927 -0.00000 0.00002 -0.00002 -0.00000 2.04927 A1 1.56448 -0.00001 0.00012 -0.00019 -0.00007 1.56441 A2 1.85561 0.00000 -0.00010 0.00034 0.00023 1.85584 A3 1.91346 -0.00004 -0.00027 0.00021 -0.00005 1.91341 A4 2.11218 0.00003 0.00045 -0.00036 0.00009 2.11226 A5 2.25720 0.00001 -0.00016 0.00013 -0.00003 2.25716 A6 1.78767 0.00008 0.00044 -0.00035 0.00009 1.78776 A7 1.78483 0.00004 0.00037 -0.00032 0.00006 1.78489 A8 1.96048 0.00004 0.00003 0.00004 0.00007 1.96055 A9 2.01034 -0.00008 -0.00049 0.00039 -0.00010 2.01025 A10 2.12132 0.00005 0.00026 -0.00018 0.00008 2.12140 A11 2.15150 0.00003 0.00022 -0.00021 0.00001 2.15151 A12 1.92847 0.00000 -0.00006 0.00006 0.00000 1.92847 A13 2.14619 -0.00002 0.00010 -0.00013 -0.00002 2.14617 A14 2.20847 0.00002 -0.00004 0.00006 0.00002 2.20848 A15 1.96942 0.00001 0.00015 -0.00006 0.00009 1.96950 A16 1.89744 -0.00001 -0.00022 -0.00009 -0.00031 1.89713 A17 1.85910 -0.00001 0.00016 -0.00001 0.00015 1.85925 A18 1.92911 -0.00001 -0.00016 0.00003 -0.00012 1.92899 A19 1.91164 0.00002 -0.00004 0.00016 0.00012 1.91176 A20 1.89456 0.00001 0.00011 -0.00002 0.00009 1.89465 A21 1.91729 0.00002 0.00010 -0.00006 0.00004 1.91732 A22 1.92597 -0.00001 -0.00002 0.00003 0.00002 1.92599 A23 1.87243 -0.00002 -0.00028 0.00015 -0.00013 1.87230 A24 1.90633 -0.00001 -0.00005 0.00004 -0.00001 1.90632 A25 1.91533 -0.00002 0.00030 -0.00022 0.00007 1.91541 A26 1.92633 0.00004 -0.00004 0.00006 0.00001 1.92634 A27 1.94745 0.00001 0.00005 -0.00004 0.00001 1.94746 A28 1.92829 -0.00001 0.00049 -0.00062 -0.00013 1.92816 A29 1.88419 0.00000 -0.00043 0.00046 0.00003 1.88422 A30 1.91038 0.00001 -0.00035 0.00043 0.00008 1.91046 A31 1.90191 -0.00001 0.00003 -0.00009 -0.00006 1.90185 A32 1.89041 -0.00000 0.00021 -0.00014 0.00007 1.89048 A33 1.92472 0.00002 -0.00019 0.00033 0.00014 1.92487 A34 1.92562 -0.00000 0.00004 -0.00011 -0.00007 1.92555 A35 1.93129 -0.00002 0.00017 -0.00020 -0.00003 1.93126 A36 1.89618 -0.00001 -0.00004 -0.00000 -0.00005 1.89613 A37 1.89611 -0.00000 -0.00009 0.00009 0.00000 1.89612 A38 1.88901 0.00000 0.00010 -0.00011 -0.00000 1.88900 A39 1.98197 -0.00002 -0.00009 0.00008 -0.00000 1.98197 A40 2.14419 -0.00007 0.00019 -0.00030 -0.00011 2.14408 A41 2.15670 0.00008 -0.00010 0.00023 0.00013 2.15683 A42 1.92801 0.00002 -0.00017 0.00024 0.00007 1.92808 A43 2.10543 -0.00000 0.00007 -0.00003 0.00004 2.10547 A44 2.24946 -0.00002 0.00010 -0.00019 -0.00008 2.24937 A45 1.98975 -0.00004 0.00010 -0.00017 -0.00008 1.98967 A46 2.08872 0.00002 -0.00012 0.00014 0.00003 2.08875 A47 2.20463 0.00002 0.00001 0.00003 0.00004 2.20467 A48 2.11500 0.00003 0.00009 0.00006 0.00015 2.11514 A49 2.09358 -0.00001 -0.00007 -0.00000 -0.00007 2.09351 A50 2.07461 -0.00003 -0.00002 -0.00006 -0.00008 2.07453 A51 2.10877 0.00002 0.00001 0.00003 0.00004 2.10882 A52 2.09870 -0.00001 -0.00004 0.00001 -0.00003 2.09867 A53 2.07557 -0.00000 0.00002 -0.00004 -0.00001 2.07555 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3.11532 D43 -1.03849 0.00000 0.00019 0.00001 0.00020 -1.03829 D44 1.02572 -0.00001 0.00046 -0.00024 0.00023 1.02595 D45 1.00793 -0.00001 -0.00005 0.00013 0.00009 1.00802 D46 3.13749 0.00001 -0.00012 0.00023 0.00011 3.13760 D47 -1.08149 -0.00000 0.00016 -0.00002 0.00014 -1.08135 D48 -0.01115 0.00001 -0.00010 0.00035 0.00025 -0.01089 D49 -3.14008 0.00002 -0.00033 0.00067 0.00034 -3.13974 D50 2.07118 0.00001 0.00002 0.00024 0.00026 2.07144 D51 -1.05776 0.00002 -0.00021 0.00056 0.00035 -1.05741 D52 -2.11019 0.00001 0.00012 0.00019 0.00031 -2.10988 D53 1.04406 0.00002 -0.00011 0.00051 0.00040 1.04446 D54 1.00783 0.00000 -0.00003 0.00051 0.00048 1.00832 D55 3.10261 0.00001 -0.00018 0.00065 0.00047 3.10308 D56 -1.09052 -0.00000 0.00009 0.00031 0.00040 -1.09011 D57 -1.13201 0.00000 -0.00044 0.00102 0.00058 -1.13143 D58 0.96276 0.00000 -0.00059 0.00116 0.00057 0.96333 D59 3.05283 -0.00000 -0.00032 0.00082 0.00050 3.05333 D60 3.08676 0.00000 -0.00051 0.00100 0.00049 3.08725 D61 -1.10165 0.00001 -0.00066 0.00114 0.00048 -1.10117 D62 0.98841 -0.00000 -0.00039 0.00080 0.00041 0.98882 D63 2.36785 -0.00002 -0.00333 -0.00015 -0.00347 2.36437 D64 -0.80311 -0.00001 -0.00316 0.00059 -0.00258 -0.80569 D65 -1.76412 -0.00001 -0.00317 -0.00032 -0.00349 -1.76761 D66 1.34811 0.00000 -0.00301 0.00042 -0.00259 1.34552 D67 0.30744 -0.00002 -0.00321 -0.00027 -0.00348 0.30396 D68 -2.86352 -0.00000 -0.00305 0.00047 -0.00258 -2.86610 D69 -0.01217 -0.00004 -0.00055 -0.00051 -0.00107 -0.01324 D70 -3.13910 -0.00003 0.00008 -0.00064 -0.00056 -3.13966 D71 3.10341 -0.00000 -0.00021 0.00030 0.00008 3.10349 D72 -0.02351 0.00001 0.00042 0.00017 0.00059 -0.02292 D73 2.86383 0.00002 0.00102 0.00066 0.00168 2.86551 D74 -0.27872 0.00002 0.00079 0.00081 0.00161 -0.27711 D75 -0.29319 0.00000 0.00036 0.00079 0.00115 -0.29204 D76 2.84745 0.00000 0.00013 0.00095 0.00108 2.84852 D77 3.13044 0.00000 -0.00026 0.00021 -0.00005 3.13039 D78 -0.02987 0.00000 -0.00027 0.00023 -0.00004 -0.02991 D79 -0.01020 0.00000 -0.00003 0.00005 0.00002 -0.01018 D80 3.11267 0.00000 -0.00004 0.00007 0.00003 3.11270 D81 -3.13368 0.00000 0.00025 -0.00015 0.00011 -3.13358 D82 -0.00095 0.00000 0.00031 -0.00011 0.00021 -0.00075 D83 0.00697 -0.00000 0.00003 0.00001 0.00004 0.00701 D84 3.13970 0.00000 0.00009 0.00005 0.00013 3.13984 D85 0.00648 -0.00000 -0.00001 -0.00004 -0.00006 0.00642 D86 3.13857 -0.00000 0.00002 -0.00007 -0.00005 3.13852 D87 -3.11664 -0.00000 -0.00000 -0.00007 -0.00007 -3.11670 D88 0.01545 -0.00000 0.00003 -0.00009 -0.00006 0.01539 D89 3.13865 -0.00000 0.00013 -0.00011 0.00002 3.13867 D90 0.00058 -0.00000 0.00006 -0.00002 0.00004 0.00062 D91 0.00654 -0.00000 0.00010 -0.00008 0.00001 0.00655 D92 -3.13153 -0.00000 0.00002 0.00001 0.00003 -3.13150 D93 3.14136 0.00000 -0.00014 0.00017 0.00003 3.14139 D94 0.00366 0.00000 -0.00013 0.00009 -0.00004 0.00362 D95 -0.00376 0.00000 -0.00006 0.00008 0.00002 -0.00375 D96 -3.14146 -0.00000 -0.00006 0.00000 -0.00006 -3.14152 D97 -0.00008 -0.00000 0.00002 -0.00007 -0.00005 -0.00013 D98 -3.13277 -0.00000 -0.00004 -0.00011 -0.00015 -3.13292 D99 3.13760 0.00000 0.00002 0.00001 0.00002 3.13763 D100 0.00491 0.00000 -0.00004 -0.00003 -0.00008 0.00484 D101 -3.12905 0.00000 -0.00022 0.00012 -0.00010 -3.12915 D102 0.01317 0.00001 -0.00044 0.00037 -0.00006 0.01310 D103 0.00059 -0.00001 -0.00000 -0.00018 -0.00018 0.00040 D104 -3.14038 -0.00001 -0.00022 0.00007 -0.00015 -3.14053 D105 -0.00967 -0.00000 0.00029 -0.00035 -0.00006 -0.00973 D106 3.12942 -0.00000 0.00018 0.00002 0.00021 3.12963 D107 -3.13901 0.00001 0.00007 -0.00004 0.00003 -3.13898 D108 0.00009 0.00001 -0.00004 0.00034 0.00030 0.00038 D109 3.14072 0.00000 -0.00002 0.00005 0.00003 3.14075 D110 -0.00087 -0.00000 0.00009 -0.00016 -0.00007 -0.00094 D111 -0.00151 -0.00000 0.00020 -0.00020 -0.00000 -0.00151 D112 3.14009 -0.00000 0.00031 -0.00041 -0.00010 3.13998 D113 -3.14115 0.00001 -0.00003 0.00015 0.00012 -3.14103 D114 0.00059 -0.00000 0.00004 -0.00008 -0.00004 0.00056 D115 0.00044 0.00001 -0.00013 0.00036 0.00022 0.00066 D116 -3.14100 0.00000 -0.00006 0.00013 0.00007 -3.14094 D117 0.00024 -0.00001 0.00009 -0.00020 -0.00011 0.00013 D118 -3.14065 -0.00001 0.00009 -0.00021 -0.00013 -3.14078 D119 -3.14150 0.00000 0.00002 0.00003 0.00005 -3.14146 D120 0.00079 -0.00000 0.00002 0.00002 0.00003 0.00082 D121 3.13863 -0.00000 -0.00011 0.00022 0.00011 3.13874 D122 -0.00051 -0.00000 -0.00001 -0.00014 -0.00015 -0.00066 D123 -0.00365 -0.00000 -0.00011 0.00023 0.00012 -0.00353 D124 3.14040 -0.00000 -0.00000 -0.00013 -0.00014 3.14026 Item Value Threshold Converged? Maximum Force 0.000097 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.015397 0.000006 NO RMS Displacement 0.003374 0.000004 NO Predicted change in Energy=-5.748489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966343 7.976576 6.698287 2 9 0 -1.993131 10.817013 2.790266 3 9 0 2.391843 9.345400 -0.040938 4 8 0 1.083610 8.427842 4.480900 5 7 0 1.111145 11.214168 5.091021 6 7 0 2.125986 10.940627 5.938962 7 7 0 2.680889 12.651660 4.566437 8 7 0 -0.489415 7.380258 6.492062 9 7 0 3.766900 4.201736 11.972490 10 6 0 3.039875 11.827373 5.584425 11 6 0 1.459442 12.231972 4.282496 12 6 0 -0.109540 10.438802 5.114661 13 6 0 -0.053178 9.196146 4.182901 14 6 0 -1.352772 8.344816 4.379582 15 6 0 -1.370519 7.120109 3.455216 16 6 0 -1.475815 7.895065 5.809873 17 6 0 -2.184361 7.274673 8.053244 18 6 0 -0.864280 7.029455 7.771533 19 6 0 2.981579 4.683354 11.262279 20 6 0 0.123675 6.433470 8.681492 21 6 0 -0.109288 6.365836 10.063623 22 6 0 0.821438 5.790496 10.913015 23 6 0 2.016612 5.274670 10.389832 24 6 0 2.265017 5.343681 9.011804 25 6 0 1.324455 5.918409 8.171267 26 6 0 0.072106 9.646027 2.731107 27 6 0 1.188682 9.284889 1.975072 28 6 0 1.303483 9.709617 0.660062 29 6 0 0.339670 10.493354 0.044606 30 6 0 -0.778940 10.860701 0.786073 31 6 0 -0.891597 10.436165 2.100287 32 1 0 3.997524 11.884244 6.084698 33 1 0 0.801218 12.632717 3.524336 34 1 0 0.897945 7.979994 5.330227 35 1 0 -2.210853 8.980221 4.144159 36 1 0 -2.734756 7.065514 8.959353 37 1 0 -1.018400 6.781425 10.485595 38 1 0 0.633289 5.745613 11.980275 39 1 0 3.189119 4.944778 8.607230 40 1 0 1.511999 5.965018 7.104430 41 1 0 1.961232 8.672073 2.422258 42 1 0 0.462851 10.806407 -0.986049 43 1 0 -1.565446 11.471945 0.357390 44 1 0 -0.941533 11.087728 4.836928 45 1 0 -0.251508 10.114722 6.146980 46 1 0 -0.490997 6.497381 3.634587 47 1 0 -2.266056 6.520417 3.636707 48 1 0 -1.372217 7.428456 2.406915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928271 0.000000 3 F 8.717855 5.423040 0.000000 4 O 4.639242 4.246494 4.795874 0.000000 5 N 5.448965 3.884293 5.609767 2.852476 0.000000 6 N 5.940875 5.186202 6.194727 3.086517 1.350456 7 N 7.634949 5.326085 5.678276 4.516554 2.192184 8 N 2.556032 5.270270 7.405641 2.759821 4.384470 9 N 9.348968 12.698546 13.140415 9.010213 10.177517 10 C 7.221080 5.844596 6.182624 4.074500 2.083139 11 C 6.597879 4.018597 5.281454 3.827795 1.345714 12 C 4.090447 3.015588 5.833751 2.422648 1.446314 13 C 4.037456 2.886185 4.882748 1.404059 2.500549 14 C 2.848790 3.007947 5.879142 2.439901 3.848404 15 C 3.714525 3.807480 5.597355 2.963940 5.059232 16 C 1.737124 4.233607 7.162000 2.932691 4.269140 17 C 1.714664 6.346943 9.526035 4.977055 5.929144 18 C 2.543141 6.358689 8.775001 4.071612 5.347829 19 C 8.188597 11.582077 12.241127 7.975624 9.177935 20 C 3.982775 7.642176 9.471257 4.748049 6.059840 21 C 4.699227 8.732901 10.827540 6.069734 7.051422 22 C 6.073728 9.958249 11.622935 6.956755 7.962146 23 C 6.764440 10.224921 11.203241 6.762283 8.010925 24 C 6.296954 9.316476 9.898585 5.606859 7.153082 25 C 4.981634 7.997366 8.962360 4.469236 6.130129 26 C 5.268563 2.374850 3.627091 2.359849 3.017923 27 C 6.425315 3.624345 2.348522 2.650423 3.665688 28 C 7.595723 4.078206 1.344835 4.036099 4.683382 29 C 7.844448 3.617370 2.352983 4.949797 5.155681 30 C 6.932329 2.343706 3.610256 4.799963 4.714863 31 C 5.612108 1.354435 4.068857 3.688105 3.682493 32 H 8.008858 6.919553 6.822563 4.796851 3.125313 33 H 6.778506 3.412335 5.103697 4.321543 2.136079 34 H 4.099307 4.781046 5.739815 0.977955 3.250009 35 H 2.846338 2.292212 6.231629 3.357380 4.113725 36 H 2.448691 7.258195 10.605901 6.040894 6.853195 37 H 4.423412 8.743807 11.358329 6.571568 7.299699 38 H 6.770078 10.820049 12.671249 7.977329 8.808818 39 H 7.122189 9.755815 9.736115 5.795817 7.482443 40 H 4.926141 7.378333 7.953452 3.623800 5.636318 41 H 6.561184 4.513666 2.589620 2.251194 3.782485 42 H 8.877856 4.504721 2.597842 5.994200 6.125139 43 H 7.374760 2.555530 4.510100 5.769523 5.444065 44 H 4.152563 2.316888 6.159601 3.361986 2.072205 45 H 3.499420 3.846296 6.772703 2.721016 2.044665 46 H 4.207329 4.650646 5.470966 2.631028 5.190004 47 H 3.461802 4.387674 6.572794 3.946034 5.962534 48 H 4.610591 3.466238 4.882090 3.366195 5.263376 6 7 8 9 10 6 N 0.000000 7 N 2.262604 0.000000 8 N 4.452243 6.445661 0.000000 9 N 9.192862 11.288501 7.632451 0.000000 10 C 1.321820 1.358168 5.749480 9.974281 0.000000 11 C 2.203572 1.322382 5.676209 11.355397 2.087220 12 C 2.434929 3.603303 3.375831 10.047766 3.473849 13 C 3.297836 4.422986 2.969844 10.010735 4.295882 14 C 4.612121 5.903749 2.477565 10.051289 5.733690 15 C 5.743770 6.945990 3.172767 10.365999 6.792896 16 C 4.718589 6.438130 1.305141 8.894075 5.992105 17 C 6.040571 8.046146 2.306790 7.760215 7.356275 18 C 5.253311 7.379029 1.378635 6.862351 6.560937 19 C 8.259734 10.412426 6.486606 1.163221 9.125702 20 C 5.643154 7.882824 2.462903 5.392995 6.869515 21 C 6.552708 8.804302 3.732237 4.832384 7.733617 22 C 7.277836 9.529543 4.877551 3.510326 8.352199 23 C 7.205920 9.421952 5.089821 2.592200 8.190050 24 C 6.386508 8.563924 4.252486 3.510748 7.374659 25 C 5.554125 7.757022 2.871734 4.833404 6.674599 26 C 4.023027 4.382695 4.426488 11.344380 4.659114 27 C 4.396866 4.502999 5.181392 11.507998 4.787334 28 C 5.482581 5.080614 6.530897 12.820928 5.634652 29 C 6.175307 5.530511 7.207527 13.914194 6.305578 30 C 5.915848 5.428546 6.689964 13.789213 6.208219 31 C 4.908739 4.873702 5.365446 12.571002 5.434257 32 H 2.101025 2.151179 6.370593 9.681953 1.081942 33 H 3.232429 2.149301 6.169397 12.298293 3.147082 34 H 3.262514 5.058334 1.906386 8.162463 4.410761 35 H 5.086520 6.130818 3.322030 10.947612 6.144167 36 H 6.911300 8.934873 3.350843 7.716977 8.210469 37 H 6.917948 9.120353 4.072682 5.636022 8.121125 38 H 8.106404 10.336883 5.835496 3.493298 9.148025 39 H 6.648316 8.716785 4.892556 3.494412 7.518626 40 H 5.147036 7.246992 2.526569 5.647278 6.245961 41 H 4.188161 4.577392 4.923186 10.698191 4.595507 42 H 7.123188 6.257376 8.280546 14.915165 7.131237 43 H 6.712892 6.094191 7.452110 14.703754 6.975471 44 H 3.262788 3.954869 4.085243 10.977361 4.117941 45 H 2.525444 4.187258 2.766401 9.222124 3.752712 46 H 5.648113 6.986012 2.990758 9.639517 6.684141 47 H 6.642941 7.932768 3.471142 10.547896 7.753082 48 H 6.086717 6.955075 4.179723 11.327951 6.993825 11 12 13 14 15 11 C 0.000000 12 C 2.523819 0.000000 13 C 3.393255 1.554203 0.000000 14 C 4.798745 2.543766 1.566011 0.000000 15 C 5.901204 3.918871 2.564145 1.534495 0.000000 16 C 5.455032 2.969954 2.522646 1.504377 2.481140 17 C 7.215999 4.790810 4.818044 3.915678 4.672054 18 C 6.681260 4.387738 4.269744 3.670712 4.346848 19 C 10.393070 8.970697 8.927073 8.919889 9.264381 20 C 7.399869 5.368366 5.282137 4.933515 5.478873 21 C 8.384145 6.409468 6.526614 6.145806 6.769835 22 C 9.266253 7.489618 7.593276 7.344215 7.886147 23 C 9.274375 7.682201 7.628105 7.543318 7.935188 24 C 8.394275 6.840066 6.598016 6.599446 6.873753 25 C 7.416322 5.642086 5.343079 5.237544 5.563102 26 C 3.319430 2.518495 1.525056 2.537892 2.997626 27 C 3.752707 3.588024 2.534680 3.622761 3.664234 28 C 4.416858 4.729884 3.809801 4.770032 4.654968 29 C 4.715549 5.090209 4.354603 5.125680 5.092719 30 C 4.372152 4.400315 3.851742 4.424056 4.633176 31 C 3.676186 3.114173 2.564737 3.127557 3.614059 32 H 3.132205 4.460746 5.220238 6.637819 7.643758 33 H 1.081046 2.858650 3.601906 4.874138 5.925375 34 H 4.415013 2.665940 1.923543 2.470333 3.066104 35 H 4.905515 2.735845 2.168798 1.093374 2.154256 36 H 8.133669 5.749129 5.877494 4.951848 5.670947 37 H 8.621287 6.561202 6.818100 6.311846 7.047335 38 H 10.100058 8.349520 8.554324 8.274710 8.864599 39 H 8.648600 7.298184 6.939834 7.075453 7.215650 40 H 6.873192 5.157840 4.628746 4.614666 4.791649 41 H 4.047858 3.828637 2.726237 3.862750 3.817874 42 H 5.548243 6.138520 5.438499 6.176238 6.055978 43 H 5.013387 5.081208 4.701144 5.099234 5.345371 44 H 2.716867 1.091078 2.189751 2.811023 4.223169 45 H 3.299454 1.091268 2.177320 2.732955 4.179173 46 H 6.091759 4.227402 2.788488 2.170413 1.092485 47 H 6.849688 4.710483 3.514922 2.171263 1.092957 48 H 5.883014 4.241276 2.831734 2.175203 1.092710 16 17 18 19 20 16 C 0.000000 17 C 2.433030 0.000000 18 C 2.229655 1.371898 0.000000 19 C 7.740295 6.610580 5.699134 0.000000 20 C 3.597335 2.535616 1.469449 4.229774 0.000000 21 C 4.722321 3.028784 2.502814 3.717658 1.403258 22 C 5.979016 4.406347 3.774331 2.452338 2.424868 23 C 6.327680 5.206518 4.270164 1.428979 2.800795 24 C 5.545786 4.944140 3.764652 2.452372 2.425302 25 C 4.162314 3.763665 2.486921 3.718303 1.402672 26 C 3.865324 6.248208 5.755794 10.289512 6.762415 27 C 4.872048 7.236198 6.549855 10.518594 7.364842 28 C 6.126798 8.529546 7.902879 11.852693 8.744623 29 C 6.579164 8.992715 8.552982 12.906277 9.545947 30 C 5.875305 8.224754 7.967583 12.729965 9.096853 31 C 4.534262 6.863233 6.615849 11.490798 7.769466 32 H 6.778386 7.958581 7.074711 8.927055 7.173631 33 H 5.731833 7.624521 7.225587 11.305844 8.092341 34 H 2.423222 4.172877 3.157362 7.099198 3.771234 35 H 2.119540 4.265037 4.333196 9.802655 5.702925 36 H 3.491749 1.080609 2.216054 6.607166 2.940632 37 H 4.828229 2.742096 2.729726 4.583118 2.163377 38 H 6.866027 5.069393 4.648062 2.675515 3.408053 39 H 6.187972 5.882991 4.634038 2.675948 3.408615 40 H 3.785232 4.034664 2.687890 4.592389 2.152676 41 H 4.888044 7.130685 6.268689 9.751767 6.896808 42 H 7.643225 10.059309 9.629220 13.923264 10.615976 43 H 6.521631 8.787850 8.671612 13.626335 9.875729 44 H 3.380115 5.140885 5.008738 9.883924 6.130045 45 H 2.557234 3.928821 3.540273 8.131352 4.485100 46 H 2.766814 4.795435 4.187692 8.575031 5.084599 47 H 2.690128 4.481225 4.395552 9.437257 5.582851 48 H 3.436362 5.706510 5.403363 10.242490 6.526715 21 22 23 24 25 21 C 0.000000 22 C 1.385184 0.000000 23 C 2.411743 1.402939 0.000000 24 C 2.790778 2.428614 1.401938 0.000000 25 C 2.415951 2.790443 2.411538 1.386171 0.000000 26 C 8.034821 9.075805 9.030279 7.922512 6.712589 27 C 8.696565 9.603774 9.358179 8.136782 7.052975 28 C 10.079869 10.987035 10.716611 9.472990 8.413792 29 C 10.845214 11.852059 11.707712 10.518400 9.377769 30 C 10.330788 11.437795 11.456485 10.361749 9.131901 31 C 8.977433 10.108457 10.188978 9.146949 7.885290 32 H 7.946734 8.398449 8.132937 7.372143 6.862234 33 H 9.103026 10.070202 10.136719 9.240403 8.182278 34 H 5.101476 5.997273 5.845494 4.730015 3.536036 35 H 6.803796 8.073819 8.403035 7.546642 6.171766 36 H 2.932924 4.253114 5.275309 5.288211 4.291168 37 H 1.085016 2.132986 3.389805 3.875563 3.404392 38 H 2.147011 1.084647 2.159833 3.411144 3.875063 39 H 3.875561 3.411421 2.158998 1.084790 2.148253 40 H 3.397948 3.874617 3.394862 2.142702 1.084198 41 H 8.245983 9.038561 8.661851 7.388680 6.406189 42 H 11.922301 12.918036 12.744605 11.534567 10.415916 43 H 11.063620 12.222818 12.324254 11.275058 10.012490 44 H 7.092759 8.251519 8.566038 7.791381 6.555484 45 H 5.423510 6.524203 6.824387 6.107613 4.918377 46 H 6.441700 7.429514 7.308656 6.151512 4.920624 47 H 6.780913 7.937888 8.093073 7.127903 5.815188 48 H 7.832581 8.935814 8.935879 7.823063 6.540645 26 27 28 29 30 26 C 0.000000 27 C 1.395977 0.000000 28 C 2.410303 1.386660 0.000000 29 C 2.829637 2.430619 1.386350 0.000000 30 C 2.445991 2.787192 2.382721 1.391404 0.000000 31 C 1.396774 2.380898 2.724059 2.396897 1.385670 32 H 5.627174 5.615627 6.435335 7.197026 7.206780 33 H 3.175081 3.709218 4.123210 4.110770 3.624228 34 H 3.195794 3.611695 4.996649 5.879323 5.635579 35 H 2.766209 4.044082 5.002150 5.059750 4.106498 36 H 7.302641 8.312591 9.600880 10.033688 9.221235 37 H 8.338299 9.141529 10.512210 11.164096 10.525140 38 H 10.053620 10.627278 12.012898 12.848637 12.388248 39 H 8.145325 8.174584 9.456045 10.593610 10.578948 40 H 5.894834 6.118528 7.456231 8.468843 8.314911 41 H 2.147736 1.082752 2.148131 3.405842 3.869850 42 H 3.913619 3.407357 2.149253 1.084170 2.164580 43 H 3.413222 3.871089 3.380557 2.164473 1.084426 44 H 2.745987 3.997282 4.938168 4.996110 4.060469 45 H 3.463032 4.490834 5.717376 6.142624 5.438198 46 H 3.323753 3.653151 4.731429 5.435603 5.218765 47 H 4.007062 4.726367 5.636756 5.956276 5.401453 48 H 2.666231 3.192340 3.926138 4.231390 3.841798 31 32 33 34 35 31 C 0.000000 32 H 6.471164 0.000000 33 H 3.117432 4.163176 0.000000 34 H 4.434834 5.041804 4.991837 0.000000 35 H 2.835070 7.123411 4.774671 3.474454 0.000000 36 H 7.861635 8.763983 8.546126 5.215682 5.208327 37 H 9.148038 8.400366 9.274037 5.629100 6.816925 38 H 11.042678 9.151978 10.907030 7.020374 8.941843 39 H 9.441815 7.427844 9.520624 5.020036 8.084769 40 H 7.128104 6.500379 7.601348 2.754085 5.631543 41 H 3.369617 5.279961 4.271640 3.172670 4.523957 42 H 3.390734 7.978164 4.877856 6.933488 6.066521 43 H 2.136493 7.994916 4.120442 6.556761 4.578739 44 H 2.813580 5.156127 2.673401 3.644864 2.555912 45 H 4.109595 4.603191 3.785075 2.558397 3.022816 46 H 4.246008 7.427527 6.270911 2.646222 3.063015 47 H 4.425246 8.602077 6.839664 3.874180 2.512208 48 H 3.061263 7.887601 5.749503 3.742136 2.475742 36 37 38 39 40 36 H 0.000000 37 H 2.314303 0.000000 38 H 4.712943 2.456634 0.000000 39 H 6.301888 4.960316 4.307091 0.000000 40 H 4.763061 4.301362 4.959248 2.472252 0.000000 41 H 8.207737 8.801714 10.083814 7.324910 5.427033 42 H 11.096395 12.247171 13.919994 11.568155 9.486601 43 H 9.735383 11.175006 13.142175 11.544247 9.236853 44 H 6.032267 7.103351 9.057906 8.307423 6.115843 45 H 4.834628 5.524724 7.341615 6.679750 4.609415 46 H 5.806062 6.877147 8.454566 6.378166 4.041684 47 H 5.370975 6.966494 8.866885 7.546367 5.158223 48 H 6.702439 8.112269 9.924880 8.088161 5.703244 41 42 43 44 45 41 H 0.000000 42 H 4.291512 0.000000 43 H 4.953829 2.522253 0.000000 44 H 4.482417 5.996540 4.539069 0.000000 45 H 4.566291 7.202003 6.089979 1.771754 0.000000 46 H 3.494633 6.389664 6.053160 4.766539 4.410740 47 H 4.896373 6.869244 5.980167 4.904612 4.824821 48 H 3.557907 5.127400 4.537366 4.413697 4.739209 46 47 48 46 H 0.000000 47 H 1.775210 0.000000 48 H 1.775001 1.770839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292906 0.0722191 0.0655550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1772409912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.004665 0.000923 -0.000422 Rot= 1.000000 -0.000015 -0.000041 0.000120 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2610. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3531 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3054 2487. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003863 A.U. after 7 cycles NFock= 7 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 -0.000027509 -0.000016300 0.000008419 2 9 0.000018550 0.000010659 -0.000012038 3 9 0.000022386 -0.000005231 -0.000015077 4 8 0.000023428 0.000007797 -0.000037521 5 7 -0.000052429 0.000054816 -0.000019094 6 7 0.000038094 0.000021677 -0.000027260 7 7 0.000033495 -0.000017848 -0.000006541 8 7 -0.000043180 0.000010850 -0.000023648 9 7 -0.000002894 -0.000001615 0.000000432 10 6 0.000030183 0.000000224 0.000054019 11 6 -0.000032278 -0.000043066 0.000019626 12 6 0.000002537 -0.000050828 -0.000020869 13 6 -0.000015515 0.000066412 -0.000039875 14 6 -0.000035725 -0.000044427 -0.000000549 15 6 0.000023109 0.000002959 0.000004695 16 6 0.000077302 0.000018343 0.000007839 17 6 0.000006596 0.000036731 -0.000019909 18 6 0.000005522 -0.000033469 0.000031899 19 6 0.000012212 -0.000005758 0.000001198 20 6 -0.000000199 0.000001500 -0.000004286 21 6 -0.000005026 -0.000001681 -0.000034855 22 6 0.000030396 -0.000013824 -0.000004279 23 6 -0.000024159 0.000007590 0.000007659 24 6 0.000004210 -0.000003270 0.000007246 25 6 -0.000013885 0.000013121 0.000012046 26 6 -0.000004199 -0.000014707 0.000015006 27 6 0.000008773 0.000009449 -0.000007177 28 6 -0.000035807 0.000004669 0.000041213 29 6 0.000006024 0.000001822 -0.000006241 30 6 0.000002950 0.000003151 -0.000014291 31 6 -0.000021083 0.000005820 0.000021906 32 1 0.000008428 0.000005061 -0.000000950 33 1 -0.000010947 0.000003197 0.000005276 34 1 -0.000011308 -0.000029715 0.000049651 35 1 0.000005405 -0.000011568 0.000010353 36 1 0.000004705 0.000002805 0.000001721 37 1 -0.000000743 -0.000004806 0.000001256 38 1 0.000002398 -0.000001669 -0.000005093 39 1 -0.000006444 0.000000341 0.000004157 40 1 -0.000005658 -0.000001400 -0.000001934 41 1 0.000002344 -0.000003119 -0.000007310 42 1 -0.000002603 0.000001340 0.000001907 43 1 0.000001370 0.000001356 -0.000001472 44 1 -0.000001592 0.000004635 -0.000008583 45 1 0.000005155 0.000007687 0.000008053 46 1 -0.000008245 -0.000000675 -0.000005553 47 1 -0.000010657 -0.000004784 -0.000000926 48 1 -0.000003486 0.000005751 0.000009756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077302 RMS 0.000020670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058921 RMS 0.000011728 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= -5.40D-07 DEPred=-5.75D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.12D-02 DXMaxT set to 7.59D-02 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00203 0.00291 0.00317 0.00604 0.00807 Eigenvalues --- 0.00934 0.01146 0.01287 0.01569 0.01609 Eigenvalues --- 0.01792 0.01877 0.02061 0.02069 0.02075 Eigenvalues --- 0.02130 0.02137 0.02154 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02250 0.02260 0.02265 Eigenvalues --- 0.02373 0.02465 0.02497 0.02959 0.03210 Eigenvalues --- 0.04368 0.04569 0.04793 0.05111 0.05428 Eigenvalues --- 0.05546 0.05617 0.05872 0.05962 0.06557 Eigenvalues --- 0.06977 0.08234 0.08529 0.09623 0.12730 Eigenvalues --- 0.15525 0.15738 0.15800 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16020 0.16028 0.16156 0.16865 0.18205 Eigenvalues --- 0.19005 0.19263 0.20693 0.22029 0.22080 Eigenvalues --- 0.22347 0.22878 0.23033 0.23432 0.23630 Eigenvalues --- 0.23966 0.24589 0.24873 0.24950 0.24993 Eigenvalues --- 0.25037 0.25122 0.25149 0.25807 0.26548 Eigenvalues --- 0.27573 0.27680 0.29141 0.29650 0.30626 Eigenvalues --- 0.31128 0.32748 0.33677 0.34390 0.34468 Eigenvalues --- 0.34535 0.34607 0.34711 0.34795 0.35324 Eigenvalues --- 0.35414 0.35447 0.35475 0.35486 0.35496 Eigenvalues --- 0.35671 0.35818 0.35870 0.35976 0.36225 Eigenvalues --- 0.38788 0.39785 0.40963 0.41622 0.42344 Eigenvalues --- 0.42968 0.43263 0.45365 0.46199 0.46565 Eigenvalues --- 0.46745 0.46864 0.46943 0.47359 0.47556 Eigenvalues --- 0.47684 0.47998 0.50071 0.50668 0.52079 Eigenvalues --- 0.53332 0.53991 0.55149 0.56364 0.59670 Eigenvalues --- 0.63063 0.65076 1.25804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.73295244D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07574 0.09184 -0.04886 -0.04788 -0.24787 RFO-DIIS coefs: -0.09712 0.28701 -0.01603 -0.01845 0.02161 Iteration 1 RMS(Cart)= 0.00103454 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28269 0.00002 0.00010 0.00002 0.00012 3.28281 R2 3.24025 -0.00001 0.00001 -0.00002 -0.00001 3.24024 R3 2.55951 -0.00002 0.00000 -0.00003 -0.00002 2.55949 R4 2.54137 0.00003 0.00003 0.00003 0.00005 2.54142 R5 2.65329 0.00002 -0.00004 0.00007 0.00004 2.65332 R6 1.84807 0.00006 -0.00019 0.00017 -0.00002 1.84805 R7 2.55199 0.00005 -0.00001 0.00008 0.00007 2.55206 R8 2.54303 -0.00005 0.00002 -0.00008 -0.00006 2.54297 R9 2.73314 0.00002 0.00003 0.00002 0.00006 2.73320 R10 2.49788 -0.00001 -0.00001 -0.00000 -0.00001 2.49786 R11 2.56657 0.00000 0.00001 0.00001 0.00001 2.56658 R12 2.49894 0.00005 -0.00002 0.00008 0.00006 2.49900 R13 2.46636 -0.00003 -0.00004 -0.00004 -0.00008 2.46628 R14 2.60524 0.00001 0.00002 0.00001 0.00003 2.60527 R15 2.19817 -0.00000 0.00001 -0.00000 0.00000 2.19817 R16 2.04457 0.00001 -0.00001 0.00002 0.00001 2.04459 R17 2.04288 0.00001 -0.00000 0.00002 0.00001 2.04289 R18 2.93702 -0.00001 -0.00004 -0.00003 -0.00006 2.93696 R19 2.06184 0.00001 0.00001 0.00000 0.00001 2.06185 R20 2.06220 0.00000 -0.00000 0.00001 0.00001 2.06221 R21 2.95933 0.00003 -0.00003 0.00011 0.00009 2.95942 R22 2.88194 -0.00001 -0.00006 -0.00002 -0.00008 2.88186 R23 2.89977 -0.00000 -0.00002 -0.00000 -0.00003 2.89975 R24 2.84286 -0.00001 -0.00000 -0.00005 -0.00005 2.84281 R25 2.06618 -0.00001 -0.00001 -0.00002 -0.00003 2.06615 R26 2.06450 -0.00001 -0.00000 -0.00002 -0.00002 2.06448 R27 2.06539 0.00001 -0.00000 0.00003 0.00003 2.06542 R28 2.06492 -0.00001 0.00001 -0.00002 -0.00002 2.06491 R29 2.59251 -0.00000 0.00000 -0.00001 -0.00001 2.59251 R30 2.04205 -0.00000 0.00000 -0.00001 -0.00001 2.04205 R31 2.77686 -0.00001 0.00002 -0.00003 -0.00001 2.77685 R32 2.70038 0.00001 -0.00001 0.00003 0.00002 2.70040 R33 2.65177 -0.00002 0.00000 -0.00005 -0.00005 2.65173 R34 2.65067 -0.00002 0.00003 -0.00005 -0.00003 2.65064 R35 2.61762 0.00002 -0.00000 0.00003 0.00003 2.61765 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.65117 -0.00003 0.00001 -0.00007 -0.00006 2.65111 R38 2.04969 -0.00000 0.00000 -0.00001 -0.00001 2.04967 R39 2.64928 -0.00001 0.00001 -0.00002 -0.00001 2.64926 R40 2.61948 0.00001 -0.00001 0.00002 0.00002 2.61950 R41 2.04996 -0.00001 0.00000 -0.00002 -0.00002 2.04993 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63801 0.00000 0.00001 0.00000 0.00001 2.63802 R44 2.63952 0.00002 -0.00003 0.00004 0.00001 2.63952 R45 2.62041 -0.00002 -0.00001 -0.00004 -0.00005 2.62036 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.61982 -0.00000 0.00001 -0.00001 0.00000 2.61982 R48 2.62937 -0.00001 -0.00001 -0.00001 -0.00002 2.62935 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61854 0.00002 0.00001 0.00003 0.00004 2.61858 R51 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 A1 1.56441 -0.00001 0.00001 -0.00005 -0.00004 1.56437 A2 1.85584 0.00000 -0.00003 0.00010 0.00007 1.85591 A3 1.91341 -0.00002 0.00005 -0.00013 -0.00008 1.91333 A4 2.11226 0.00002 -0.00005 0.00010 0.00005 2.11231 A5 2.25716 0.00001 0.00000 0.00002 0.00002 2.25718 A6 1.78776 0.00004 -0.00009 0.00020 0.00011 1.78787 A7 1.78489 0.00002 -0.00006 0.00011 0.00005 1.78494 A8 1.96055 0.00001 0.00001 0.00003 0.00004 1.96059 A9 2.01025 -0.00004 0.00010 -0.00021 -0.00011 2.01014 A10 2.12140 0.00003 -0.00005 0.00015 0.00010 2.12150 A11 2.15151 0.00001 -0.00005 0.00006 0.00001 2.15152 A12 1.92847 0.00001 0.00000 0.00002 0.00002 1.92849 A13 2.14617 -0.00001 0.00004 -0.00007 -0.00003 2.14613 A14 2.20848 0.00000 -0.00005 0.00006 0.00001 2.20849 A15 1.96950 0.00003 0.00008 0.00007 0.00015 1.96966 A16 1.89713 -0.00001 -0.00005 -0.00006 -0.00011 1.89702 A17 1.85925 -0.00002 0.00001 -0.00006 -0.00006 1.85919 A18 1.92899 -0.00001 0.00004 -0.00010 -0.00006 1.92893 A19 1.91176 0.00000 -0.00009 0.00012 0.00004 1.91180 A20 1.89465 0.00001 0.00002 0.00002 0.00004 1.89469 A21 1.91732 0.00001 0.00002 -0.00007 -0.00005 1.91727 A22 1.92599 -0.00002 -0.00004 -0.00012 -0.00016 1.92583 A23 1.87230 0.00000 -0.00016 0.00013 -0.00003 1.87226 A24 1.90632 -0.00000 0.00001 0.00001 0.00002 1.90634 A25 1.91541 -0.00001 0.00015 -0.00003 0.00012 1.91553 A26 1.92634 0.00002 0.00002 0.00008 0.00010 1.92644 A27 1.94746 0.00000 -0.00004 0.00006 0.00002 1.94748 A28 1.92816 -0.00001 0.00005 -0.00016 -0.00011 1.92805 A29 1.88422 0.00001 0.00002 0.00002 0.00005 1.88427 A30 1.91046 0.00001 -0.00003 0.00012 0.00009 1.91055 A31 1.90185 -0.00000 -0.00006 0.00004 -0.00002 1.90183 A32 1.89048 -0.00000 0.00006 -0.00009 -0.00003 1.89045 A33 1.92487 0.00001 0.00004 0.00008 0.00012 1.92499 A34 1.92555 0.00000 -0.00007 0.00004 -0.00003 1.92552 A35 1.93126 -0.00001 0.00004 -0.00012 -0.00008 1.93119 A36 1.89613 -0.00000 -0.00003 0.00002 -0.00001 1.89612 A37 1.89612 0.00000 0.00001 0.00001 0.00001 1.89613 A38 1.88900 0.00000 0.00001 -0.00002 -0.00002 1.88899 A39 1.98197 0.00000 -0.00002 0.00002 0.00000 1.98197 A40 2.14408 -0.00002 -0.00009 -0.00001 -0.00010 2.14398 A41 2.15683 0.00002 0.00011 -0.00001 0.00010 2.15693 A42 1.92808 0.00001 -0.00003 0.00008 0.00005 1.92814 A43 2.10547 -0.00000 0.00004 -0.00002 0.00001 2.10548 A44 2.24937 -0.00001 -0.00001 -0.00006 -0.00007 2.24931 A45 1.98967 -0.00001 0.00003 -0.00008 -0.00004 1.98963 A46 2.08875 0.00000 -0.00002 0.00003 0.00001 2.08875 A47 2.20467 0.00001 -0.00001 0.00005 0.00004 2.20471 A48 2.11514 0.00000 0.00006 0.00000 0.00006 2.11520 A49 2.09351 0.00001 -0.00006 0.00004 -0.00002 2.09349 A50 2.07453 -0.00001 -0.00000 -0.00004 -0.00004 2.07449 A51 2.10882 0.00000 -0.00000 0.00002 0.00002 2.10884 A52 2.09867 -0.00000 0.00001 -0.00000 0.00001 2.09867 A53 2.07555 -0.00000 -0.00001 -0.00002 -0.00003 2.07553 A54 2.09030 0.00001 -0.00000 0.00002 0.00002 2.09032 A55 2.09902 -0.00000 -0.00002 0.00001 -0.00001 2.09902 A56 2.09382 -0.00000 0.00002 -0.00004 -0.00001 2.09381 A57 2.09410 0.00001 0.00001 0.00002 0.00003 2.09413 A58 2.09537 0.00000 -0.00002 0.00003 0.00000 2.09537 A59 2.09371 -0.00001 0.00001 -0.00005 -0.00004 2.09368 A60 2.09003 0.00000 -0.00001 0.00002 0.00001 2.09004 A61 2.09374 -0.00000 0.00001 -0.00004 -0.00002 2.09372 A62 2.09941 0.00000 -0.00000 0.00001 0.00001 2.09942 A63 2.10894 0.00000 0.00001 0.00002 0.00002 2.10897 A64 2.08314 -0.00001 -0.00004 -0.00003 -0.00007 2.08307 A65 2.09107 0.00000 0.00003 0.00001 0.00005 2.09112 A66 2.10013 -0.00001 0.00000 -0.00002 -0.00002 2.10011 A67 2.14138 0.00002 0.00001 0.00003 0.00004 2.14142 A68 2.04161 -0.00001 -0.00001 -0.00001 -0.00002 2.04159 A69 2.09506 0.00000 0.00000 -0.00001 -0.00000 2.09506 A70 2.08684 0.00001 0.00004 0.00003 0.00007 2.08691 A71 2.10128 -0.00001 -0.00004 -0.00003 -0.00007 2.10121 A72 2.06959 -0.00000 -0.00002 -0.00000 -0.00003 2.06956 A73 2.07639 -0.00001 0.00001 -0.00003 -0.00002 2.07638 A74 2.13720 0.00001 0.00001 0.00003 0.00004 2.13724 A75 2.06190 -0.00000 -0.00003 -0.00001 -0.00003 2.06186 A76 2.10166 0.00000 0.00002 0.00001 0.00003 2.10169 A77 2.11963 -0.00000 0.00001 -0.00000 0.00000 2.11964 A78 2.08276 -0.00000 0.00002 -0.00001 0.00001 2.08277 A79 2.11909 -0.00000 0.00001 -0.00002 -0.00000 2.11909 A80 2.08134 0.00000 -0.00003 0.00002 -0.00001 2.08133 A81 2.08302 0.00001 0.00003 0.00002 0.00004 2.08306 A82 2.05231 -0.00001 -0.00003 -0.00001 -0.00004 2.05227 A83 2.14785 -0.00000 0.00000 -0.00000 -0.00000 2.14785 A84 3.14153 -0.00001 -0.00021 0.00013 -0.00007 3.14145 A85 3.14194 0.00000 0.00008 0.00012 0.00020 3.14213 D1 0.00087 0.00001 0.00026 -0.00009 0.00017 0.00104 D2 3.11659 0.00000 0.00024 -0.00016 0.00007 3.11666 D3 0.00695 -0.00001 -0.00016 -0.00006 -0.00022 0.00673 D4 -3.11216 -0.00000 -0.00022 0.00003 -0.00020 -3.11235 D5 1.28218 0.00000 0.00087 -0.00034 0.00052 1.28271 D6 -0.82069 0.00001 0.00086 -0.00023 0.00063 -0.82006 D7 -2.91990 -0.00001 0.00096 -0.00034 0.00062 -2.91928 D8 0.00131 0.00000 -0.00001 0.00018 0.00017 0.00149 D9 3.11698 -0.00000 -0.00005 -0.00004 -0.00009 3.11688 D10 -0.00219 0.00000 -0.00016 0.00023 0.00007 -0.00212 D11 -3.13236 0.00000 0.00017 -0.00006 0.00010 -3.13226 D12 -3.11505 0.00001 -0.00011 0.00048 0.00036 -3.11469 D13 0.03796 0.00001 0.00021 0.00018 0.00040 0.03835 D14 -1.55450 -0.00000 0.00081 -0.00003 0.00078 -1.55372 D15 2.58246 0.00000 0.00074 0.00009 0.00083 2.58329 D16 0.54394 0.00001 0.00075 0.00013 0.00088 0.54482 D17 1.55552 -0.00001 0.00076 -0.00030 0.00046 1.55597 D18 -0.59071 -0.00000 0.00069 -0.00019 0.00051 -0.59020 D19 -2.62923 0.00000 0.00070 -0.00015 0.00055 -2.62868 D20 -0.00006 -0.00001 0.00018 -0.00055 -0.00037 -0.00043 D21 3.13375 0.00000 -0.00006 0.00006 -0.00000 3.13375 D22 -0.00119 0.00001 -0.00027 0.00068 0.00041 -0.00078 D23 -3.13485 0.00000 -0.00003 0.00006 0.00004 -3.13482 D24 0.00198 -0.00001 0.00025 -0.00052 -0.00027 0.00170 D25 3.13165 -0.00001 -0.00009 -0.00022 -0.00031 3.13134 D26 -0.00849 -0.00000 -0.00029 0.00021 -0.00007 -0.00856 D27 -3.12399 0.00000 -0.00026 0.00029 0.00003 -3.12396 D28 0.01417 -0.00001 0.00016 -0.00026 -0.00010 0.01407 D29 -3.14149 -0.00000 0.00001 -0.00007 -0.00006 -3.14155 D30 0.92974 0.00001 -0.00006 0.00012 0.00006 0.92981 D31 3.04448 -0.00001 -0.00009 -0.00006 -0.00015 3.04433 D32 -1.12474 0.00001 0.00004 0.00003 0.00006 -1.12468 D33 3.05812 0.00001 -0.00005 0.00003 -0.00002 3.05810 D34 -1.11033 -0.00001 -0.00007 -0.00016 -0.00023 -1.11056 D35 1.00363 0.00001 0.00005 -0.00007 -0.00002 1.00361 D36 -1.13831 0.00001 -0.00006 0.00007 0.00001 -1.13829 D37 0.97642 -0.00001 -0.00009 -0.00011 -0.00020 0.97623 D38 3.09039 0.00001 0.00004 -0.00003 0.00001 3.09040 D39 -1.05841 -0.00000 0.00020 -0.00000 0.00020 -1.05821 D40 1.07117 0.00001 0.00017 0.00008 0.00025 1.07142 D41 3.13541 -0.00000 0.00028 -0.00010 0.00018 3.13559 D42 3.11532 0.00000 0.00019 0.00015 0.00035 3.11567 D43 -1.03829 0.00001 0.00016 0.00024 0.00040 -1.03789 D44 1.02595 -0.00000 0.00028 0.00005 0.00033 1.02628 D45 1.00802 0.00000 -0.00001 0.00013 0.00012 1.00814 D46 3.13760 0.00001 -0.00004 0.00022 0.00017 3.13777 D47 -1.08135 -0.00000 0.00008 0.00003 0.00011 -1.08124 D48 -0.01089 -0.00000 0.00035 -0.00005 0.00030 -0.01060 D49 -3.13974 0.00001 0.00021 0.00020 0.00041 -3.13932 D50 2.07144 0.00000 0.00036 -0.00007 0.00029 2.07172 D51 -1.05741 0.00001 0.00022 0.00018 0.00040 -1.05700 D52 -2.10988 0.00001 0.00048 -0.00003 0.00045 -2.10943 D53 1.04446 0.00002 0.00034 0.00023 0.00057 1.04502 D54 1.00832 -0.00001 0.00028 -0.00008 0.00020 1.00852 D55 3.10308 -0.00000 0.00023 0.00002 0.00024 3.10333 D56 -1.09011 -0.00001 0.00022 -0.00006 0.00016 -1.08996 D57 -1.13143 0.00000 0.00027 -0.00001 0.00027 -1.13116 D58 0.96333 0.00001 0.00022 0.00009 0.00031 0.96364 D59 3.05333 0.00000 0.00021 0.00001 0.00022 3.05355 D60 3.08725 0.00000 0.00025 0.00001 0.00026 3.08751 D61 -1.10117 0.00001 0.00019 0.00011 0.00030 -1.10087 D62 0.98882 0.00000 0.00019 0.00003 0.00021 0.98904 D63 2.36437 -0.00000 -0.00139 0.00000 -0.00139 2.36299 D64 -0.80569 -0.00001 -0.00142 -0.00008 -0.00150 -0.80718 D65 -1.76761 0.00000 -0.00144 0.00006 -0.00138 -1.76898 D66 1.34552 -0.00000 -0.00146 -0.00002 -0.00149 1.34403 D67 0.30396 0.00000 -0.00149 0.00012 -0.00137 0.30260 D68 -2.86610 -0.00000 -0.00151 0.00004 -0.00148 -2.86757 D69 -0.01324 0.00001 0.00004 0.00019 0.00023 -0.01301 D70 -3.13966 0.00001 0.00020 -0.00001 0.00018 -3.13948 D71 3.10349 0.00000 0.00011 0.00010 0.00021 3.10370 D72 -0.02292 -0.00000 0.00027 -0.00011 0.00016 -0.02276 D73 2.86551 0.00001 0.00061 0.00051 0.00112 2.86663 D74 -0.27711 0.00001 0.00057 0.00053 0.00109 -0.27602 D75 -0.29204 0.00001 0.00044 0.00072 0.00116 -0.29087 D76 2.84852 0.00001 0.00040 0.00074 0.00114 2.84966 D77 3.13039 0.00000 -0.00009 0.00013 0.00004 3.13043 D78 -0.02991 0.00000 -0.00005 0.00012 0.00008 -0.02983 D79 -0.01018 0.00000 -0.00004 0.00011 0.00007 -0.01012 D80 3.11270 0.00000 0.00000 0.00010 0.00010 3.11280 D81 -3.13358 -0.00000 0.00009 -0.00011 -0.00002 -3.13360 D82 -0.00075 -0.00000 0.00014 -0.00013 0.00001 -0.00074 D83 0.00701 -0.00000 0.00004 -0.00009 -0.00005 0.00696 D84 3.13984 -0.00000 0.00009 -0.00011 -0.00002 3.13982 D85 0.00642 -0.00000 0.00001 -0.00005 -0.00004 0.00638 D86 3.13852 -0.00000 0.00002 -0.00004 -0.00002 3.13850 D87 -3.11670 -0.00000 -0.00004 -0.00004 -0.00008 -3.11678 D88 0.01539 -0.00000 -0.00002 -0.00003 -0.00006 0.01533 D89 3.13867 -0.00000 0.00004 -0.00003 0.00000 3.13868 D90 0.00062 -0.00000 0.00003 -0.00003 -0.00001 0.00062 D91 0.00655 -0.00000 0.00002 -0.00004 -0.00002 0.00653 D92 -3.13150 -0.00000 0.00002 -0.00004 -0.00003 -3.13153 D93 3.14139 0.00000 -0.00004 0.00005 0.00002 3.14141 D94 0.00362 0.00000 -0.00004 0.00004 0.00001 0.00362 D95 -0.00375 0.00000 -0.00003 0.00005 0.00003 -0.00372 D96 -3.14152 0.00000 -0.00003 0.00004 0.00002 -3.14150 D97 -0.00013 0.00000 -0.00001 0.00001 -0.00000 -0.00013 D98 -3.13292 0.00000 -0.00006 0.00003 -0.00003 -3.13295 D99 3.13763 0.00000 -0.00001 0.00002 0.00001 3.13764 D100 0.00484 0.00000 -0.00006 0.00004 -0.00002 0.00482 D101 -3.12915 0.00000 -0.00012 0.00016 0.00004 -3.12911 D102 0.01310 0.00000 -0.00011 0.00018 0.00008 0.01318 D103 0.00040 -0.00000 0.00001 -0.00008 -0.00007 0.00033 D104 -3.14053 -0.00000 0.00002 -0.00006 -0.00003 -3.14056 D105 -0.00973 0.00000 0.00027 -0.00018 0.00009 -0.00964 D106 3.12963 -0.00000 0.00011 -0.00011 -0.00000 3.12963 D107 -3.13898 0.00001 0.00014 0.00007 0.00021 -3.13877 D108 0.00038 0.00000 -0.00002 0.00013 0.00011 0.00049 D109 3.14075 0.00000 -0.00000 -0.00001 -0.00002 3.14073 D110 -0.00094 0.00000 -0.00001 -0.00000 -0.00001 -0.00095 D111 -0.00151 -0.00000 -0.00002 -0.00004 -0.00006 -0.00157 D112 3.13998 -0.00000 -0.00002 -0.00003 -0.00005 3.13993 D113 -3.14103 0.00000 0.00001 0.00005 0.00006 -3.14097 D114 0.00056 0.00000 -0.00002 0.00003 0.00002 0.00057 D115 0.00066 0.00000 0.00001 0.00004 0.00005 0.00072 D116 -3.14094 -0.00000 -0.00001 0.00002 0.00001 -3.14093 D117 0.00013 -0.00000 -0.00002 0.00000 -0.00002 0.00011 D118 -3.14078 -0.00000 -0.00005 -0.00003 -0.00008 -3.14086 D119 -3.14146 0.00000 0.00000 0.00003 0.00003 -3.14143 D120 0.00082 -0.00000 -0.00002 -0.00001 -0.00003 0.00079 D121 3.13874 -0.00001 -0.00013 -0.00003 -0.00016 3.13858 D122 -0.00066 -0.00000 0.00003 -0.00009 -0.00006 -0.00072 D123 -0.00353 -0.00001 -0.00010 0.00000 -0.00010 -0.00363 D124 3.14026 0.00000 0.00005 -0.00006 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.005846 0.000006 NO RMS Displacement 0.001035 0.000004 NO Predicted change in Energy=-1.302287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965522 7.978651 6.698989 2 9 0 -1.992916 10.817385 2.789841 3 9 0 2.391913 9.344737 -0.041025 4 8 0 1.083875 8.428509 4.480977 5 7 0 1.110492 11.215054 5.090787 6 7 0 2.125778 10.941464 5.938240 7 7 0 2.679781 12.653062 4.566183 8 7 0 -0.489177 7.380013 6.492201 9 7 0 3.766059 4.199166 11.972167 10 6 0 3.039282 11.828684 5.583924 11 6 0 1.458267 12.233239 4.282574 12 6 0 -0.109894 10.439157 5.114353 13 6 0 -0.053133 9.196437 4.182759 14 6 0 -1.352396 8.344569 4.379660 15 6 0 -1.369522 7.119486 3.455805 16 6 0 -1.475267 7.895483 5.810147 17 6 0 -2.183660 7.276739 8.054008 18 6 0 -0.863935 7.030036 7.771948 19 6 0 2.981037 4.681428 11.262059 20 6 0 0.123745 6.433393 8.681767 21 6 0 -0.109298 6.365252 10.063834 22 6 0 0.821233 5.789323 10.913069 23 6 0 2.016268 5.273356 10.389791 24 6 0 2.264739 5.342813 9.011805 25 6 0 1.324385 5.918150 8.171437 26 6 0 0.072124 9.645997 2.730907 27 6 0 1.188697 9.284673 1.974947 28 6 0 1.303518 9.709137 0.659880 29 6 0 0.339764 10.492785 0.044216 30 6 0 -0.778806 10.860366 0.785607 31 6 0 -0.891493 10.436125 2.099936 32 1 0 3.997095 11.885659 6.083888 33 1 0 0.799622 12.634185 3.524878 34 1 0 0.898133 7.980319 5.330094 35 1 0 -2.210764 8.979444 4.143929 36 1 0 -2.733869 7.068607 8.960463 37 1 0 -1.018335 6.780870 10.485937 38 1 0 0.633005 5.744082 11.980293 39 1 0 3.188734 4.943787 8.607137 40 1 0 1.511954 5.965149 7.104622 41 1 0 1.961244 8.671884 2.422178 42 1 0 0.462971 10.805624 -0.986498 43 1 0 -1.565246 11.471616 0.356815 44 1 0 -0.942053 11.087798 4.836430 45 1 0 -0.251831 10.115192 6.146719 46 1 0 -0.489896 6.497033 3.635557 47 1 0 -2.264956 6.519617 3.637317 48 1 0 -1.371105 7.427477 2.407407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928064 0.000000 3 F 8.717573 5.423027 0.000000 4 O 4.638919 4.246565 4.795721 0.000000 5 N 5.447432 3.883766 5.610313 2.852614 0.000000 6 N 5.939557 5.185698 6.194511 3.086117 1.350495 7 N 7.633376 5.325335 5.679282 4.516749 2.192200 8 N 2.556054 5.271075 7.405664 2.760228 4.385253 9 N 9.349069 12.699674 13.140850 9.011070 10.179789 10 C 7.219681 5.844027 6.182970 4.074469 2.083256 11 C 6.596248 4.017905 5.282863 3.828250 1.345680 12 C 4.088982 3.015326 5.833928 2.422593 1.446345 13 C 4.036883 2.886252 4.882683 1.404078 2.500671 14 C 2.848746 3.008756 5.879000 2.439822 3.848533 15 C 3.715323 3.808752 5.597138 2.963727 5.059379 16 C 1.737186 4.234115 7.161818 2.932579 4.268862 17 C 1.714661 6.346969 9.525862 4.976938 5.928107 18 C 2.543183 6.359246 8.775017 4.071877 5.348024 19 C 8.188703 11.583120 12.241455 7.976397 9.179968 20 C 3.982813 7.642934 9.471410 4.748576 6.060783 21 C 4.699282 8.733870 10.827814 6.070337 7.052636 22 C 6.073807 9.959301 11.623260 6.957449 7.963743 23 C 6.764531 10.225902 11.203534 6.763019 8.012718 24 C 6.297014 9.317264 9.898752 5.607527 7.154710 25 C 4.981673 7.998035 8.962457 4.469815 6.131341 26 C 5.268112 2.374871 3.627091 2.359801 3.018142 27 C 6.424936 3.624351 2.348506 2.650319 3.666189 28 C 7.595401 4.078164 1.344864 4.035967 4.683800 29 C 7.844220 3.617350 2.352997 4.949726 5.155926 30 C 6.932106 2.343686 3.610251 4.799924 4.714851 31 C 5.611779 1.354423 4.068857 3.688083 3.682372 32 H 8.007565 6.918973 6.822569 4.796671 3.125450 33 H 6.776820 3.411643 5.106027 4.322341 2.136035 34 H 4.098988 4.781213 5.739506 0.977944 3.250519 35 H 2.845976 2.293260 6.231526 3.357347 4.114029 36 H 2.448695 7.258025 10.605715 6.040720 6.851754 37 H 4.423482 8.744894 11.358703 6.572180 7.300791 38 H 6.770145 10.821195 12.671643 7.978043 8.810495 39 H 7.122239 9.756515 9.736220 5.796457 7.484156 40 H 4.926105 7.378729 7.953377 3.624211 5.637216 41 H 6.560846 4.513727 2.589513 2.251146 3.783248 42 H 8.877672 4.504692 2.597870 5.994121 6.125382 43 H 7.374602 2.555491 4.510100 5.769494 5.443886 44 H 4.150946 2.316455 6.159801 3.361926 2.072157 45 H 3.497703 3.846178 6.772825 2.720975 2.044656 46 H 4.208150 4.651854 5.470969 2.630987 5.190247 47 H 3.463150 4.388967 6.572513 3.945922 5.962663 48 H 4.611250 3.467619 4.881702 3.365811 5.263515 6 7 8 9 10 6 N 0.000000 7 N 2.262527 0.000000 8 N 4.452954 6.446463 0.000000 9 N 9.195508 11.291455 7.632486 0.000000 10 C 1.321813 1.358175 5.750276 9.977344 0.000000 11 C 2.203517 1.322415 5.677041 11.357908 2.087292 12 C 2.435022 3.603352 3.376490 10.049383 3.473988 13 C 3.297649 4.423131 2.970362 10.011684 4.295931 14 C 4.612020 5.903927 2.477568 10.051323 5.733772 15 C 5.743442 6.946240 3.172157 10.364887 6.792863 16 C 4.718256 6.437890 1.305097 8.894084 5.991862 17 C 6.039697 8.045050 2.306768 7.760321 7.355314 18 C 5.253583 7.379246 1.378651 6.862398 6.561218 19 C 8.262116 10.415012 6.486625 1.163223 9.128411 20 C 5.644269 7.883884 2.462917 5.393047 6.870673 21 C 6.554220 8.805662 3.732374 4.832396 7.735130 22 C 7.279788 9.531426 4.877658 3.510312 8.354245 23 C 7.208033 9.424156 5.089840 2.592212 8.192389 24 C 6.388348 8.565953 4.252369 3.510788 7.376774 25 C 5.555455 7.758479 2.871565 4.833448 6.676114 26 C 4.022775 4.382984 4.426858 11.345219 4.659169 27 C 4.396677 4.503763 5.181561 11.508674 4.787627 28 C 5.482320 5.081338 6.531044 12.821533 5.634853 29 C 6.175005 5.530883 7.207843 13.914925 6.305584 30 C 5.915473 5.428474 6.690437 13.790087 6.208001 31 C 4.908348 4.873518 5.365974 12.571929 5.434003 32 H 2.101081 2.151198 6.371359 9.685421 1.081949 33 H 3.232386 2.149342 6.170279 12.300650 3.147155 34 H 3.262719 5.058889 1.906696 8.163287 4.411220 35 H 5.086716 6.131166 3.322111 10.947821 6.144489 36 H 6.910067 8.933277 3.350811 7.717066 8.209058 37 H 6.919360 9.121524 4.072949 5.635999 8.122464 38 H 8.108486 10.338874 5.835642 3.493259 9.150196 39 H 6.650188 8.719017 4.892360 3.494452 7.520901 40 H 5.147905 7.248149 2.526148 5.647360 6.247103 41 H 4.188169 4.578518 4.923269 10.698824 4.596106 42 H 7.122878 6.257758 8.280842 14.915853 7.131233 43 H 6.712454 6.093837 7.452658 14.704685 6.975088 44 H 3.262973 3.954841 4.085871 10.978994 4.118093 45 H 2.525711 4.187270 2.767110 9.223808 3.752895 46 H 5.647749 6.986388 2.989995 9.638071 6.684141 47 H 6.642705 7.932992 3.470451 10.546438 7.753091 48 H 6.086303 6.955338 4.179185 11.326829 6.993740 11 12 13 14 15 11 C 0.000000 12 C 2.523829 0.000000 13 C 3.393591 1.554170 0.000000 14 C 4.799063 2.543793 1.566056 0.000000 15 C 5.901729 3.918886 2.564189 1.534481 0.000000 16 C 5.454835 2.969622 2.522566 1.504350 2.481186 17 C 7.214862 4.789882 4.817775 3.915621 4.672368 18 C 6.681442 4.387881 4.270008 3.670723 4.346575 19 C 10.395282 8.972156 8.927933 8.919903 9.263320 20 C 7.400815 5.369094 5.282686 4.933529 5.478252 21 C 8.385314 6.410465 6.527312 6.145960 6.769275 22 C 9.267865 7.490865 7.594078 7.344343 7.885400 23 C 9.276284 7.683509 7.628908 7.543336 7.934226 24 C 8.396070 6.841179 6.598684 6.599316 6.872667 25 C 7.417650 5.642909 5.343620 5.237389 5.562152 26 C 3.320073 2.518541 1.525013 2.537983 2.997845 27 C 3.753912 3.588181 2.534632 3.622650 3.664076 28 C 4.418026 4.730010 3.809729 4.769978 4.654957 29 C 4.716345 5.090321 4.354587 5.125848 5.093108 30 C 4.372419 4.400330 3.851740 4.424416 4.633906 31 C 3.676262 3.114100 2.564727 3.127968 3.614829 32 H 3.132282 4.460910 5.220206 6.637828 7.643547 33 H 1.081053 2.858636 3.602515 4.874694 5.926370 34 H 4.415696 2.666186 1.923597 2.469996 3.065331 35 H 4.905935 2.736082 2.168863 1.093358 2.154216 36 H 8.132040 5.747905 5.877113 4.951798 5.671446 37 H 8.622273 6.562183 6.818844 6.312161 7.047039 38 H 10.101737 8.350853 8.555178 8.274899 8.863901 39 H 8.650576 7.299286 6.940450 7.075220 7.214401 40 H 6.874284 5.158324 4.629039 4.614277 4.790539 41 H 4.049359 3.828926 2.726264 3.862523 3.817371 42 H 5.549038 6.138637 5.438480 6.176407 6.056377 43 H 5.013311 5.081161 4.701146 5.099707 5.346315 44 H 2.716676 1.091085 2.189683 2.811107 4.223311 45 H 3.299333 1.091274 2.177322 2.732919 4.179056 46 H 6.092457 4.227480 2.788722 2.170481 1.092474 47 H 6.850125 4.710491 3.514972 2.171241 1.092974 48 H 5.883616 4.241277 2.831632 2.175130 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433018 0.000000 18 C 2.229661 1.371895 0.000000 19 C 7.740293 6.610699 5.699179 0.000000 20 C 3.597324 2.535633 1.469443 4.229824 0.000000 21 C 4.722428 3.028727 2.502830 3.717685 1.403233 22 C 5.979099 4.406361 3.774361 2.452342 2.424876 23 C 6.327677 5.206614 4.270199 1.428989 2.800835 24 C 5.545663 4.944259 3.764647 2.452378 2.425314 25 C 4.162161 3.763766 2.486891 3.718322 1.402658 26 C 3.865286 6.247987 5.756001 10.290251 6.762856 27 C 4.871890 7.235991 6.549954 10.519163 7.365144 28 C 6.126683 8.529367 7.902970 11.853191 8.744886 29 C 6.579231 8.992630 8.553208 12.906905 9.546340 30 C 5.875508 8.224697 7.967913 12.730740 9.097364 31 C 4.534460 6.863118 6.616187 11.491629 7.770011 32 H 6.778140 7.957717 7.075043 8.930105 7.174888 33 H 5.731743 7.623334 7.225754 11.307913 8.093215 34 H 2.422947 4.172790 3.157621 7.099957 3.771786 35 H 2.119484 4.264816 4.333205 9.802832 5.703006 36 H 3.491746 1.080606 2.216013 6.607278 2.940600 37 H 4.828474 2.741925 2.729773 4.583121 2.163358 38 H 6.866151 5.069354 4.648083 2.675510 3.408045 39 H 6.187775 5.883132 4.634015 2.675927 3.408615 40 H 3.784883 4.034745 2.687778 4.592432 2.152618 41 H 4.887816 7.130510 6.268759 9.752293 6.897079 42 H 7.643303 10.059246 9.629440 13.923850 10.616347 43 H 6.521937 8.787845 8.672005 13.627168 9.876295 44 H 3.379840 5.139900 5.008872 9.885390 6.130744 45 H 2.556792 3.927662 3.540371 8.132892 4.485885 46 H 2.766850 4.795778 4.187329 8.573642 5.083782 47 H 2.690317 4.481852 4.395288 9.435893 5.582097 48 H 3.436352 5.706756 5.403099 10.241425 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411746 1.402909 0.000000 24 C 2.790735 2.428556 1.401930 0.000000 25 C 2.415888 2.790395 2.411546 1.386180 0.000000 26 C 8.035423 9.076501 9.030957 7.923044 6.713000 27 C 8.697005 9.604297 9.358693 8.137167 7.053253 28 C 10.080276 10.987512 10.717058 9.473298 8.414006 29 C 10.845780 11.852693 11.708289 10.518811 9.378085 30 C 10.331495 11.438579 11.457202 10.362282 9.132327 31 C 8.978169 10.109279 10.189748 9.147544 7.885768 32 H 7.948417 8.400738 8.135541 7.374455 6.863847 33 H 9.104043 10.071642 10.138495 9.242134 8.183582 34 H 5.102123 5.997999 5.846230 4.730650 3.536589 35 H 6.804075 8.074103 8.403195 7.546617 6.171679 36 H 2.932663 4.252997 5.275387 5.288392 4.291334 37 H 1.085014 2.132982 3.389787 3.875519 3.404340 38 H 2.147016 1.084640 2.159791 3.411084 3.875008 39 H 3.875506 3.411351 2.158969 1.084779 2.148258 40 H 3.397864 3.874568 3.394885 2.142740 1.084198 41 H 8.246369 9.039027 8.662325 7.389046 6.406451 42 H 11.922845 12.918642 12.745143 11.534935 10.416199 43 H 11.064401 12.223675 12.325027 11.275632 10.012955 44 H 7.093777 8.252791 8.567335 7.792440 6.556239 45 H 5.424588 6.525542 6.825783 6.108800 4.919258 46 H 6.440883 7.428465 7.307388 6.150145 4.919444 47 H 6.780178 7.936905 8.091845 7.126579 5.814067 48 H 7.832072 8.935109 8.934930 7.821972 6.539707 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410285 1.386634 0.000000 29 C 2.829663 2.430626 1.386350 0.000000 30 C 2.446010 2.787186 2.382689 1.391394 0.000000 31 C 1.396776 2.380894 2.724031 2.396913 1.385691 32 H 5.627074 5.615659 6.435252 7.196791 7.206402 33 H 3.176304 3.711185 4.125291 4.112429 3.625117 34 H 3.195707 3.611479 4.996403 5.879181 5.635526 35 H 2.766315 4.044006 5.002122 5.059945 4.106908 36 H 7.302321 8.312334 9.600655 10.033528 9.221062 37 H 8.338977 9.142044 10.512714 11.164779 10.525971 38 H 10.054385 10.627865 12.013450 12.849362 12.389130 39 H 8.145803 8.174924 9.456293 10.593942 10.579395 40 H 5.895009 6.118602 7.456245 8.468934 8.315087 41 H 2.147786 1.082754 2.148067 3.405816 3.869844 42 H 3.913643 3.407364 2.149271 1.084168 2.164570 43 H 3.413236 3.871082 3.380531 2.164462 1.084425 44 H 2.746009 3.997429 4.938306 4.996240 4.060485 45 H 3.463071 4.490943 5.717464 6.142729 5.438245 46 H 3.324189 3.653250 4.731659 5.436184 5.219613 47 H 4.007215 4.726174 5.636681 5.956593 5.402128 48 H 2.666344 3.191987 3.925994 4.231768 3.842627 31 32 33 34 35 31 C 0.000000 32 H 6.470805 0.000000 33 H 3.117980 4.163251 0.000000 34 H 4.434824 5.042167 4.992692 0.000000 35 H 2.835543 7.123696 4.775226 3.474259 0.000000 36 H 7.861384 8.762680 8.544402 5.215576 5.208065 37 H 9.148880 8.401872 9.274838 5.629764 6.817381 38 H 11.043587 9.154434 10.908498 7.021125 8.942214 39 H 9.442335 7.430331 9.522575 5.020596 8.084635 40 H 7.128328 6.501558 7.602501 2.754385 5.631190 41 H 3.369643 5.280261 4.273774 3.172450 4.523789 42 H 3.390749 7.977898 4.879496 6.933329 6.066719 43 H 2.136506 7.994400 4.120776 6.556744 4.579285 44 H 2.813473 5.156347 2.672997 3.645053 2.556236 45 H 4.109577 4.603463 3.784830 2.558706 3.022997 46 H 4.246865 7.427295 6.272140 2.645415 3.063036 47 H 4.425943 8.601941 6.840484 3.873535 2.512039 48 H 3.062112 7.887298 5.750705 3.741279 2.475709 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.712704 2.456613 0.000000 39 H 6.302137 4.960261 4.307018 0.000000 40 H 4.763274 4.301285 4.959192 2.472311 0.000000 41 H 8.207542 8.802161 10.084334 7.325240 5.427113 42 H 11.096266 12.247844 13.920696 11.568437 9.486664 43 H 9.735242 11.175927 13.143142 11.544726 9.237058 44 H 6.030933 7.104392 9.059298 8.308460 6.116239 45 H 4.833151 5.525762 7.343031 6.680911 4.609921 46 H 5.806611 6.876592 8.453547 6.376637 4.040386 47 H 5.371885 6.966055 8.865939 7.544871 5.157004 48 H 6.702869 8.112040 9.924233 8.086871 5.702127 41 42 43 44 45 41 H 0.000000 42 H 4.291473 0.000000 43 H 4.953823 2.522241 0.000000 44 H 4.482676 5.996683 4.539013 0.000000 45 H 4.566514 7.202113 6.089987 1.771787 0.000000 46 H 3.494332 6.390251 6.054172 4.766725 4.410633 47 H 4.895874 6.869578 5.981102 4.904714 4.824720 48 H 3.557150 5.127798 4.538467 4.413863 4.739097 46 47 48 46 H 0.000000 47 H 1.775204 0.000000 48 H 1.774994 1.770835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293072 0.0722020 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1251742357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.002090 0.000385 -0.000182 Rot= 1.000000 -0.000006 -0.000022 0.000050 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003874 A.U. after 7 cycles NFock= 7 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 -0.000001124 -0.000006701 0.000012695 2 9 0.000009935 -0.000006458 -0.000000867 3 9 0.000007197 -0.000000954 -0.000007131 4 8 0.000022906 0.000000010 -0.000033789 5 7 0.000002638 0.000020094 -0.000004611 6 7 0.000001461 0.000007706 0.000028290 7 7 -0.000007289 0.000028589 0.000010476 8 7 -0.000005528 0.000007827 -0.000016573 9 7 -0.000000981 0.000006505 -0.000004167 10 6 -0.000004051 -0.000034839 -0.000023012 11 6 0.000008299 -0.000024279 -0.000007453 12 6 0.000002845 -0.000013069 -0.000005444 13 6 0.000006270 0.000029108 -0.000017749 14 6 -0.000011334 -0.000023324 -0.000006369 15 6 0.000004177 0.000003330 0.000004272 16 6 0.000002376 0.000000700 0.000008286 17 6 -0.000002169 0.000020942 -0.000015159 18 6 0.000003834 -0.000014228 0.000018896 19 6 -0.000001026 -0.000016044 0.000003354 20 6 0.000001652 0.000003728 -0.000012099 21 6 -0.000004631 -0.000003604 -0.000006203 22 6 0.000003539 0.000000164 -0.000001908 23 6 -0.000002269 0.000004922 0.000000572 24 6 -0.000001828 0.000001574 -0.000004460 25 6 0.000001424 0.000005399 0.000005248 26 6 -0.000003502 0.000005084 0.000005450 27 6 0.000006457 0.000000765 -0.000003943 28 6 -0.000013860 0.000002404 0.000010710 29 6 0.000005670 0.000001360 -0.000001796 30 6 0.000000292 0.000001214 -0.000000174 31 6 -0.000013991 0.000010929 0.000003526 32 1 -0.000000060 0.000000725 -0.000000514 33 1 -0.000001626 0.000000568 0.000000608 34 1 -0.000003426 -0.000026447 0.000053104 35 1 -0.000001304 0.000004151 0.000003991 36 1 -0.000002109 0.000000626 -0.000000219 37 1 0.000000845 -0.000005507 0.000004095 38 1 -0.000001336 -0.000001066 -0.000000469 39 1 -0.000000634 -0.000001169 -0.000001576 40 1 0.000001017 -0.000004991 -0.000000512 41 1 -0.000002360 -0.000000158 -0.000001662 42 1 -0.000000958 0.000000490 0.000000805 43 1 0.000000346 0.000001141 -0.000000738 44 1 0.000000050 0.000002235 0.000001462 45 1 -0.000000214 0.000003630 0.000003023 46 1 -0.000001919 0.000001805 -0.000001383 47 1 -0.000001817 0.000001033 -0.000001043 48 1 -0.000001887 0.000004081 0.000002159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053104 RMS 0.000010529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058925 RMS 0.000006248 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= -1.04D-07 DEPred=-1.30D-07 R= 8.02D-01 Trust test= 8.02D-01 RLast= 5.03D-03 DXMaxT set to 7.59D-02 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00169 0.00305 0.00323 0.00596 0.00807 Eigenvalues --- 0.00948 0.01065 0.01302 0.01566 0.01616 Eigenvalues --- 0.01792 0.01874 0.02056 0.02068 0.02084 Eigenvalues --- 0.02130 0.02138 0.02167 0.02172 0.02174 Eigenvalues --- 0.02176 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02247 0.02256 0.02261 0.02266 Eigenvalues --- 0.02368 0.02475 0.02506 0.03059 0.03725 Eigenvalues --- 0.04370 0.04608 0.04826 0.05189 0.05460 Eigenvalues --- 0.05541 0.05605 0.05940 0.06168 0.06571 Eigenvalues --- 0.06956 0.08298 0.08531 0.09595 0.12688 Eigenvalues --- 0.15247 0.15713 0.15828 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16014 0.16035 0.16179 0.16787 0.18208 Eigenvalues --- 0.18958 0.19287 0.20591 0.22029 0.22297 Eigenvalues --- 0.22325 0.22883 0.23278 0.23402 0.23725 Eigenvalues --- 0.23968 0.24560 0.24792 0.24971 0.24990 Eigenvalues --- 0.25019 0.25061 0.25237 0.25809 0.26789 Eigenvalues --- 0.27612 0.28229 0.29157 0.29692 0.30610 Eigenvalues --- 0.31115 0.33238 0.33887 0.34462 0.34501 Eigenvalues --- 0.34541 0.34619 0.34702 0.34794 0.35322 Eigenvalues --- 0.35414 0.35447 0.35466 0.35488 0.35493 Eigenvalues --- 0.35669 0.35824 0.35881 0.35992 0.36306 Eigenvalues --- 0.38955 0.39961 0.40977 0.41624 0.42343 Eigenvalues --- 0.42949 0.43238 0.45374 0.46361 0.46467 Eigenvalues --- 0.46738 0.46769 0.46883 0.47365 0.47604 Eigenvalues --- 0.47712 0.47999 0.49772 0.51158 0.52215 Eigenvalues --- 0.52928 0.53984 0.54960 0.57005 0.59433 Eigenvalues --- 0.62765 0.66618 1.25869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.46113329D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08602 0.07857 -0.12730 -0.07293 0.00191 RFO-DIIS coefs: -0.05883 0.04284 0.02859 0.00402 0.01711 Iteration 1 RMS(Cart)= 0.00041750 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28281 0.00000 0.00006 -0.00000 0.00006 3.28286 R2 3.24024 -0.00001 0.00002 -0.00006 -0.00004 3.24020 R3 2.55949 -0.00001 -0.00001 -0.00002 -0.00002 2.55946 R4 2.54142 0.00001 0.00001 0.00001 0.00003 2.54145 R5 2.65332 0.00003 -0.00001 0.00007 0.00007 2.65339 R6 1.84805 0.00006 -0.00005 0.00013 0.00008 1.84812 R7 2.55206 0.00000 0.00002 0.00001 0.00003 2.55209 R8 2.54297 -0.00001 -0.00002 -0.00001 -0.00003 2.54294 R9 2.73320 -0.00000 -0.00000 0.00002 0.00002 2.73321 R10 2.49786 -0.00001 -0.00001 -0.00001 -0.00001 2.49785 R11 2.56658 0.00001 0.00001 0.00001 0.00002 2.56660 R12 2.49900 -0.00000 0.00001 0.00001 0.00001 2.49901 R13 2.46628 -0.00001 -0.00004 -0.00001 -0.00004 2.46623 R14 2.60527 0.00000 0.00002 0.00000 0.00002 2.60529 R15 2.19817 -0.00001 0.00000 -0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 0.00000 2.04459 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00001 -0.00005 0.00004 -0.00002 2.93694 R19 2.06185 0.00000 0.00000 -0.00000 0.00000 2.06185 R20 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 R21 2.95942 0.00002 -0.00003 0.00012 0.00010 2.95951 R22 2.88186 0.00000 -0.00008 0.00006 -0.00002 2.88184 R23 2.89975 -0.00001 -0.00001 -0.00002 -0.00003 2.89972 R24 2.84281 -0.00001 -0.00002 0.00000 -0.00002 2.84279 R25 2.06615 0.00000 0.00000 -0.00001 -0.00001 2.06613 R26 2.06448 -0.00000 -0.00001 -0.00000 -0.00001 2.06446 R27 2.06542 0.00000 0.00001 -0.00000 0.00001 2.06543 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00001 2.06490 R29 2.59251 0.00000 -0.00001 0.00001 0.00001 2.59251 R30 2.04205 0.00000 -0.00000 0.00001 0.00000 2.04205 R31 2.77685 -0.00001 0.00001 -0.00003 -0.00002 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 0.00000 2.70040 R33 2.65173 -0.00000 -0.00002 0.00001 -0.00001 2.65172 R34 2.65064 -0.00000 -0.00001 0.00001 0.00000 2.65064 R35 2.61765 -0.00000 0.00001 -0.00001 0.00001 2.61766 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R37 2.65111 -0.00000 -0.00002 0.00001 -0.00002 2.65110 R38 2.04967 0.00000 -0.00001 0.00000 -0.00000 2.04967 R39 2.64926 0.00000 -0.00001 0.00001 0.00000 2.64927 R40 2.61950 -0.00000 0.00001 -0.00001 -0.00000 2.61950 R41 2.04993 0.00000 -0.00001 0.00000 -0.00000 2.04993 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63802 0.00000 0.00000 0.00001 0.00001 2.63804 R44 2.63952 0.00000 -0.00002 0.00003 0.00001 2.63954 R45 2.62036 -0.00000 -0.00002 0.00000 -0.00002 2.62034 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.61982 -0.00000 0.00001 -0.00001 0.00000 2.61982 R48 2.62935 0.00000 -0.00001 -0.00000 -0.00001 2.62934 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00001 0.00000 0.00002 2.61859 R51 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 A1 1.56437 -0.00000 -0.00002 -0.00000 -0.00002 1.56434 A2 1.85591 0.00001 -0.00004 0.00009 0.00006 1.85597 A3 1.91333 0.00001 0.00000 0.00001 0.00001 1.91334 A4 2.11231 0.00000 -0.00003 0.00002 -0.00000 2.11231 A5 2.25718 -0.00001 0.00002 -0.00003 -0.00001 2.25718 A6 1.78787 -0.00001 -0.00000 -0.00001 -0.00001 1.78786 A7 1.78494 -0.00001 -0.00000 -0.00001 -0.00002 1.78492 A8 1.96059 -0.00000 0.00003 -0.00003 0.00000 1.96059 A9 2.01014 0.00001 0.00000 0.00001 0.00001 2.01015 A10 2.12150 -0.00000 0.00001 0.00000 0.00001 2.12151 A11 2.15152 -0.00001 -0.00001 -0.00002 -0.00003 2.15149 A12 1.92849 0.00000 0.00000 0.00001 0.00001 1.92851 A13 2.14613 -0.00000 -0.00001 -0.00002 -0.00003 2.14611 A14 2.20849 0.00000 0.00000 0.00001 0.00001 2.20851 A15 1.96966 -0.00001 -0.00000 0.00003 0.00003 1.96969 A16 1.89702 -0.00000 -0.00003 -0.00002 -0.00005 1.89697 A17 1.85919 0.00000 -0.00000 -0.00000 -0.00001 1.85919 A18 1.92893 -0.00000 -0.00001 -0.00002 -0.00004 1.92889 A19 1.91180 0.00001 0.00003 0.00005 0.00007 1.91187 A20 1.89469 -0.00000 0.00003 -0.00004 -0.00001 1.89468 A21 1.91727 0.00000 0.00000 0.00001 0.00001 1.91729 A22 1.92583 -0.00000 -0.00006 -0.00002 -0.00008 1.92576 A23 1.87226 0.00001 -0.00001 0.00008 0.00006 1.87233 A24 1.90634 0.00000 0.00000 -0.00001 -0.00001 1.90634 A25 1.91553 -0.00001 0.00003 -0.00005 -0.00002 1.91551 A26 1.92644 0.00000 0.00003 -0.00000 0.00003 1.92647 A27 1.94748 -0.00000 -0.00003 0.00001 -0.00001 1.94747 A28 1.92805 -0.00001 -0.00011 0.00005 -0.00007 1.92798 A29 1.88427 0.00000 0.00006 -0.00003 0.00003 1.88430 A30 1.91055 0.00001 0.00005 0.00005 0.00010 1.91065 A31 1.90183 -0.00000 -0.00000 0.00000 0.00000 1.90183 A32 1.89045 -0.00000 0.00004 -0.00009 -0.00005 1.89040 A33 1.92499 0.00000 0.00003 0.00003 0.00006 1.92505 A34 1.92552 0.00000 -0.00001 0.00001 -0.00001 1.92552 A35 1.93119 -0.00001 -0.00002 -0.00005 -0.00007 1.93112 A36 1.89612 0.00000 -0.00001 0.00002 0.00001 1.89613 A37 1.89613 0.00000 0.00001 0.00001 0.00002 1.89615 A38 1.88899 0.00000 -0.00000 -0.00001 -0.00001 1.88897 A39 1.98197 0.00001 -0.00001 0.00002 0.00001 1.98198 A40 2.14398 0.00001 -0.00005 0.00002 -0.00003 2.14395 A41 2.15693 -0.00001 0.00006 -0.00004 0.00001 2.15694 A42 1.92814 0.00001 0.00003 0.00001 0.00003 1.92817 A43 2.10548 -0.00000 0.00002 -0.00003 -0.00001 2.10547 A44 2.24931 -0.00000 -0.00004 0.00002 -0.00002 2.24928 A45 1.98963 -0.00001 -0.00003 0.00000 -0.00002 1.98960 A46 2.08875 -0.00000 0.00002 -0.00004 -0.00002 2.08873 A47 2.20471 0.00001 0.00001 0.00003 0.00004 2.20475 A48 2.11520 -0.00000 0.00003 -0.00002 0.00001 2.11521 A49 2.09349 0.00000 -0.00001 0.00001 0.00000 2.09350 A50 2.07449 -0.00000 -0.00002 0.00000 -0.00001 2.07447 A51 2.10884 0.00000 0.00001 -0.00001 0.00000 2.10884 A52 2.09867 0.00001 -0.00001 0.00004 0.00004 2.09871 A53 2.07553 -0.00001 -0.00000 -0.00004 -0.00004 2.07548 A54 2.09032 0.00000 0.00001 -0.00000 0.00000 2.09033 A55 2.09902 -0.00000 -0.00000 -0.00001 -0.00001 2.09900 A56 2.09381 0.00000 -0.00001 0.00002 0.00001 2.09382 A57 2.09413 0.00000 0.00001 -0.00001 0.00000 2.09413 A58 2.09537 0.00000 0.00000 -0.00000 -0.00000 2.09537 A59 2.09368 -0.00000 -0.00001 0.00001 -0.00000 2.09367 A60 2.09004 0.00000 0.00000 -0.00001 -0.00001 2.09004 A61 2.09372 0.00000 -0.00001 0.00002 0.00001 2.09372 A62 2.09942 -0.00000 0.00001 -0.00001 -0.00000 2.09942 A63 2.10897 0.00000 0.00001 0.00000 0.00001 2.10898 A64 2.08307 0.00000 -0.00004 0.00003 -0.00000 2.08306 A65 2.09112 -0.00000 0.00003 -0.00004 -0.00001 2.09111 A66 2.10011 0.00001 0.00003 -0.00001 0.00001 2.10012 A67 2.14142 -0.00001 -0.00004 0.00003 -0.00001 2.14141 A68 2.04159 0.00000 0.00001 -0.00002 -0.00001 2.04158 A69 2.09506 -0.00000 -0.00001 0.00000 -0.00000 2.09506 A70 2.08691 0.00000 0.00003 -0.00001 0.00003 2.08694 A71 2.10121 0.00000 -0.00002 0.00000 -0.00002 2.10119 A72 2.06956 0.00000 -0.00001 0.00001 -0.00000 2.06956 A73 2.07638 -0.00000 0.00000 -0.00002 -0.00002 2.07636 A74 2.13724 0.00000 0.00001 0.00001 0.00002 2.13726 A75 2.06186 0.00000 -0.00001 0.00000 -0.00001 2.06186 A76 2.10169 0.00000 0.00001 -0.00000 0.00001 2.10170 A77 2.11964 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11909 -0.00000 0.00001 -0.00002 -0.00001 2.11908 A80 2.08133 0.00000 -0.00001 0.00002 0.00001 2.08134 A81 2.08306 -0.00001 -0.00001 0.00001 -0.00000 2.08306 A82 2.05227 0.00001 0.00001 -0.00001 0.00000 2.05227 A83 2.14785 -0.00000 -0.00000 0.00001 0.00000 2.14785 A84 3.14145 0.00000 -0.00007 0.00007 0.00000 3.14146 A85 3.14213 -0.00001 -0.00004 -0.00033 -0.00036 3.14177 D1 0.00104 0.00000 -0.00002 0.00003 0.00001 0.00104 D2 3.11666 0.00000 0.00013 -0.00006 0.00007 3.11673 D3 0.00673 -0.00000 0.00005 -0.00012 -0.00007 0.00666 D4 -3.11235 -0.00000 -0.00009 0.00006 -0.00003 -3.11238 D5 1.28271 -0.00000 0.00023 -0.00031 -0.00008 1.28263 D6 -0.82006 -0.00000 0.00026 -0.00029 -0.00003 -0.82009 D7 -2.91928 -0.00001 0.00026 -0.00032 -0.00006 -2.91934 D8 0.00149 -0.00001 0.00002 -0.00016 -0.00014 0.00135 D9 3.11688 -0.00001 -0.00016 -0.00014 -0.00031 3.11658 D10 -0.00212 -0.00000 -0.00008 -0.00005 -0.00013 -0.00225 D11 -3.13226 0.00000 0.00005 0.00009 0.00014 -3.13212 D12 -3.11469 -0.00000 0.00013 -0.00007 0.00006 -3.11463 D13 0.03835 0.00000 0.00026 0.00007 0.00033 0.03868 D14 -1.55372 -0.00001 0.00015 -0.00006 0.00008 -1.55364 D15 2.58329 -0.00000 0.00019 -0.00004 0.00015 2.58344 D16 0.54482 0.00000 0.00018 0.00001 0.00019 0.54500 D17 1.55597 -0.00001 -0.00008 -0.00004 -0.00012 1.55585 D18 -0.59020 -0.00000 -0.00004 -0.00002 -0.00006 -0.59026 D19 -2.62868 -0.00000 -0.00005 0.00003 -0.00002 -2.62870 D20 -0.00043 0.00001 0.00004 0.00033 0.00037 -0.00006 D21 3.13375 -0.00000 -0.00003 -0.00004 -0.00007 3.13368 D22 -0.00078 -0.00002 -0.00008 -0.00036 -0.00044 -0.00122 D23 -3.13482 -0.00000 -0.00001 0.00001 0.00000 -3.13482 D24 0.00170 0.00001 0.00009 0.00023 0.00033 0.00203 D25 3.13134 0.00000 -0.00004 0.00009 0.00004 3.13138 D26 -0.00856 0.00000 -0.00002 0.00007 0.00005 -0.00851 D27 -3.12396 -0.00000 -0.00016 0.00015 -0.00001 -3.12397 D28 0.01407 -0.00000 0.00006 -0.00017 -0.00011 0.01396 D29 -3.14155 -0.00000 0.00006 -0.00011 -0.00005 3.14158 D30 0.92981 0.00001 0.00024 0.00001 0.00026 0.93006 D31 3.04433 0.00000 0.00018 -0.00001 0.00017 3.04449 D32 -1.12468 -0.00000 0.00023 -0.00005 0.00018 -1.12450 D33 3.05810 0.00000 0.00019 -0.00000 0.00019 3.05829 D34 -1.11056 -0.00000 0.00012 -0.00003 0.00010 -1.11047 D35 1.00361 -0.00000 0.00018 -0.00007 0.00011 1.00372 D36 -1.13829 0.00000 0.00023 -0.00003 0.00020 -1.13810 D37 0.97623 0.00000 0.00017 -0.00006 0.00010 0.97633 D38 3.09040 -0.00000 0.00022 -0.00010 0.00012 3.09052 D39 -1.05821 -0.00000 0.00008 -0.00006 0.00003 -1.05818 D40 1.07142 0.00000 0.00004 0.00005 0.00009 1.07151 D41 3.13559 -0.00000 0.00006 -0.00005 0.00001 3.13560 D42 3.11567 -0.00001 0.00011 -0.00005 0.00006 3.11573 D43 -1.03789 -0.00000 0.00007 0.00005 0.00013 -1.03776 D44 1.02628 -0.00001 0.00009 -0.00005 0.00005 1.02633 D45 1.00814 0.00000 0.00005 0.00002 0.00007 1.00822 D46 3.13777 0.00001 0.00001 0.00013 0.00014 3.13791 D47 -1.08124 0.00000 0.00003 0.00003 0.00006 -1.08119 D48 -0.01060 -0.00000 -0.00001 -0.00007 -0.00008 -0.01068 D49 -3.13932 -0.00000 0.00003 -0.00008 -0.00005 -3.13937 D50 2.07172 0.00000 0.00000 -0.00004 -0.00004 2.07169 D51 -1.05700 0.00000 0.00004 -0.00005 -0.00001 -1.05701 D52 -2.10943 -0.00000 0.00005 -0.00009 -0.00004 -2.10947 D53 1.04502 -0.00000 0.00009 -0.00010 -0.00001 1.04501 D54 1.00852 -0.00000 0.00009 -0.00007 0.00002 1.00854 D55 3.10333 -0.00000 0.00010 -0.00003 0.00007 3.10339 D56 -1.08996 -0.00000 0.00008 -0.00007 0.00001 -1.08995 D57 -1.13116 0.00000 0.00022 -0.00017 0.00005 -1.13111 D58 0.96364 0.00000 0.00023 -0.00013 0.00010 0.96374 D59 3.05355 0.00000 0.00021 -0.00017 0.00004 3.05358 D60 3.08751 -0.00000 0.00015 -0.00009 0.00005 3.08756 D61 -1.10087 0.00000 0.00015 -0.00005 0.00010 -1.10077 D62 0.98904 -0.00000 0.00013 -0.00009 0.00004 0.98908 D63 2.36299 0.00000 -0.00044 0.00013 -0.00031 2.36268 D64 -0.80718 0.00000 -0.00028 0.00004 -0.00024 -0.80742 D65 -1.76898 -0.00000 -0.00052 0.00021 -0.00031 -1.76929 D66 1.34403 0.00000 -0.00036 0.00012 -0.00024 1.34379 D67 0.30260 0.00000 -0.00047 0.00019 -0.00028 0.30232 D68 -2.86757 0.00000 -0.00031 0.00010 -0.00021 -2.86778 D69 -0.01301 0.00000 -0.00007 0.00018 0.00011 -0.01290 D70 -3.13948 0.00000 -0.00007 0.00012 0.00005 -3.13943 D71 3.10370 0.00000 0.00009 -0.00002 0.00007 3.10377 D72 -0.02276 -0.00000 0.00009 -0.00008 0.00001 -0.02275 D73 2.86663 0.00001 0.00032 0.00052 0.00083 2.86746 D74 -0.27602 0.00001 0.00034 0.00049 0.00083 -0.27520 D75 -0.29087 0.00001 0.00032 0.00058 0.00090 -0.28998 D76 2.84966 0.00001 0.00034 0.00055 0.00089 2.85055 D77 3.13043 0.00000 0.00002 0.00005 0.00007 3.13050 D78 -0.02983 0.00000 0.00001 0.00010 0.00012 -0.02972 D79 -0.01012 0.00000 0.00000 0.00008 0.00008 -0.01004 D80 3.11280 0.00000 -0.00001 0.00013 0.00013 3.11293 D81 -3.13360 -0.00000 -0.00001 -0.00005 -0.00006 -3.13366 D82 -0.00074 -0.00000 0.00002 -0.00010 -0.00008 -0.00082 D83 0.00696 -0.00000 0.00001 -0.00008 -0.00007 0.00689 D84 3.13982 -0.00000 0.00004 -0.00013 -0.00009 3.13973 D85 0.00638 -0.00000 -0.00001 -0.00002 -0.00003 0.00635 D86 3.13850 0.00000 -0.00002 0.00002 0.00000 3.13850 D87 -3.11678 -0.00000 -0.00000 -0.00008 -0.00008 -3.11686 D88 0.01533 -0.00000 -0.00001 -0.00004 -0.00005 0.01529 D89 3.13868 0.00000 0.00000 0.00000 0.00001 3.13868 D90 0.00062 -0.00000 0.00001 -0.00003 -0.00002 0.00060 D91 0.00653 -0.00000 0.00001 -0.00004 -0.00003 0.00651 D92 -3.13153 -0.00000 0.00002 -0.00007 -0.00005 -3.13158 D93 3.14141 -0.00000 0.00001 -0.00001 0.00000 3.14141 D94 0.00362 0.00000 -0.00001 0.00002 0.00001 0.00364 D95 -0.00372 0.00000 -0.00000 0.00003 0.00003 -0.00369 D96 -3.14150 0.00000 -0.00002 0.00006 0.00004 -3.14147 D97 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00011 D98 -3.13295 0.00000 -0.00004 0.00008 0.00004 -3.13292 D99 3.13764 0.00000 0.00001 -0.00000 0.00001 3.13764 D100 0.00482 0.00000 -0.00003 0.00005 0.00002 0.00484 D101 -3.12911 0.00000 0.00000 0.00004 0.00004 -3.12907 D102 0.01318 0.00000 0.00000 0.00007 0.00008 0.01326 D103 0.00033 0.00000 -0.00004 0.00005 0.00001 0.00034 D104 -3.14056 0.00000 -0.00004 0.00008 0.00005 -3.14051 D105 -0.00964 -0.00000 -0.00005 0.00003 -0.00001 -0.00965 D106 3.12963 -0.00000 0.00003 -0.00007 -0.00004 3.12959 D107 -3.13877 -0.00000 -0.00001 0.00002 0.00001 -3.13875 D108 0.00049 -0.00000 0.00007 -0.00008 -0.00001 0.00048 D109 3.14073 -0.00000 0.00000 -0.00002 -0.00002 3.14072 D110 -0.00095 0.00000 -0.00002 0.00002 0.00000 -0.00095 D111 -0.00157 -0.00000 -0.00000 -0.00005 -0.00005 -0.00162 D112 3.13993 -0.00000 -0.00002 -0.00001 -0.00003 3.13990 D113 -3.14097 -0.00000 0.00003 -0.00003 -0.00000 -3.14097 D114 0.00057 0.00000 -0.00000 0.00003 0.00003 0.00060 D115 0.00072 -0.00000 0.00005 -0.00007 -0.00002 0.00069 D116 -3.14093 0.00000 0.00002 -0.00001 0.00001 -3.14092 D117 0.00011 0.00000 -0.00002 0.00005 0.00003 0.00013 D118 -3.14086 0.00000 -0.00003 0.00004 0.00002 -3.14084 D119 -3.14143 -0.00000 0.00001 -0.00002 -0.00001 -3.14143 D120 0.00079 -0.00000 0.00001 -0.00003 -0.00002 0.00077 D121 3.13858 0.00000 0.00003 -0.00007 -0.00003 3.13855 D122 -0.00072 -0.00000 -0.00004 0.00003 -0.00001 -0.00073 D123 -0.00363 0.00000 0.00004 -0.00006 -0.00002 -0.00365 D124 3.14026 -0.00000 -0.00004 0.00004 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002420 0.000006 NO RMS Displacement 0.000418 0.000004 NO Predicted change in Energy=-4.181344D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965411 7.979226 6.699197 2 9 0 -1.992864 10.817304 2.789915 3 9 0 2.391995 9.344893 -0.041009 4 8 0 1.083897 8.428305 4.481023 5 7 0 1.110481 11.215084 5.090653 6 7 0 2.125959 10.941533 5.937913 7 7 0 2.679575 12.653199 4.565762 8 7 0 -0.489212 7.379958 6.492262 9 7 0 3.766087 4.199179 11.972147 10 6 0 3.039428 11.828637 5.583244 11 6 0 1.458063 12.233229 4.282335 12 6 0 -0.109817 10.439034 5.114370 13 6 0 -0.053076 9.196332 4.182763 14 6 0 -1.352382 8.344444 4.379693 15 6 0 -1.369478 7.119341 3.455892 16 6 0 -1.475225 7.895545 5.810230 17 6 0 -2.183578 7.277366 8.054233 18 6 0 -0.863950 7.030214 7.772090 19 6 0 2.980923 4.681201 11.262033 20 6 0 0.123666 6.433421 8.681861 21 6 0 -0.109669 6.364580 10.063840 22 6 0 0.820857 5.788577 10.913035 23 6 0 2.016162 5.273207 10.389807 24 6 0 2.264905 5.343308 9.011901 25 6 0 1.324558 5.918717 8.171579 26 6 0 0.072174 9.645934 2.730934 27 6 0 1.188758 9.284668 1.974949 28 6 0 1.303574 9.709223 0.659921 29 6 0 0.339829 10.492909 0.044291 30 6 0 -0.778759 10.860415 0.785685 31 6 0 -0.891452 10.436087 2.099995 32 1 0 3.997346 11.885674 6.082999 33 1 0 0.799181 12.634198 3.524853 34 1 0 0.898159 7.980122 5.330193 35 1 0 -2.210766 8.979281 4.143950 36 1 0 -2.733746 7.069543 8.960785 37 1 0 -1.018947 6.779654 10.485953 38 1 0 0.632382 5.742802 11.980190 39 1 0 3.189093 4.944712 8.607257 40 1 0 1.512327 5.966180 7.104821 41 1 0 1.961308 8.671830 2.422106 42 1 0 0.463039 10.805810 -0.986403 43 1 0 -1.565200 11.471678 0.356913 44 1 0 -0.942051 11.087604 4.836502 45 1 0 -0.251627 10.115124 6.146771 46 1 0 -0.489885 6.496856 3.635651 47 1 0 -2.264950 6.519509 3.637366 48 1 0 -1.371039 7.427363 2.407507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927780 0.000000 3 F 8.717639 5.423018 0.000000 4 O 4.638843 4.246602 4.795835 0.000000 5 N 5.447117 3.883603 5.610156 2.852805 0.000000 6 N 5.939433 5.185559 6.194154 3.086217 1.350509 7 N 7.633049 5.325019 5.678903 4.516979 2.192200 8 N 2.556072 5.271024 7.405806 2.760215 4.385398 9 N 9.349108 12.699547 13.140869 9.010914 10.179889 10 C 7.219515 5.843753 6.182263 4.074463 2.083250 11 C 6.595823 4.017593 5.282615 3.828437 1.345664 12 C 4.088612 3.015302 5.833879 2.422626 1.446355 13 C 4.036766 2.886235 4.882694 1.404113 2.500698 14 C 2.848744 3.008762 5.879105 2.439828 3.848602 15 C 3.715566 3.808815 5.597329 2.963669 5.059422 16 C 1.737216 4.234020 7.161913 2.932530 4.268841 17 C 1.714641 6.346699 9.525938 4.976835 5.927837 18 C 2.543198 6.359132 8.775160 4.071841 5.348048 19 C 8.188732 11.583053 12.241554 7.976314 9.180203 20 C 3.982821 7.642850 9.471560 4.748541 6.060930 21 C 4.699273 8.734023 10.828138 6.070536 7.053279 22 C 6.073812 9.959427 11.623551 6.957595 7.964357 23 C 6.764556 10.225833 11.203652 6.762949 8.012939 24 C 6.297053 9.316993 9.898689 5.607213 7.154484 25 C 4.981711 7.997735 8.962406 4.469469 6.131023 26 C 5.268012 2.374862 3.627102 2.359877 3.018044 27 C 6.424937 3.624343 2.348509 2.650427 3.666094 28 C 7.595392 4.078140 1.344879 4.036067 4.683620 29 C 7.844169 3.617339 2.352999 4.949831 5.155698 30 C 6.931978 2.343683 3.610251 4.800018 4.714634 31 C 5.611607 1.354410 4.068861 3.688156 3.682202 32 H 8.007498 6.918702 6.821745 4.796657 3.125450 33 H 6.776236 3.411268 5.106071 4.322600 2.136006 34 H 4.098944 4.781279 5.739683 0.977985 3.250760 35 H 2.845854 2.293299 6.231611 3.357380 4.114091 36 H 2.448667 7.257703 10.605788 6.040604 6.851387 37 H 4.423485 8.745292 11.359221 6.572608 7.301833 38 H 6.770126 10.821444 12.672038 7.978302 8.811366 39 H 7.122281 9.756100 9.735988 5.795953 7.483629 40 H 4.926157 7.378224 7.953138 3.623523 5.636430 41 H 6.560926 4.513736 2.589487 2.251287 3.783278 42 H 8.877629 4.504683 2.597869 5.994227 6.125137 43 H 7.374440 2.555504 4.510094 5.769586 5.443657 44 H 4.150377 2.316417 6.159791 3.361950 2.072132 45 H 3.497407 3.846225 6.772786 2.720975 2.044660 46 H 4.208439 4.651934 5.471232 2.630957 5.190363 47 H 3.463557 4.388992 6.572700 3.945888 5.962718 48 H 4.611418 3.467651 4.881862 3.365719 5.263463 6 7 8 9 10 6 N 0.000000 7 N 2.262540 0.000000 8 N 4.453228 6.446680 0.000000 9 N 9.195724 11.291834 7.632435 0.000000 10 C 1.321805 1.358186 5.750509 9.977712 0.000000 11 C 2.203520 1.322421 5.677139 11.358088 2.087290 12 C 2.435040 3.603360 3.376459 10.049255 3.473987 13 C 3.297646 4.423121 2.970390 10.011596 4.295807 14 C 4.612134 5.903954 2.477548 10.051234 5.733771 15 C 5.743489 6.946238 3.172118 10.364747 6.792757 16 C 4.718355 6.437883 1.305074 8.894026 5.991896 17 C 6.039623 8.044829 2.306762 7.760399 7.355246 18 C 5.253778 7.379368 1.378662 6.862397 6.561423 19 C 8.262505 10.415547 6.486590 1.163223 9.128960 20 C 5.644599 7.884198 2.462903 5.393056 6.871058 21 C 6.555136 8.806559 3.732454 4.832399 7.736179 22 C 7.280665 9.532352 4.877705 3.510312 8.355300 23 C 7.208422 9.424643 5.089809 2.592214 8.192910 24 C 6.388180 8.565899 4.252257 3.510788 7.376657 25 C 5.555195 7.758302 2.871428 4.833445 6.675883 26 C 4.022602 4.382782 4.426894 11.345138 4.658805 27 C 4.396434 4.503537 5.181662 11.508640 4.787124 28 C 5.481980 5.080942 6.531138 12.821506 5.634201 29 C 6.174650 5.530368 7.207920 13.914885 6.304920 30 C 5.915186 5.427995 6.690474 13.790019 6.207462 31 C 4.908142 4.873174 5.365979 12.571837 5.433603 32 H 2.101082 2.151192 6.371671 9.685957 1.081950 33 H 3.232385 2.149357 6.170293 12.300767 3.147159 34 H 3.262939 5.059194 1.906673 8.163093 4.411364 35 H 5.086838 6.131153 3.322070 10.947731 6.144505 36 H 6.909906 8.932944 3.350805 7.717197 8.208915 37 H 6.920718 9.122843 4.073150 5.635971 8.123988 38 H 8.109667 10.340133 5.835719 3.493271 9.151621 39 H 6.649626 8.718605 4.892194 3.494457 7.520337 40 H 5.147073 7.247449 2.525897 5.647353 6.246249 41 H 4.188025 4.578479 4.923429 10.698837 4.595712 42 H 7.122491 6.257189 8.280923 14.915821 7.130514 43 H 6.712173 6.093317 7.452679 14.704609 6.974565 44 H 3.262993 3.954815 4.085737 10.978816 4.118122 45 H 2.525765 4.187286 2.767118 9.223635 3.752963 46 H 5.647849 6.986497 2.989999 9.637934 6.684089 47 H 6.642808 7.932994 3.470454 10.546369 7.753045 48 H 6.086226 6.955207 4.179125 11.326675 6.993478 11 12 13 14 15 11 C 0.000000 12 C 2.523820 0.000000 13 C 3.393553 1.554162 0.000000 14 C 4.799035 2.543821 1.566107 0.000000 15 C 5.901682 3.918885 2.564205 1.534463 0.000000 16 C 5.454736 2.969494 2.522539 1.504339 2.481246 17 C 7.214523 4.789512 4.817650 3.915582 4.672523 18 C 6.681430 4.387738 4.269994 3.670711 4.346615 19 C 10.395597 8.972128 8.927913 8.919837 9.263172 20 C 7.400961 5.369026 5.282688 4.933495 5.478204 21 C 8.385978 6.410806 6.527564 6.146033 6.769178 22 C 9.268536 7.491156 7.594281 7.344384 7.885270 23 C 9.276562 7.683475 7.628896 7.543279 7.934100 24 C 8.395881 6.840796 6.598440 6.599162 6.872574 25 C 7.417352 5.642449 5.343341 5.237229 5.562107 26 C 3.319884 2.518511 1.525004 2.538039 2.997932 27 C 3.753741 3.588150 2.534640 3.622735 3.664206 28 C 4.417732 4.729949 3.809721 4.770056 4.655122 29 C 4.715950 5.090264 4.354588 5.125934 5.093301 30 C 4.372019 4.400291 3.851743 4.424483 4.634068 31 C 3.675942 3.114068 2.564720 3.128011 3.614937 32 H 3.132275 4.460919 5.220094 6.637858 7.643457 33 H 1.081055 2.858599 3.602515 4.874625 5.926339 34 H 4.415928 2.666241 1.923697 2.470044 3.065311 35 H 4.905878 2.736162 2.168927 1.093351 2.154198 36 H 8.131594 5.747467 5.876965 4.951761 5.671644 37 H 8.623337 6.562887 6.819343 6.312381 7.046986 38 H 10.102692 8.351344 8.555501 8.274986 8.863745 39 H 8.650081 7.298674 6.940035 7.074989 7.214301 40 H 6.873520 5.157487 4.628476 4.614003 4.790539 41 H 4.049354 3.828949 2.726308 3.862625 3.817469 42 H 5.548621 6.138577 5.438481 6.176493 6.056580 43 H 5.012885 5.081131 4.701154 5.099769 5.346477 44 H 2.716635 1.091086 2.189649 2.811045 4.223256 45 H 3.299323 1.091274 2.177367 2.733045 4.179131 46 H 6.092510 4.227508 2.788781 2.170502 1.092468 47 H 6.850066 4.710501 3.515000 2.171225 1.092978 48 H 5.883464 4.241220 2.831574 2.175064 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432994 0.000000 18 C 2.229652 1.371898 0.000000 19 C 7.740247 6.610758 5.699177 0.000000 20 C 3.597294 2.535652 1.469432 4.229833 0.000000 21 C 4.722478 3.028662 2.502824 3.717687 1.403229 22 C 5.979124 4.406344 3.774357 2.452339 2.424879 23 C 6.327636 5.206666 4.270195 1.428990 2.800843 24 C 5.545556 4.944361 3.764641 2.452379 2.425321 25 C 4.162044 3.763870 2.486884 3.718319 1.402658 26 C 3.865277 6.247883 5.756003 10.290241 6.762871 27 C 4.871945 7.235994 6.550039 10.519207 7.365236 28 C 6.126731 8.529362 7.903050 11.853240 8.744975 29 C 6.579268 8.992579 8.553258 12.906939 9.546402 30 C 5.875506 8.224570 7.967907 12.730741 9.097375 31 C 4.534422 6.862949 6.616146 11.491604 7.769991 32 H 6.778242 7.957769 7.075361 8.930843 7.175413 33 H 5.731553 7.622846 7.225625 11.308144 8.093249 34 H 2.422920 4.172693 3.157565 7.099825 3.771711 35 H 2.119432 4.264688 4.333148 9.802767 5.702947 36 H 3.491726 1.080607 2.216005 6.607372 2.940621 37 H 4.828643 2.741777 2.729809 4.583095 2.163374 38 H 6.866202 5.069285 4.648070 2.675517 3.408038 39 H 6.187620 5.883256 4.634003 2.675932 3.408616 40 H 3.784691 4.034886 2.687771 4.592425 2.152615 41 H 4.887919 7.130600 6.268916 9.752387 6.897240 42 H 7.643345 10.059205 9.629498 13.923892 10.616416 43 H 6.521923 8.787684 8.671977 13.627159 9.876287 44 H 3.379595 5.139367 5.008611 9.885301 6.130575 45 H 2.556752 3.927304 3.540236 8.132823 4.485807 46 H 2.766951 4.796004 4.187424 8.573495 5.083768 47 H 2.690442 4.482152 4.395402 9.435789 5.582098 48 H 3.436360 5.706859 5.403111 10.241270 6.526069 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.411744 1.402900 0.000000 24 C 2.790731 2.428549 1.401931 0.000000 25 C 2.415876 2.790382 2.411542 1.386178 0.000000 26 C 8.035662 9.076701 9.030956 7.922829 6.712767 27 C 8.697298 9.604550 9.358753 8.137021 7.053106 28 C 10.080556 10.987758 10.717122 9.473171 8.413881 29 C 10.846037 11.852920 11.708334 10.518667 9.377939 30 C 10.331717 11.438773 11.457209 10.362095 9.132128 31 C 8.978373 10.109452 10.189727 9.147319 7.885523 32 H 7.949664 8.402019 8.136241 7.374441 6.863712 33 H 9.104530 10.072151 10.138680 9.241923 8.183262 34 H 5.102265 5.998080 5.846111 4.730303 3.536196 35 H 6.804143 8.074146 8.403133 7.546449 6.171497 36 H 2.932488 4.252923 5.275468 5.288574 4.291513 37 H 1.085012 2.132958 3.389766 3.875513 3.404343 38 H 2.147009 1.084638 2.159789 3.411080 3.874993 39 H 3.875500 3.411344 2.158972 1.084776 2.148253 40 H 3.397851 3.874554 3.394878 2.142732 1.084197 41 H 8.246723 9.039338 8.662442 7.388953 6.406366 42 H 11.923104 12.918873 12.745197 11.534806 10.416071 43 H 11.064604 12.223854 12.325022 11.275436 10.012746 44 H 7.094003 8.252986 8.567230 7.792013 6.555735 45 H 5.424957 6.525833 6.825715 6.108366 4.918744 46 H 6.440782 7.428325 7.307271 6.150090 4.919460 47 H 6.780030 7.936738 8.091764 7.126617 5.814173 48 H 7.831986 8.934989 8.934799 7.821854 6.539632 26 27 28 29 30 26 C 0.000000 27 C 1.395989 0.000000 28 C 2.410280 1.386625 0.000000 29 C 2.829674 2.430631 1.386350 0.000000 30 C 2.446026 2.787194 2.382681 1.391389 0.000000 31 C 1.396782 2.380898 2.724020 2.396915 1.385700 32 H 5.626701 5.615112 6.434526 7.196057 7.205823 33 H 3.176251 3.711243 4.125255 4.112231 3.624810 34 H 3.195830 3.611641 4.996558 5.879336 5.635663 35 H 2.766380 4.044081 5.002186 5.060021 4.106977 36 H 7.302193 8.312323 9.600636 10.033452 9.220897 37 H 8.339450 9.142551 10.513201 11.165252 10.526419 38 H 10.054702 10.628228 12.013805 12.849701 12.389441 39 H 8.145419 8.174599 9.455998 10.593639 10.579054 40 H 5.894533 6.118222 7.455916 8.468595 8.314691 41 H 2.147808 1.082753 2.148045 3.405808 3.869850 42 H 3.913653 3.407367 2.149275 1.084167 2.164564 43 H 3.413255 3.871090 3.380521 2.164453 1.084425 44 H 2.745994 3.997426 4.938279 4.996216 4.060469 45 H 3.463081 4.490932 5.717424 6.142704 5.438251 46 H 3.324321 3.653446 4.731889 5.436426 5.219808 47 H 4.007281 4.726292 5.636827 5.956758 5.402251 48 H 2.666369 3.192060 3.926130 4.231953 3.842779 31 32 33 34 35 31 C 0.000000 32 H 6.470393 0.000000 33 H 3.117716 4.163252 0.000000 34 H 4.434935 5.042322 4.992942 0.000000 35 H 2.835600 7.123742 4.775090 3.474321 0.000000 36 H 7.861177 8.762670 8.543788 5.215466 5.207927 37 H 9.149320 8.403609 9.275677 5.630122 6.817609 38 H 11.043879 9.156131 10.909257 7.021304 8.942312 39 H 9.441955 7.429812 9.522117 5.020084 8.084389 40 H 7.127868 6.500758 7.601790 2.753628 5.630893 41 H 3.369658 5.279809 4.273985 3.172651 4.523878 42 H 3.390751 7.977085 4.879286 6.933486 6.066793 43 H 2.136520 7.993834 4.120388 6.556875 4.579350 44 H 2.813452 5.156386 2.672876 3.645072 2.556226 45 H 4.109598 4.603552 3.784757 2.558719 3.023186 46 H 4.247003 7.427255 6.272235 2.645414 3.063043 47 H 4.426013 8.601930 6.840393 3.873540 2.511980 48 H 3.062187 7.887036 5.750604 3.741243 2.475647 36 37 38 39 40 36 H 0.000000 37 H 2.313160 0.000000 38 H 4.712523 2.456562 0.000000 39 H 6.302374 4.960253 4.307018 0.000000 40 H 4.763523 4.301295 4.959177 2.472298 0.000000 41 H 8.207629 8.802719 10.084752 7.324954 5.426780 42 H 11.096201 12.248313 13.921037 11.568153 9.486355 43 H 9.735035 11.176356 13.143438 11.544382 9.236663 44 H 6.030315 7.104973 9.059693 8.307832 6.115409 45 H 4.832717 5.526540 7.343532 6.680248 4.609027 46 H 5.806886 6.876519 8.453367 6.376589 4.040496 47 H 5.372252 6.965869 8.865694 7.544957 5.157251 48 H 6.703018 8.112015 9.924097 8.086733 5.702071 41 42 43 44 45 41 H 0.000000 42 H 4.291459 0.000000 43 H 4.953829 2.522228 0.000000 44 H 4.482718 5.996659 4.539003 0.000000 45 H 4.566542 7.202081 6.090005 1.771781 0.000000 46 H 3.494502 6.390504 6.054360 4.766704 4.410709 47 H 4.895977 6.869756 5.981220 4.904639 4.824835 48 H 3.557168 5.127999 4.538625 4.413776 4.739118 46 47 48 46 H 0.000000 47 H 1.775210 0.000000 48 H 1.774997 1.770827 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293184 0.0722013 0.0655534 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1351485201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000578 -0.000002 0.000143 Rot= 1.000000 0.000004 -0.000007 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3041 2570. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003877 A.U. after 6 cycles NFock= 6 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 0.000009565 -0.000003826 0.000003941 2 9 0.000002140 -0.000004493 0.000002544 3 9 -0.000001473 0.000000667 -0.000000943 4 8 0.000011122 0.000003951 -0.000023690 5 7 0.000003783 -0.000002821 0.000006001 6 7 0.000008093 -0.000019131 -0.000005345 7 7 0.000008608 -0.000016839 -0.000021640 8 7 0.000000112 -0.000004569 -0.000002410 9 7 -0.000007400 -0.000005280 -0.000006211 10 6 -0.000021976 0.000019578 0.000014992 11 6 -0.000000854 0.000009926 0.000008938 12 6 0.000003250 0.000003704 -0.000005353 13 6 0.000004527 -0.000000082 0.000006036 14 6 0.000006753 -0.000003295 -0.000002171 15 6 -0.000005430 0.000003060 0.000002915 16 6 -0.000019640 0.000002874 -0.000000517 17 6 -0.000000908 0.000007514 -0.000005179 18 6 0.000002980 -0.000004764 0.000011592 19 6 0.000009906 0.000007214 0.000006557 20 6 0.000001616 0.000002547 -0.000009188 21 6 0.000000404 -0.000004556 0.000001847 22 6 -0.000005308 0.000002480 -0.000003692 23 6 0.000000681 -0.000008453 -0.000002495 24 6 -0.000005666 0.000000295 -0.000002171 25 6 0.000002361 0.000004497 0.000001936 26 6 0.000002002 0.000000599 -0.000000204 27 6 0.000001751 -0.000002166 0.000001989 28 6 -0.000001713 0.000002959 -0.000003192 29 6 0.000004727 -0.000001492 -0.000001505 30 6 -0.000000119 -0.000000483 0.000007041 31 6 -0.000005664 0.000009008 -0.000001866 32 1 0.000000319 -0.000002003 -0.000000794 33 1 0.000002419 0.000000756 -0.000000596 34 1 -0.000006752 -0.000004166 0.000017462 35 1 -0.000001785 0.000008521 -0.000001698 36 1 -0.000002829 0.000001409 -0.000001126 37 1 0.000001077 -0.000003164 0.000002652 38 1 -0.000000620 -0.000001791 0.000000805 39 1 0.000000879 -0.000001840 -0.000001768 40 1 0.000001951 -0.000003811 0.000000850 41 1 -0.000002084 0.000000650 0.000002194 42 1 0.000000089 0.000000628 0.000000829 43 1 -0.000000355 0.000001308 0.000000699 44 1 -0.000002245 0.000001534 0.000002867 45 1 0.000000446 -0.000000985 0.000000583 46 1 0.000001013 0.000002284 0.000000836 47 1 0.000000799 0.000001199 -0.000000705 48 1 -0.000000550 0.000000847 -0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023690 RMS 0.000006335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018397 RMS 0.000003530 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= -3.52D-08 DEPred=-4.18D-08 R= 8.41D-01 Trust test= 8.41D-01 RLast= 2.22D-03 DXMaxT set to 7.59D-02 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00159 0.00311 0.00331 0.00501 0.00773 Eigenvalues --- 0.00870 0.00947 0.01301 0.01584 0.01617 Eigenvalues --- 0.01792 0.01874 0.02039 0.02067 0.02085 Eigenvalues --- 0.02128 0.02137 0.02166 0.02173 0.02175 Eigenvalues --- 0.02182 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02252 0.02260 0.02267 0.02283 Eigenvalues --- 0.02478 0.02479 0.02512 0.03069 0.04246 Eigenvalues --- 0.04585 0.04839 0.05169 0.05403 0.05546 Eigenvalues --- 0.05594 0.05933 0.06026 0.06436 0.06891 Eigenvalues --- 0.07111 0.08348 0.08536 0.09617 0.12704 Eigenvalues --- 0.15582 0.15704 0.15860 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16019 0.16033 0.16343 0.16893 0.18248 Eigenvalues --- 0.18946 0.19270 0.20940 0.22034 0.22328 Eigenvalues --- 0.22419 0.22889 0.23321 0.23468 0.23812 Eigenvalues --- 0.23963 0.24509 0.24685 0.24965 0.24987 Eigenvalues --- 0.25035 0.25171 0.25277 0.25823 0.26857 Eigenvalues --- 0.27573 0.28188 0.29171 0.29851 0.30603 Eigenvalues --- 0.31085 0.33082 0.33799 0.34464 0.34532 Eigenvalues --- 0.34547 0.34593 0.34722 0.34823 0.35322 Eigenvalues --- 0.35414 0.35447 0.35479 0.35491 0.35512 Eigenvalues --- 0.35675 0.35823 0.35888 0.35997 0.36291 Eigenvalues --- 0.39438 0.39930 0.40971 0.41624 0.42351 Eigenvalues --- 0.42923 0.43527 0.45362 0.46324 0.46440 Eigenvalues --- 0.46626 0.46763 0.46891 0.47366 0.47636 Eigenvalues --- 0.47817 0.48044 0.49855 0.51191 0.52126 Eigenvalues --- 0.52369 0.53879 0.54344 0.56744 0.59612 Eigenvalues --- 0.62997 0.66994 1.25917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.07818830D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52207 -0.34371 -0.18423 -0.07524 0.06434 RFO-DIIS coefs: 0.01677 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043031 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28286 -0.00001 0.00002 -0.00000 0.00002 3.28289 R2 3.24020 -0.00000 -0.00002 0.00000 -0.00002 3.24018 R3 2.55946 -0.00000 -0.00002 0.00001 -0.00002 2.55945 R4 2.54145 -0.00000 0.00004 -0.00002 0.00002 2.54147 R5 2.65339 0.00000 0.00006 -0.00003 0.00003 2.65341 R6 1.84812 0.00002 0.00009 -0.00004 0.00004 1.84817 R7 2.55209 -0.00000 0.00004 -0.00002 0.00002 2.55211 R8 2.54294 0.00000 -0.00005 0.00003 -0.00002 2.54292 R9 2.73321 -0.00001 0.00002 -0.00003 -0.00001 2.73321 R10 2.49785 -0.00000 -0.00001 -0.00000 -0.00001 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00001 2.56661 R12 2.49901 -0.00001 0.00004 -0.00004 -0.00000 2.49901 R13 2.46623 0.00001 -0.00003 0.00001 -0.00002 2.46621 R14 2.60529 0.00000 0.00001 0.00001 0.00002 2.60531 R15 2.19817 -0.00001 -0.00000 -0.00000 -0.00001 2.19817 R16 2.04459 -0.00000 0.00001 -0.00001 -0.00000 2.04459 R17 2.04290 0.00000 0.00001 -0.00000 0.00000 2.04290 R18 2.93694 -0.00001 -0.00003 -0.00001 -0.00004 2.93690 R19 2.06185 0.00000 0.00001 0.00000 0.00001 2.06186 R20 2.06221 0.00000 0.00001 -0.00001 0.00000 2.06221 R21 2.95951 -0.00000 0.00005 -0.00004 0.00002 2.95953 R22 2.88184 -0.00000 -0.00003 -0.00001 -0.00004 2.88180 R23 2.89972 -0.00000 -0.00002 -0.00002 -0.00003 2.89968 R24 2.84279 0.00000 -0.00002 0.00002 0.00000 2.84279 R25 2.06613 0.00001 -0.00000 0.00001 0.00001 2.06615 R26 2.06446 0.00000 -0.00001 0.00001 -0.00001 2.06446 R27 2.06543 -0.00000 0.00002 -0.00001 0.00000 2.06543 R28 2.06490 0.00000 -0.00001 0.00001 0.00000 2.06490 R29 2.59251 0.00000 -0.00000 0.00000 0.00000 2.59252 R30 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 -0.00002 0.00001 -0.00001 2.77681 R32 2.70040 0.00000 0.00002 -0.00001 0.00001 2.70041 R33 2.65172 0.00000 -0.00003 0.00002 -0.00000 2.65172 R34 2.65064 0.00000 -0.00003 0.00003 -0.00000 2.65064 R35 2.61766 -0.00000 0.00002 -0.00002 0.00000 2.61766 R36 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R37 2.65110 0.00000 -0.00004 0.00003 -0.00001 2.65108 R38 2.04967 0.00000 -0.00001 0.00001 0.00000 2.04967 R39 2.64927 -0.00000 -0.00001 0.00001 -0.00000 2.64926 R40 2.61950 -0.00000 0.00001 -0.00001 -0.00000 2.61949 R41 2.04993 0.00000 -0.00001 0.00001 -0.00000 2.04993 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63804 -0.00000 0.00000 -0.00000 0.00000 2.63804 R44 2.63954 -0.00000 0.00002 -0.00002 -0.00000 2.63954 R45 2.62034 0.00000 -0.00002 0.00002 -0.00001 2.62033 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 -0.00001 0.00001 -0.00000 2.61982 R48 2.62934 0.00000 -0.00000 0.00001 0.00001 2.62935 R49 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00002 -0.00001 0.00000 2.61860 R51 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56434 0.00000 -0.00002 0.00002 -0.00000 1.56434 A2 1.85597 -0.00001 0.00004 -0.00010 -0.00006 1.85590 A3 1.91334 0.00001 -0.00003 0.00005 0.00002 1.91336 A4 2.11231 0.00000 0.00003 -0.00005 -0.00002 2.11229 A5 2.25718 -0.00001 -0.00001 -0.00000 -0.00001 2.25717 A6 1.78786 -0.00001 0.00005 -0.00008 -0.00003 1.78783 A7 1.78492 -0.00000 0.00002 -0.00004 -0.00002 1.78490 A8 1.96059 0.00000 0.00002 0.00000 0.00002 1.96061 A9 2.01015 0.00001 -0.00005 0.00008 0.00003 2.01018 A10 2.12151 -0.00000 0.00005 -0.00005 -0.00000 2.12151 A11 2.15149 -0.00000 0.00000 -0.00003 -0.00003 2.15147 A12 1.92851 -0.00000 0.00001 -0.00001 0.00000 1.92851 A13 2.14611 0.00000 -0.00002 0.00002 0.00000 2.14611 A14 2.20851 -0.00000 0.00001 -0.00001 -0.00001 2.20850 A15 1.96969 -0.00001 0.00004 -0.00006 -0.00002 1.96966 A16 1.89697 0.00000 -0.00006 0.00004 -0.00001 1.89696 A17 1.85919 0.00000 -0.00004 0.00003 -0.00001 1.85918 A18 1.92889 0.00000 -0.00003 0.00002 -0.00001 1.92889 A19 1.91187 0.00000 0.00007 -0.00002 0.00005 1.91192 A20 1.89468 -0.00000 0.00002 -0.00001 0.00000 1.89468 A21 1.91729 0.00000 -0.00002 0.00006 0.00004 1.91732 A22 1.92576 0.00000 -0.00004 0.00002 -0.00001 1.92574 A23 1.87233 -0.00000 0.00003 -0.00003 -0.00000 1.87233 A24 1.90634 -0.00000 -0.00001 -0.00001 -0.00001 1.90632 A25 1.91551 -0.00000 0.00000 -0.00002 -0.00002 1.91549 A26 1.92647 -0.00000 0.00004 -0.00003 0.00001 1.92648 A27 1.94747 -0.00000 0.00004 -0.00006 -0.00002 1.94745 A28 1.92798 0.00000 -0.00000 -0.00000 -0.00000 1.92798 A29 1.88430 -0.00000 -0.00004 0.00001 -0.00002 1.88428 A30 1.91065 -0.00000 0.00004 -0.00001 0.00003 1.91068 A31 1.90183 0.00000 0.00001 0.00000 0.00001 1.90184 A32 1.89040 -0.00000 -0.00005 0.00005 -0.00000 1.89040 A33 1.92505 -0.00000 0.00005 -0.00004 0.00000 1.92505 A34 1.92552 0.00000 0.00001 0.00000 0.00001 1.92553 A35 1.93112 0.00000 -0.00006 0.00003 -0.00002 1.93110 A36 1.89613 0.00000 0.00000 0.00000 0.00001 1.89614 A37 1.89615 0.00000 0.00001 -0.00000 0.00001 1.89615 A38 1.88897 -0.00000 -0.00001 0.00001 -0.00000 1.88897 A39 1.98198 -0.00000 0.00000 -0.00002 -0.00001 1.98197 A40 2.14395 0.00001 -0.00003 0.00002 -0.00002 2.14394 A41 2.15694 -0.00001 0.00003 0.00000 0.00003 2.15697 A42 1.92817 0.00000 0.00004 -0.00002 0.00002 1.92819 A43 2.10547 -0.00000 -0.00001 -0.00000 -0.00002 2.10545 A44 2.24928 0.00000 -0.00002 0.00002 -0.00001 2.24928 A45 1.98960 -0.00001 -0.00004 0.00001 -0.00003 1.98957 A46 2.08873 -0.00000 0.00000 -0.00001 -0.00001 2.08873 A47 2.20475 0.00001 0.00004 0.00000 0.00004 2.20479 A48 2.11521 -0.00000 0.00001 -0.00000 0.00001 2.11522 A49 2.09350 0.00000 0.00001 -0.00000 0.00001 2.09351 A50 2.07447 -0.00000 -0.00002 0.00000 -0.00002 2.07445 A51 2.10884 0.00000 0.00001 -0.00000 0.00001 2.10885 A52 2.09871 0.00000 0.00001 0.00002 0.00003 2.09874 A53 2.07548 -0.00000 -0.00002 -0.00001 -0.00004 2.07545 A54 2.09033 0.00000 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D79 -0.01004 0.00000 0.00007 -0.00002 0.00006 -0.00998 D80 3.11293 0.00000 0.00009 -0.00000 0.00008 3.11301 D81 -3.13366 -0.00000 -0.00005 0.00000 -0.00004 -3.13370 D82 -0.00082 -0.00000 -0.00006 0.00000 -0.00006 -0.00088 D83 0.00689 -0.00000 -0.00006 0.00001 -0.00005 0.00684 D84 3.13973 -0.00000 -0.00008 0.00001 -0.00006 3.13967 D85 0.00635 -0.00000 -0.00003 0.00001 -0.00002 0.00633 D86 3.13850 0.00000 -0.00002 0.00001 -0.00000 3.13850 D87 -3.11686 -0.00000 -0.00005 -0.00000 -0.00005 -3.11691 D88 0.01529 -0.00000 -0.00003 -0.00000 -0.00003 0.01525 D89 3.13868 -0.00000 -0.00001 -0.00001 -0.00002 3.13866 D90 0.00060 -0.00000 -0.00002 -0.00000 -0.00002 0.00057 D91 0.00651 -0.00000 -0.00003 -0.00001 -0.00004 0.00647 D92 -3.13158 -0.00000 -0.00004 -0.00000 -0.00004 -3.13162 D93 3.14141 0.00000 0.00002 0.00001 0.00003 3.14144 D94 0.00364 0.00000 0.00002 -0.00000 0.00002 0.00366 D95 -0.00369 0.00000 0.00003 -0.00000 0.00003 -0.00366 D96 -3.14147 0.00000 0.00003 -0.00001 0.00002 -3.14144 D97 -0.00011 -0.00000 0.00001 -0.00000 0.00001 -0.00011 D98 -3.13292 0.00000 0.00003 -0.00001 0.00002 -3.13290 D99 3.13764 0.00000 0.00001 0.00000 0.00001 3.13766 D100 0.00484 0.00000 0.00003 0.00000 0.00003 0.00487 D101 -3.12907 0.00000 0.00008 -0.00005 0.00003 -3.12904 D102 0.01326 -0.00000 0.00010 -0.00006 0.00004 0.01330 D103 0.00034 0.00000 -0.00004 0.00003 -0.00001 0.00033 D104 -3.14051 -0.00000 -0.00002 0.00001 -0.00000 -3.14051 D105 -0.00965 -0.00000 -0.00006 -0.00000 -0.00007 -0.00972 D106 3.12959 0.00000 -0.00006 0.00003 -0.00003 3.12956 D107 -3.13875 -0.00000 0.00006 -0.00008 -0.00002 -3.13878 D108 0.00048 -0.00000 0.00006 -0.00004 0.00001 0.00050 D109 3.14072 0.00000 -0.00001 0.00001 0.00001 3.14072 D110 -0.00095 -0.00000 0.00001 -0.00000 0.00001 -0.00094 D111 -0.00162 0.00000 -0.00003 0.00002 -0.00000 -0.00162 D112 3.13990 0.00000 -0.00001 0.00001 -0.00000 3.13990 D113 -3.14097 -0.00000 0.00002 -0.00002 -0.00000 -3.14097 D114 0.00060 -0.00000 0.00002 -0.00001 0.00001 0.00061 D115 0.00069 -0.00000 0.00001 -0.00001 -0.00000 0.00069 D116 -3.14092 0.00000 0.00001 0.00000 0.00001 -3.14091 D117 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D118 -3.14084 0.00000 -0.00001 0.00003 0.00002 -3.14083 D119 -3.14143 -0.00000 0.00001 -0.00001 -0.00001 -3.14144 D120 0.00077 0.00000 -0.00001 0.00001 0.00000 0.00078 D121 3.13855 0.00000 -0.00004 0.00007 0.00002 3.13857 D122 -0.00073 -0.00000 -0.00004 0.00003 -0.00001 -0.00074 D123 -0.00365 0.00000 -0.00002 0.00004 0.00002 -0.00363 D124 3.14026 -0.00000 -0.00002 -0.00000 -0.00002 3.14024 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002459 0.000006 NO RMS Displacement 0.000430 0.000004 NO Predicted change in Energy=-2.013938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965438 7.979326 6.699260 2 9 0 -1.992786 10.817344 2.790148 3 9 0 2.391953 9.344987 -0.040997 4 8 0 1.083883 8.428104 4.480991 5 7 0 1.110564 11.215010 5.090510 6 7 0 2.126132 10.941589 5.937718 7 7 0 2.679716 12.652819 4.564977 8 7 0 -0.489293 7.379884 6.492309 9 7 0 3.766071 4.199264 11.972253 10 6 0 3.039559 11.828610 5.582756 11 6 0 1.458132 12.232866 4.281838 12 6 0 -0.109694 10.438912 5.114440 13 6 0 -0.053045 9.196252 4.182804 14 6 0 -1.352413 8.344444 4.379741 15 6 0 -1.369603 7.119401 3.455889 16 6 0 -1.475257 7.895527 5.810272 17 6 0 -2.183636 7.277463 8.054297 18 6 0 -0.864023 7.030205 7.772169 19 6 0 2.980963 4.681372 11.262140 20 6 0 0.123591 6.433413 8.681934 21 6 0 -0.110060 6.363890 10.063824 22 6 0 0.820499 5.787943 10.913021 23 6 0 2.016153 5.273293 10.389901 24 6 0 2.265191 5.344033 9.012084 25 6 0 1.324815 5.919385 8.171757 26 6 0 0.072197 9.645913 2.731015 27 6 0 1.188756 9.284654 1.974987 28 6 0 1.303559 9.709312 0.659996 29 6 0 0.339847 10.493094 0.044443 30 6 0 -0.778713 10.860593 0.785889 31 6 0 -0.891405 10.436170 2.100170 32 1 0 3.997535 11.885749 6.082387 33 1 0 0.799195 12.633651 3.524303 34 1 0 0.898100 7.979960 5.330197 35 1 0 -2.210749 8.979370 4.144036 36 1 0 -2.733810 7.069748 8.960870 37 1 0 -1.019630 6.778352 10.485904 38 1 0 0.631762 5.741647 11.980108 39 1 0 3.189641 4.945977 8.607507 40 1 0 1.512830 5.967313 7.105064 41 1 0 1.961284 8.671740 2.422075 42 1 0 0.463047 10.806066 -0.986230 43 1 0 -1.565139 11.471917 0.357176 44 1 0 -0.941997 11.087460 4.836702 45 1 0 -0.251315 10.115016 6.146874 46 1 0 -0.490037 6.496863 3.635579 47 1 0 -2.265105 6.519606 3.637348 48 1 0 -1.371183 7.427500 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927632 0.000000 3 F 8.717668 5.423020 0.000000 4 O 4.638870 4.246564 4.795842 0.000000 5 N 5.447157 3.883372 5.609930 2.852906 0.000000 6 N 5.939615 5.185375 6.193935 3.086412 1.350518 7 N 7.633116 5.324590 5.677989 4.516852 2.192195 8 N 2.556063 5.270922 7.405896 2.760262 4.385518 9 N 9.349146 12.699388 13.140961 9.010895 10.179921 10 C 7.219665 5.843441 6.181778 4.074555 2.083227 11 C 6.595795 4.017172 5.281929 3.828308 1.345654 12 C 4.088580 3.015224 5.833819 2.422650 1.446351 13 C 4.036768 2.886178 4.882687 1.404127 2.500660 14 C 2.848741 3.008674 5.879141 2.439834 3.848584 15 C 3.715591 3.808720 5.597388 2.963635 5.059370 16 C 1.737228 4.233911 7.161955 2.932545 4.268899 17 C 1.714629 6.346530 9.525988 4.976863 5.927905 18 C 2.543208 6.359014 8.775258 4.071893 5.348166 19 C 8.188777 11.582874 12.241616 7.976271 9.180187 20 C 3.982831 7.642711 9.471655 4.748565 6.061032 21 C 4.699267 8.734087 10.828408 6.070791 7.053874 22 C 6.073817 9.959443 11.623792 6.957789 7.964849 23 C 6.764592 10.225671 11.203730 6.762927 8.012967 24 C 6.297095 9.316651 9.898585 5.606941 7.154039 25 C 4.981754 7.997387 8.962303 4.469170 6.130549 26 C 5.267988 2.374847 3.627104 2.359869 3.017861 27 C 6.424948 3.624339 2.348514 2.650421 3.665906 28 C 7.595387 4.078133 1.344889 4.036057 4.683357 29 C 7.844140 3.617348 2.352996 4.949821 5.155382 30 C 6.931913 2.343693 3.610252 4.800004 4.714313 31 C 5.611535 1.354401 4.068872 3.688143 3.681929 32 H 8.007725 6.918401 6.821231 4.796785 3.125430 33 H 6.776102 3.410735 5.105247 4.322375 2.136000 34 H 4.098934 4.781194 5.739741 0.978008 3.250867 35 H 2.845841 2.293179 6.231617 3.357385 4.114003 36 H 2.448645 7.257507 10.605837 6.040631 6.851430 37 H 4.423481 8.745579 11.359673 6.573083 7.302871 38 H 6.770112 10.821567 12.672384 7.978611 8.812123 39 H 7.122332 9.755622 9.735719 5.795478 7.482821 40 H 4.926232 7.377712 7.952844 3.622878 5.635474 41 H 6.560971 4.513730 2.589491 2.251294 3.783185 42 H 8.877596 4.504694 2.597862 5.994217 6.124808 43 H 7.374351 2.555524 4.510094 5.769572 5.443330 44 H 4.150172 2.316355 6.159821 3.361978 2.072123 45 H 3.497538 3.846244 6.772707 2.720954 2.044653 46 H 4.208497 4.651834 5.471279 2.630900 5.190342 47 H 3.463604 4.388902 6.572762 3.945861 5.962687 48 H 4.611414 3.467540 4.881928 3.365682 5.263336 6 7 8 9 10 6 N 0.000000 7 N 2.262561 0.000000 8 N 4.453510 6.446787 0.000000 9 N 9.195866 11.292054 7.632447 0.000000 10 C 1.321800 1.358190 5.750760 9.977996 0.000000 11 C 2.203534 1.322421 5.677154 11.358161 2.087276 12 C 2.435033 3.603346 3.376429 10.049097 3.473957 13 C 3.297686 4.422883 2.970407 10.011546 4.295739 14 C 4.612237 5.903768 2.477558 10.051250 5.733767 15 C 5.743584 6.945918 3.172168 10.364883 6.792711 16 C 4.718552 6.437887 1.305062 8.894036 5.992034 17 C 6.039852 8.044998 2.306750 7.760458 7.355489 18 C 5.254060 7.379563 1.378673 6.862413 6.561720 19 C 8.262598 10.415695 6.486596 1.163221 9.129176 20 C 5.644868 7.884422 2.462902 5.393078 6.871384 21 C 6.555961 8.807428 3.732530 4.832401 7.737134 22 C 7.281372 9.533146 4.877758 3.510309 8.356172 23 C 7.208579 9.424832 5.089814 2.592216 8.193180 24 C 6.387777 8.565450 4.252191 3.510803 7.376291 25 C 5.554779 7.757819 2.871339 4.833458 6.675493 26 C 4.022482 4.382243 4.426905 11.345094 4.658522 27 C 4.396287 4.502838 5.181717 11.508652 4.786771 28 C 5.481741 5.080052 6.531189 12.821535 5.633710 29 C 6.174354 5.529434 7.207949 13.914883 6.304361 30 C 5.914898 5.427183 6.690466 13.789964 6.206947 31 C 4.907927 4.872547 5.365954 12.571758 5.433210 32 H 2.101076 2.151180 6.372007 9.686389 1.081949 33 H 3.232399 2.149355 6.170197 12.300776 3.147149 34 H 3.263187 5.059183 1.906686 8.163077 4.411546 35 H 5.086859 6.130911 3.322071 10.947729 6.144414 36 H 6.910110 8.933130 3.350796 7.717289 8.209154 37 H 6.922019 9.124247 4.073315 5.635944 8.125452 38 H 8.110673 10.341304 5.835796 3.493265 9.152853 39 H 6.648773 8.717654 4.892087 3.494476 7.519460 40 H 5.146091 7.246354 2.525732 5.647355 6.245248 41 H 4.187975 4.577900 4.923517 10.698887 4.595477 42 H 7.122167 6.256198 8.280955 14.915832 7.129907 43 H 6.711868 6.092530 7.452653 14.704533 6.974035 44 H 3.262963 3.954869 4.085596 10.978581 4.118093 45 H 2.525712 4.187336 2.767112 9.223370 3.752930 46 H 5.647987 6.986194 2.990089 9.638129 6.684090 47 H 6.642935 7.932721 3.470503 10.546550 7.753038 48 H 6.086237 6.954735 4.179169 11.326822 6.993318 11 12 13 14 15 11 C 0.000000 12 C 2.523802 0.000000 13 C 3.393300 1.554143 0.000000 14 C 4.798810 2.543803 1.566116 0.000000 15 C 5.901339 3.918841 2.564184 1.534447 0.000000 16 C 5.454667 2.969470 2.522544 1.504339 2.481261 17 C 7.214564 4.789441 4.817637 3.915576 4.672578 18 C 6.681504 4.387689 4.270010 3.670737 4.346704 19 C 10.395610 8.971936 8.927841 8.919846 9.263313 20 C 7.401047 5.368934 5.282674 4.933506 5.478298 21 C 8.386625 6.411100 6.527781 6.146123 6.769199 22 C 9.269099 7.491349 7.594437 7.344452 7.885312 23 C 9.276610 7.683316 7.628843 7.543290 7.934229 24 C 8.395391 6.840285 6.598163 6.599100 6.872770 25 C 7.416825 5.641908 5.343043 5.237160 5.562315 26 C 3.319366 2.518461 1.524982 2.538038 2.997915 27 C 3.753142 3.588098 2.534628 3.622758 3.664231 28 C 4.417008 4.729871 3.809696 4.770069 4.655153 29 C 4.715176 5.090177 4.354560 5.125940 5.093328 30 C 4.371301 4.400200 3.851708 4.424468 4.634066 31 C 3.675339 3.113985 2.564684 3.127985 3.614914 32 H 3.132257 4.460896 5.220058 6.637906 7.643477 33 H 1.081057 2.858583 3.602172 4.874269 5.925818 34 H 4.415870 2.666204 1.923683 2.470025 3.065301 35 H 4.905601 2.736125 2.168923 1.093357 2.154195 36 H 8.131636 5.747371 5.876941 4.951752 5.671714 37 H 8.624469 6.563559 6.819794 6.312575 7.046979 38 H 10.103573 8.351733 8.555771 8.275087 8.863745 39 H 8.649179 7.297908 6.939586 7.074874 7.214545 40 H 6.872463 5.156585 4.627917 4.613865 4.790846 41 H 4.048889 3.828927 2.726316 3.862663 3.817504 42 H 5.547836 6.138486 5.438452 6.176498 6.056609 43 H 5.012203 5.081042 4.701118 5.099743 5.346461 44 H 2.716699 1.091092 2.189631 2.810942 4.223148 45 H 3.299372 1.091276 2.177386 2.733149 4.179196 46 H 6.092187 4.227462 2.788748 2.170489 1.092465 47 H 6.849759 4.710473 3.514992 2.171218 1.092980 48 H 5.882994 4.241149 2.831534 2.175034 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432992 0.000000 18 C 2.229669 1.371900 0.000000 19 C 7.740255 6.610827 5.699196 0.000000 20 C 3.597295 2.535674 1.469426 4.229857 0.000000 21 C 4.722539 3.028619 2.502822 3.717695 1.403227 22 C 5.979168 4.406336 3.774358 2.452344 2.424884 23 C 6.327642 5.206724 4.270209 1.428996 2.800862 24 C 5.545508 4.944448 3.764644 2.452387 2.425324 25 C 4.161989 3.763961 2.486886 3.718329 1.402656 26 C 3.865267 6.247852 5.756011 10.290174 6.762856 27 C 4.871965 7.236010 6.550095 10.519193 7.365275 28 C 6.126743 8.529367 7.903102 11.853241 8.745017 29 C 6.579267 8.992553 8.553283 12.906911 9.546414 30 C 5.875476 8.224499 7.967889 12.730662 9.097340 31 C 4.534381 6.862865 6.616110 11.491502 7.769935 32 H 6.778449 7.958115 7.075762 8.931198 7.175865 33 H 5.731371 7.622787 7.225598 11.308093 8.093241 34 H 2.422895 4.172687 3.157584 7.099785 3.771712 35 H 2.119436 4.264664 4.333158 9.802758 5.702943 36 H 3.491723 1.080607 2.216005 6.607481 2.940657 37 H 4.828789 2.741667 2.729835 4.583079 2.163387 38 H 6.866265 5.069239 4.648065 2.675521 3.408039 39 H 6.187539 5.883364 4.634004 2.675937 3.408617 40 H 3.784595 4.035021 2.687787 4.592422 2.152616 41 H 4.887964 7.130658 6.269011 9.752411 6.897322 42 H 7.643343 10.059179 9.629526 13.923876 10.616435 43 H 6.521879 8.787585 8.671937 13.627061 9.876230 44 H 3.379444 5.139130 5.008429 9.885031 6.130370 45 H 2.556848 3.927319 3.540205 8.132531 4.485675 46 H 2.766985 4.796111 4.187564 8.573697 5.083921 47 H 2.690468 4.482234 4.395507 9.435984 5.582217 48 H 3.436359 5.706891 5.403189 10.241415 6.526159 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.411744 1.402893 0.000000 24 C 2.790713 2.428529 1.401929 0.000000 25 C 2.415857 2.790365 2.411545 1.386176 0.000000 26 C 8.035856 9.076844 9.030909 7.922576 6.712506 27 C 8.697532 9.604741 9.358760 8.136826 7.052908 28 C 10.080781 10.987948 10.717142 9.473002 8.413713 29 C 10.846232 11.853078 11.708324 10.518477 9.377751 30 C 10.331869 11.438884 11.457149 10.361856 9.131890 31 C 8.978516 10.109548 10.189644 9.147049 7.885249 32 H 7.950792 8.403084 8.136653 7.374156 6.863410 33 H 9.105053 10.072603 10.138654 9.241396 8.182693 34 H 5.102479 5.998240 5.846084 4.730046 3.535890 35 H 6.804228 8.074208 8.403127 7.546364 6.171407 36 H 2.932372 4.252884 5.275560 5.288735 4.291674 37 H 1.085010 2.132935 3.389749 3.875495 3.404338 38 H 2.147005 1.084638 2.159781 3.411064 3.874977 39 H 3.875482 3.411325 2.158967 1.084776 2.148250 40 H 3.397839 3.874537 3.394872 2.142720 1.084196 41 H 8.246997 9.039571 8.662489 7.388789 6.406200 42 H 11.923299 12.919036 12.745198 11.534634 10.415902 43 H 11.064728 12.223939 12.324941 11.275186 10.012498 44 H 7.094155 8.253055 8.566984 7.791458 6.555153 45 H 5.425256 6.525987 6.825465 6.107742 4.918095 46 H 6.440838 7.428407 7.307460 6.150373 4.919764 47 H 6.779975 7.936731 8.091937 7.126945 5.814522 48 H 7.832024 8.935047 8.934930 7.822035 6.539815 26 27 28 29 30 26 C 0.000000 27 C 1.395991 0.000000 28 C 2.410269 1.386621 0.000000 29 C 2.829669 2.430633 1.386348 0.000000 30 C 2.446019 2.787197 2.382677 1.391392 0.000000 31 C 1.396782 2.380909 2.724021 2.396923 1.385702 32 H 5.626441 5.614772 6.434028 7.195481 7.205302 33 H 3.175596 3.710514 4.124366 4.111254 3.623871 34 H 3.195819 3.611667 4.996582 5.879344 5.635644 35 H 2.766360 4.044083 5.002171 5.059997 4.106931 36 H 7.302149 8.312333 9.600633 10.033411 9.220804 37 H 8.339861 9.142987 10.513620 11.165644 10.526776 38 H 10.054955 10.628527 12.014101 12.849964 12.389656 39 H 8.144999 8.174227 9.455665 10.593296 10.578668 40 H 5.894050 6.117799 7.455552 8.468232 8.314284 41 H 2.147815 1.082752 2.148042 3.405808 3.869853 42 H 3.913646 3.407367 2.149275 1.084165 2.164566 43 H 3.413249 3.871094 3.380518 2.164455 1.084425 44 H 2.746008 3.997453 4.938288 4.996213 4.060446 45 H 3.463063 4.490873 5.717347 6.142645 5.438216 46 H 3.324283 3.653449 4.731903 5.436435 5.219790 47 H 4.007270 4.726319 5.636862 5.956790 5.402254 48 H 2.666336 3.192084 3.926165 4.231980 3.842766 31 32 33 34 35 31 C 0.000000 32 H 6.470013 0.000000 33 H 3.116922 4.163235 0.000000 34 H 4.434903 5.042566 4.992782 0.000000 35 H 2.835546 7.123695 4.774684 3.474297 0.000000 36 H 7.861072 8.763020 8.543735 5.215461 5.207892 37 H 9.149678 8.405260 9.276666 5.630529 6.817810 38 H 11.044082 9.157594 10.910013 7.021560 8.942413 39 H 9.441535 7.428954 9.521214 5.019659 8.084247 40 H 7.127411 6.499808 7.600736 2.752961 5.630739 41 H 3.369669 5.279588 4.273417 3.172711 4.523897 42 H 3.390756 7.976444 4.878316 6.933497 6.066764 43 H 2.136520 7.993287 4.119514 6.556847 4.579292 44 H 2.813422 5.156353 2.672985 3.645003 2.556083 45 H 4.109582 4.603518 3.784834 2.558629 3.023316 46 H 4.246965 7.427331 6.271735 2.645416 3.063041 47 H 4.425996 8.601998 6.839902 3.873530 2.511996 48 H 3.062148 7.886934 5.749934 3.741238 2.475609 36 37 38 39 40 36 H 0.000000 37 H 2.312802 0.000000 38 H 4.712401 2.456521 0.000000 39 H 6.302582 4.960235 4.307003 0.000000 40 H 4.763752 4.301304 4.959160 2.472278 0.000000 41 H 8.207686 8.803187 10.085091 7.324598 5.426363 42 H 11.096159 12.248700 13.921304 11.567832 9.486021 43 H 9.734908 11.176684 13.143627 11.543994 9.236263 44 H 6.030038 7.105485 9.059949 8.307058 6.114536 45 H 4.832702 5.527279 7.343896 6.679361 4.608012 46 H 5.807016 6.876529 8.453398 6.376938 4.040943 47 H 5.372358 6.965693 8.865591 7.545399 5.157798 48 H 6.703063 8.112039 9.924123 8.086955 5.702328 41 42 43 44 45 41 H 0.000000 42 H 4.291456 0.000000 43 H 4.953833 2.522228 0.000000 44 H 4.482763 5.996655 4.538972 0.000000 45 H 4.566483 7.202016 6.089985 1.771790 0.000000 46 H 3.494517 6.390517 6.054332 4.766607 4.410739 47 H 4.896012 6.869790 5.981209 4.904524 4.824940 48 H 3.557201 5.128029 4.538597 4.413661 4.739153 46 47 48 46 H 0.000000 47 H 1.775215 0.000000 48 H 1.774998 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293315 0.0722024 0.0655522 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1581278344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000391 -0.000094 0.000181 Rot= 1.000000 0.000005 -0.000005 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003879 A.U. after 6 cycles NFock= 6 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 0.000010100 -0.000001694 -0.000000622 2 9 -0.000002894 0.000000609 0.000001823 3 9 -0.000006882 0.000002057 0.000003593 4 8 -0.000001021 0.000003104 -0.000000198 5 7 0.000004752 -0.000020855 0.000005831 6 7 -0.000006085 0.000004105 -0.000000092 7 7 -0.000001537 -0.000006675 0.000001098 8 7 0.000012020 -0.000003848 0.000004045 9 7 0.000000501 -0.000001383 -0.000002086 10 6 0.000005899 0.000005709 -0.000003831 11 6 0.000001665 0.000012995 0.000000931 12 6 0.000002188 0.000014447 -0.000001682 13 6 0.000001654 -0.000014853 0.000010607 14 6 0.000008624 0.000004710 -0.000001006 15 6 -0.000010130 -0.000001080 -0.000000639 16 6 -0.000031040 0.000005651 -0.000000059 17 6 0.000001036 0.000003585 0.000001959 18 6 -0.000000322 -0.000003123 -0.000001935 19 6 -0.000004989 -0.000001280 -0.000000552 20 6 0.000000087 0.000001047 -0.000007235 21 6 0.000000840 -0.000004655 0.000007863 22 6 -0.000009992 0.000004929 -0.000000224 23 6 0.000009563 -0.000005333 -0.000003092 24 6 -0.000003001 -0.000000066 -0.000001840 25 6 0.000003971 0.000001149 -0.000001533 26 6 0.000002454 0.000002194 -0.000006902 27 6 -0.000001887 -0.000002003 0.000003508 28 6 0.000007378 0.000001096 -0.000011645 29 6 0.000000336 -0.000000593 0.000002417 30 6 -0.000001919 0.000000735 0.000006828 31 6 0.000000245 0.000001977 -0.000009338 32 1 0.000000782 -0.000002381 0.000000536 33 1 0.000004246 -0.000000316 0.000000260 34 1 0.000001005 0.000002351 -0.000000063 35 1 0.000000426 0.000003789 0.000000256 36 1 -0.000003281 0.000001824 -0.000001567 37 1 0.000001228 -0.000002096 0.000001237 38 1 -0.000000704 -0.000001340 0.000000660 39 1 0.000001129 -0.000001600 -0.000002438 40 1 0.000001897 -0.000002929 0.000001431 41 1 -0.000001879 0.000000721 0.000002863 42 1 0.000000422 0.000000990 0.000000158 43 1 -0.000000042 0.000001559 0.000000510 44 1 -0.000000758 -0.000002051 0.000004339 45 1 -0.000000227 -0.000002654 -0.000002110 46 1 0.000001997 0.000000970 0.000000943 47 1 0.000002317 0.000001557 -0.000000843 48 1 -0.000000172 -0.000001052 -0.000002162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031040 RMS 0.000005296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012958 RMS 0.000002663 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= -2.00D-08 DEPred=-2.01D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.82D-03 DXMaxT set to 7.59D-02 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00303 0.00314 0.00431 0.00704 Eigenvalues --- 0.00833 0.00946 0.01307 0.01607 0.01655 Eigenvalues --- 0.01793 0.01875 0.02040 0.02067 0.02081 Eigenvalues --- 0.02128 0.02138 0.02166 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02269 0.02294 Eigenvalues --- 0.02474 0.02484 0.02566 0.03054 0.04468 Eigenvalues --- 0.04651 0.04879 0.05176 0.05435 0.05558 Eigenvalues --- 0.05633 0.05926 0.06161 0.06512 0.06941 Eigenvalues --- 0.07264 0.08374 0.08527 0.09674 0.12745 Eigenvalues --- 0.15651 0.15707 0.15894 0.15922 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16027 0.16043 0.16338 0.16943 0.18280 Eigenvalues --- 0.19039 0.19470 0.20975 0.22037 0.22395 Eigenvalues --- 0.22446 0.22893 0.23195 0.23525 0.23753 Eigenvalues --- 0.23968 0.24432 0.24629 0.24953 0.24980 Eigenvalues --- 0.25033 0.25140 0.25461 0.25847 0.26853 Eigenvalues --- 0.27895 0.28649 0.29269 0.29812 0.30842 Eigenvalues --- 0.31579 0.33191 0.34105 0.34472 0.34534 Eigenvalues --- 0.34576 0.34684 0.34805 0.34986 0.35321 Eigenvalues --- 0.35414 0.35448 0.35479 0.35490 0.35539 Eigenvalues --- 0.35680 0.35884 0.35931 0.36005 0.36379 Eigenvalues --- 0.39449 0.40017 0.41027 0.41610 0.42355 Eigenvalues --- 0.43003 0.43583 0.45370 0.46432 0.46598 Eigenvalues --- 0.46758 0.46889 0.46976 0.47584 0.47692 Eigenvalues --- 0.47849 0.48025 0.50636 0.51175 0.52156 Eigenvalues --- 0.53488 0.54062 0.54520 0.56625 0.60025 Eigenvalues --- 0.64377 0.66569 1.25905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.65742719D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40635 -0.28062 -0.12573 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046794 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28289 -0.00001 0.00002 -0.00004 -0.00002 3.28287 R2 3.24018 -0.00000 -0.00001 0.00000 -0.00001 3.24016 R3 2.55945 0.00000 -0.00001 0.00001 -0.00000 2.55944 R4 2.54147 -0.00001 0.00001 -0.00001 -0.00000 2.54147 R5 2.65341 -0.00000 0.00002 -0.00001 0.00001 2.65342 R6 1.84817 -0.00000 0.00003 -0.00000 0.00002 1.84819 R7 2.55211 -0.00000 0.00001 -0.00001 0.00000 2.55211 R8 2.54292 0.00001 -0.00001 0.00001 0.00000 2.54292 R9 2.73321 0.00000 -0.00000 -0.00000 -0.00000 2.73320 R10 2.49784 0.00000 -0.00001 0.00001 0.00000 2.49784 R11 2.56661 -0.00000 0.00001 -0.00001 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 0.00000 2.49901 R13 2.46621 0.00001 -0.00001 0.00002 0.00001 2.46622 R14 2.60531 -0.00000 0.00001 -0.00000 0.00001 2.60532 R15 2.19817 -0.00000 -0.00000 0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 -0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93690 0.00000 -0.00002 0.00001 -0.00000 2.93690 R19 2.06186 -0.00000 0.00000 -0.00000 0.00000 2.06187 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95953 -0.00000 0.00002 -0.00001 0.00001 2.95954 R22 2.88180 0.00001 -0.00002 0.00002 0.00000 2.88180 R23 2.89968 0.00000 -0.00002 0.00002 -0.00000 2.89968 R24 2.84279 0.00000 -0.00000 0.00001 0.00000 2.84279 R25 2.06615 0.00000 0.00000 0.00000 0.00001 2.06615 R26 2.06446 0.00000 -0.00000 0.00001 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00001 -0.00000 2.06543 R28 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R29 2.59252 0.00000 0.00000 0.00000 0.00001 2.59252 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77681 0.00000 -0.00001 0.00001 0.00000 2.77682 R32 2.70041 -0.00000 0.00000 -0.00001 -0.00000 2.70041 R33 2.65172 0.00001 -0.00000 0.00001 0.00001 2.65173 R34 2.65064 0.00001 -0.00000 0.00001 0.00001 2.65064 R35 2.61766 -0.00001 0.00000 -0.00001 -0.00001 2.61765 R36 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R37 2.65108 0.00001 -0.00001 0.00001 0.00000 2.65109 R38 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64926 0.00000 -0.00000 -0.00000 -0.00000 2.64926 R40 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R41 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00001 2.04883 R43 2.63804 -0.00000 0.00000 -0.00001 -0.00000 2.63804 R44 2.63954 0.00000 0.00000 0.00001 0.00001 2.63954 R45 2.62033 0.00001 -0.00001 0.00001 0.00000 2.62034 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61981 R48 2.62935 0.00000 0.00000 0.00000 0.00001 2.62936 R49 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61860 -0.00001 0.00000 -0.00001 -0.00001 2.61859 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 -0.00000 0.00001 0.00000 1.56434 A2 1.85590 -0.00000 -0.00002 -0.00001 -0.00003 1.85587 A3 1.91336 -0.00000 0.00001 -0.00002 -0.00001 1.91335 A4 2.11229 0.00000 -0.00001 0.00001 0.00000 2.11230 A5 2.25717 0.00000 -0.00000 0.00001 0.00000 2.25717 A6 1.78783 0.00000 -0.00001 0.00002 0.00001 1.78784 A7 1.78490 0.00000 -0.00001 0.00001 0.00000 1.78491 A8 1.96061 -0.00000 0.00001 0.00000 0.00001 1.96063 A9 2.01018 -0.00000 0.00001 -0.00002 -0.00001 2.01018 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15147 0.00000 -0.00001 0.00002 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14611 0.00000 -0.00000 0.00001 0.00000 2.14611 A14 2.20850 -0.00000 -0.00000 -0.00001 -0.00001 2.20849 A15 1.96966 0.00000 -0.00001 0.00000 -0.00000 1.96966 A16 1.89696 0.00000 -0.00001 0.00005 0.00004 1.89700 A17 1.85918 -0.00000 -0.00000 -0.00001 -0.00002 1.85916 A18 1.92889 0.00000 -0.00001 0.00002 0.00001 1.92889 A19 1.91192 -0.00000 0.00003 -0.00004 -0.00001 1.91190 A20 1.89468 -0.00000 0.00000 -0.00002 -0.00002 1.89467 A21 1.91732 -0.00000 0.00002 -0.00002 -0.00000 1.91732 A22 1.92574 0.00001 -0.00002 0.00003 0.00002 1.92576 A23 1.87233 0.00000 0.00001 -0.00000 0.00000 1.87233 A24 1.90632 0.00000 -0.00001 0.00000 -0.00000 1.90632 A25 1.91549 0.00000 -0.00001 -0.00000 -0.00001 1.91548 A26 1.92648 -0.00001 0.00001 -0.00001 -0.00000 1.92647 A27 1.94745 0.00000 -0.00001 0.00001 -0.00000 1.94745 A28 1.92798 0.00000 -0.00001 0.00001 -0.00000 1.92798 A29 1.88428 -0.00000 -0.00000 -0.00001 -0.00001 1.88427 A30 1.91068 -0.00000 0.00003 -0.00002 0.00000 1.91068 A31 1.90184 0.00000 0.00000 0.00001 0.00001 1.90185 A32 1.89040 0.00000 -0.00001 0.00000 -0.00000 1.89040 A33 1.92505 -0.00000 0.00001 -0.00003 -0.00002 1.92503 A34 1.92553 0.00000 0.00000 0.00002 0.00002 1.92554 A35 1.93110 0.00000 -0.00002 0.00003 0.00001 1.93111 A36 1.89614 0.00000 0.00000 -0.00000 0.00000 1.89614 A37 1.89615 -0.00000 0.00000 -0.00001 -0.00001 1.89615 A38 1.88897 -0.00000 -0.00000 0.00000 -0.00000 1.88897 A39 1.98197 0.00000 -0.00000 -0.00000 -0.00001 1.98196 A40 2.14394 0.00001 -0.00001 0.00003 0.00002 2.14395 A41 2.15697 -0.00001 0.00001 -0.00003 -0.00001 2.15696 A42 1.92819 0.00000 0.00001 0.00000 0.00002 1.92821 A43 2.10545 -0.00000 -0.00001 -0.00002 -0.00003 2.10542 A44 2.24928 0.00000 -0.00000 0.00002 0.00002 2.24930 A45 1.98957 -0.00000 -0.00002 -0.00001 -0.00003 1.98954 A46 2.08873 0.00000 -0.00001 0.00001 0.00000 2.08873 A47 2.20479 0.00000 0.00002 0.00000 0.00003 2.20482 A48 2.11522 -0.00000 0.00000 -0.00001 -0.00001 2.11521 A49 2.09351 0.00000 0.00001 0.00002 0.00002 2.09354 A50 2.07445 -0.00000 -0.00001 -0.00001 -0.00002 2.07443 A51 2.10885 0.00000 0.00000 0.00001 0.00001 2.10886 A52 2.09874 0.00000 0.00002 0.00000 0.00002 2.09875 A53 2.07545 -0.00000 -0.00002 -0.00001 -0.00003 2.07542 A54 2.09034 -0.00000 0.00000 -0.00000 0.00000 2.09034 A55 2.09900 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A56 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A57 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09414 A58 2.09538 0.00000 0.00000 0.00001 0.00001 2.09539 A59 2.09366 0.00000 -0.00001 -0.00000 -0.00001 2.09365 A60 2.09004 0.00000 0.00000 0.00000 0.00001 2.09005 A61 2.09372 0.00000 -0.00000 0.00000 -0.00000 2.09372 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00001 2.09941 A63 2.10899 0.00000 0.00001 0.00000 0.00001 2.10900 A64 2.08307 0.00000 0.00000 0.00002 0.00002 2.08309 A65 2.09109 -0.00000 -0.00001 -0.00002 -0.00003 2.09107 A66 2.10013 -0.00000 0.00001 -0.00001 -0.00001 2.10012 A67 2.14139 0.00000 -0.00001 0.00001 -0.00000 2.14139 A68 2.04160 0.00000 0.00000 0.00000 0.00001 2.04160 A69 2.09504 -0.00000 -0.00001 0.00000 -0.00000 2.09504 A70 2.08695 -0.00000 0.00001 -0.00002 -0.00001 2.08693 A71 2.10120 0.00000 -0.00000 0.00002 0.00002 2.10121 A72 2.06956 0.00000 -0.00000 0.00000 0.00000 2.06957 A73 2.07635 0.00000 -0.00001 0.00000 -0.00000 2.07635 A74 2.13727 -0.00000 0.00001 -0.00001 -0.00000 2.13727 A75 2.06185 0.00000 -0.00000 0.00001 0.00000 2.06185 A76 2.10170 -0.00000 0.00000 -0.00001 -0.00000 2.10170 A77 2.11963 -0.00000 -0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 0.00000 2.08277 A79 2.11908 -0.00000 -0.00000 -0.00000 -0.00000 2.11908 A80 2.08133 0.00000 -0.00000 0.00000 0.00000 2.08134 A81 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00001 0.00000 0.00001 2.05231 A83 2.14784 0.00000 -0.00000 -0.00000 -0.00001 2.14783 A84 3.14144 0.00000 -0.00001 0.00002 0.00001 3.14145 A85 3.14196 -0.00000 0.00003 -0.00005 -0.00002 3.14194 D1 0.00106 -0.00000 0.00001 0.00000 0.00001 0.00107 D2 3.11678 -0.00000 0.00003 -0.00005 -0.00002 3.11676 D3 0.00666 0.00000 -0.00001 -0.00002 -0.00003 0.00663 D4 -3.11243 -0.00000 -0.00002 -0.00001 -0.00003 -3.11247 D5 1.28256 -0.00000 -0.00004 -0.00008 -0.00012 1.28244 D6 -0.82016 -0.00000 -0.00003 -0.00009 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-0.00004 0.00190 D25 3.13130 0.00000 -0.00003 0.00005 0.00002 3.13133 D26 -0.00853 0.00000 -0.00000 0.00002 0.00001 -0.00852 D27 -3.12403 0.00000 -0.00003 0.00007 0.00004 -3.12399 D28 0.01398 -0.00000 -0.00001 -0.00003 -0.00004 0.01395 D29 -3.14156 -0.00000 0.00001 0.00002 0.00003 -3.14153 D30 0.93026 -0.00000 0.00011 -0.00037 -0.00026 0.93001 D31 3.04469 -0.00000 0.00010 -0.00034 -0.00024 3.04445 D32 -1.12431 -0.00000 0.00010 -0.00035 -0.00025 -1.12456 D33 3.05845 0.00000 0.00009 -0.00029 -0.00020 3.05825 D34 -1.11031 0.00000 0.00008 -0.00026 -0.00018 -1.11049 D35 1.00388 -0.00000 0.00008 -0.00027 -0.00020 1.00368 D36 -1.13790 -0.00000 0.00010 -0.00033 -0.00022 -1.13813 D37 0.97652 0.00000 0.00009 -0.00030 -0.00021 0.97631 D38 3.09070 -0.00000 0.00009 -0.00031 -0.00022 3.09048 D39 -1.05817 -0.00000 0.00001 -0.00003 -0.00003 -1.05820 D40 1.07155 -0.00000 0.00003 -0.00005 -0.00002 1.07152 D41 3.13562 -0.00000 0.00001 -0.00004 -0.00004 3.13558 D42 3.11571 0.00000 0.00000 -0.00003 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-0.00007 -0.00008 3.08744 D61 -1.10080 -0.00000 0.00000 -0.00008 -0.00008 -1.10088 D62 0.98903 0.00000 -0.00001 -0.00005 -0.00007 0.98897 D63 2.36266 0.00000 -0.00005 0.00019 0.00014 2.36281 D64 -0.80740 0.00000 -0.00002 0.00014 0.00011 -0.80729 D65 -1.76931 0.00000 -0.00005 0.00019 0.00014 -1.76916 D66 1.34382 0.00000 -0.00002 0.00014 0.00012 1.34393 D67 0.30233 0.00000 -0.00003 0.00019 0.00016 0.30249 D68 -2.86773 0.00000 -0.00001 0.00014 0.00013 -2.86760 D69 -0.01291 0.00000 0.00001 0.00003 0.00004 -0.01287 D70 -3.13946 -0.00000 -0.00001 -0.00002 -0.00003 -3.13949 D71 3.10381 0.00000 0.00003 0.00002 0.00005 3.10386 D72 -0.02274 -0.00000 0.00001 -0.00003 -0.00002 -0.02276 D73 2.86815 0.00000 0.00039 0.00013 0.00052 2.86867 D74 -0.27451 0.00000 0.00038 0.00015 0.00053 -0.27398 D75 -0.28926 0.00000 0.00040 0.00019 0.00060 -0.28866 D76 2.85126 0.00000 0.00040 0.00021 0.00061 2.85187 D77 3.13055 0.00000 0.00003 0.00002 0.00005 3.13059 D78 -0.02964 0.00000 0.00005 0.00002 0.00007 -0.02957 D79 -0.00998 0.00000 0.00003 0.00000 0.00004 -0.00995 D80 3.11301 0.00000 0.00005 0.00001 0.00006 3.11307 D81 -3.13370 -0.00000 -0.00003 -0.00001 -0.00004 -3.13374 D82 -0.00088 -0.00000 -0.00003 -0.00002 -0.00005 -0.00093 D83 0.00684 -0.00000 -0.00003 -0.00000 -0.00003 0.00681 D84 3.13967 -0.00000 -0.00004 -0.00001 -0.00005 3.13963 D85 0.00633 -0.00000 -0.00001 -0.00000 -0.00002 0.00631 D86 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D87 -3.11691 -0.00000 -0.00003 -0.00001 -0.00004 -3.11695 D88 0.01525 -0.00000 -0.00002 0.00000 -0.00002 0.01524 D89 3.13866 0.00000 -0.00001 -0.00000 -0.00001 3.13865 D90 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00056 D91 0.00647 -0.00000 -0.00002 -0.00001 -0.00003 0.00644 D92 -3.13162 -0.00000 -0.00002 -0.00001 -0.00003 -3.13165 D93 3.14144 -0.00000 0.00001 0.00000 0.00001 3.14145 D94 0.00366 -0.00000 0.00001 -0.00000 0.00001 0.00367 D95 -0.00366 -0.00000 0.00002 0.00000 0.00002 -0.00365 D96 -3.14144 -0.00000 0.00001 -0.00001 0.00001 -3.14144 D97 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00010 D98 -3.13290 0.00000 0.00001 0.00001 0.00002 -3.13288 D99 3.13766 0.00000 0.00001 0.00001 0.00001 3.13767 D100 0.00487 0.00000 0.00001 0.00001 0.00003 0.00490 D101 -3.12904 -0.00000 0.00002 -0.00000 0.00002 -3.12903 D102 0.01330 -0.00000 0.00003 -0.00001 0.00001 0.01331 D103 0.00033 0.00000 -0.00000 -0.00000 -0.00000 0.00033 D104 -3.14051 0.00000 0.00001 -0.00001 -0.00001 -3.14052 D105 -0.00972 -0.00000 -0.00003 -0.00000 -0.00003 -0.00975 D106 3.12956 0.00000 -0.00002 -0.00000 -0.00002 3.12954 D107 -3.13878 -0.00000 -0.00001 -0.00001 -0.00001 -3.13879 D108 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D109 3.14072 -0.00000 0.00000 0.00001 0.00001 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 0.00000 -0.00094 D111 -0.00162 0.00000 -0.00001 0.00002 0.00001 -0.00161 D112 3.13990 0.00000 -0.00000 0.00001 0.00000 3.13990 D113 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D114 0.00061 -0.00000 0.00001 -0.00001 -0.00001 0.00060 D115 0.00069 -0.00000 -0.00000 0.00001 0.00000 0.00069 D116 -3.14091 -0.00000 0.00000 -0.00000 0.00000 -3.14091 D117 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00014 D118 -3.14083 0.00000 0.00001 -0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00078 0.00000 -0.00000 0.00001 0.00001 0.00078 D121 3.13857 0.00000 0.00001 0.00001 0.00002 3.13859 D122 -0.00074 0.00000 -0.00001 0.00001 0.00000 -0.00074 D123 -0.00363 0.00000 0.00000 0.00001 0.00001 -0.00363 D124 3.14024 0.00000 -0.00001 0.00000 -0.00001 3.14023 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002798 0.000006 NO RMS Displacement 0.000468 0.000004 NO Predicted change in Energy=-8.250458D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965560 7.979274 6.699249 2 9 0 -1.992896 10.817325 2.790107 3 9 0 2.391814 9.344953 -0.041079 4 8 0 1.083759 8.428040 4.480911 5 7 0 1.110720 11.214759 5.090645 6 7 0 2.126018 10.941251 5.938152 7 7 0 2.680352 12.652097 4.565245 8 7 0 -0.489389 7.379990 6.492275 9 7 0 3.766379 4.199865 11.972222 10 6 0 3.039761 11.827969 5.583239 11 6 0 1.458719 12.232419 4.281910 12 6 0 -0.109701 10.438912 5.114368 13 6 0 -0.053144 9.196240 4.182746 14 6 0 -1.352567 8.344514 4.379719 15 6 0 -1.369871 7.119484 3.455852 16 6 0 -1.475390 7.895591 5.810251 17 6 0 -2.183706 7.277442 8.054262 18 6 0 -0.864082 7.030234 7.772129 19 6 0 2.981194 4.681844 11.262109 20 6 0 0.123592 6.433513 8.681877 21 6 0 -0.110329 6.363371 10.063696 22 6 0 0.820299 5.787548 10.912894 23 6 0 2.016307 5.273624 10.389862 24 6 0 2.265605 5.344957 9.012123 25 6 0 1.325158 5.920185 8.171792 26 6 0 0.072081 9.645892 2.730952 27 6 0 1.188634 9.284624 1.974922 28 6 0 1.303434 9.709288 0.659929 29 6 0 0.339724 10.493080 0.044388 30 6 0 -0.778828 10.860591 0.785842 31 6 0 -0.891520 10.436165 2.100119 32 1 0 3.997639 11.884948 6.083078 33 1 0 0.800066 12.633242 3.524150 34 1 0 0.897993 7.980011 5.330197 35 1 0 -2.210862 8.979516 4.144057 36 1 0 -2.733882 7.069717 8.960831 37 1 0 -1.020186 6.777230 10.485744 38 1 0 0.631335 5.740775 11.979922 39 1 0 3.190322 4.947458 8.607605 40 1 0 1.513401 5.968537 7.105161 41 1 0 1.961152 8.671704 2.422020 42 1 0 0.462923 10.806052 -0.986284 43 1 0 -1.565252 11.471921 0.357132 44 1 0 -0.941857 11.087606 4.836525 45 1 0 -0.251533 10.115032 6.146777 46 1 0 -0.490294 6.496938 3.635470 47 1 0 -2.265363 6.519696 3.637373 48 1 0 -1.371527 7.427587 2.407490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927676 0.000000 3 F 8.717714 5.423022 0.000000 4 O 4.638900 4.246564 4.795845 0.000000 5 N 5.447203 3.883666 5.609988 2.852771 0.000000 6 N 5.939423 5.185653 6.194354 3.086436 1.350520 7 N 7.633189 5.325106 5.677911 4.516512 2.192198 8 N 2.556053 5.270849 7.405884 2.760215 4.385244 9 N 9.349182 12.699263 13.140805 9.010752 10.179262 10 C 7.219543 5.843854 6.182084 4.074381 2.083237 11 C 6.595984 4.017662 5.281700 3.827988 1.345655 12 C 4.088716 3.015263 5.833777 2.422647 1.446350 13 C 4.036826 2.886173 4.882686 1.404130 2.500655 14 C 2.848748 3.008601 5.879176 2.439856 3.848572 15 C 3.715519 3.808596 5.597455 2.963674 5.059363 16 C 1.737218 4.233865 7.161981 2.932557 4.268802 17 C 1.714621 6.346535 9.525992 4.976850 5.927793 18 C 2.543219 6.358996 8.775249 4.071862 5.347938 19 C 8.188811 11.582768 12.241487 7.976145 9.179576 20 C 3.982846 7.642662 9.471603 4.748492 6.060666 21 C 4.699255 8.734235 10.828528 6.070930 7.053946 22 C 6.073813 9.959538 11.623868 6.957874 7.964769 23 C 6.764627 10.225586 11.203627 6.762817 8.012420 24 C 6.297151 9.316390 9.898301 5.606607 7.153064 25 C 4.981817 7.997124 8.962033 4.468804 6.129597 26 C 5.268042 2.374845 3.627103 2.359876 3.017991 27 C 6.424993 3.624339 2.348518 2.650419 3.665954 28 C 7.595435 4.078136 1.344888 4.036057 4.683463 29 C 7.844189 3.617351 2.352992 4.949820 5.155577 30 C 6.931966 2.343695 3.610253 4.800007 4.714568 31 C 5.611590 1.354398 4.068876 3.688152 3.682176 32 H 8.007503 6.918814 6.821697 4.796650 3.125440 33 H 6.776475 3.411307 5.104641 4.321990 2.136003 34 H 4.098945 4.781177 5.739788 0.978021 3.250574 35 H 2.845884 2.293083 6.231655 3.357398 4.114030 36 H 2.448617 7.257511 10.605840 6.040621 6.851327 37 H 4.423453 8.745934 11.359970 6.573414 7.303390 38 H 6.770084 10.821767 12.672562 7.978799 8.812289 39 H 7.122403 9.755223 9.735261 5.794969 7.481498 40 H 4.926350 7.377300 7.952391 3.622214 5.634116 41 H 6.560994 4.513720 2.589515 2.251272 3.783110 42 H 8.877645 4.504698 2.597854 5.994214 6.125011 43 H 7.374408 2.555532 4.510092 5.769578 5.443630 44 H 4.150523 2.316369 6.159644 3.361974 2.072152 45 H 3.497518 3.846140 6.772729 2.721039 2.044638 46 H 4.208445 4.651688 5.471265 2.630888 5.190242 47 H 3.463485 4.388817 6.572851 3.945878 5.962680 48 H 4.611345 3.467394 4.882060 3.365770 5.263416 6 7 8 9 10 6 N 0.000000 7 N 2.262555 0.000000 8 N 4.453088 6.446380 0.000000 9 N 9.194949 11.290837 7.632469 0.000000 10 C 1.321800 1.358189 5.750283 9.976725 0.000000 11 C 2.203529 1.322421 5.676874 11.357294 2.087279 12 C 2.435037 3.603349 3.376359 10.048875 3.473964 13 C 3.297766 4.422811 2.970353 10.011417 4.295746 14 C 4.612192 5.903739 2.477555 10.051260 5.733713 15 C 5.743602 6.945853 3.172219 10.365028 6.792677 16 C 4.718320 6.437747 1.305067 8.894067 5.991804 17 C 6.039466 8.044826 2.306736 7.760504 7.355124 18 C 5.253592 7.379191 1.378677 6.862430 6.561210 19 C 8.261721 10.414578 6.486621 1.163220 9.127984 20 C 5.644240 7.883811 2.462909 5.393093 6.870644 21 C 6.555788 8.807324 3.732593 4.832401 7.736885 22 C 7.281045 9.532811 4.877810 3.510314 8.355711 23 C 7.207757 9.423853 5.089840 2.592214 8.192101 24 C 6.386493 8.563939 4.252174 3.510804 7.374686 25 C 5.553524 7.756441 2.871304 4.833459 6.674007 26 C 4.022779 4.382349 4.426863 11.344960 4.658769 27 C 4.396623 4.502762 5.181686 11.508499 4.786985 28 C 5.482154 5.080110 6.531164 12.821381 5.634059 29 C 6.174801 5.529742 7.207913 13.914731 6.304840 30 C 5.915314 5.427643 6.690421 13.789825 6.207452 31 C 4.908274 4.872933 5.365906 12.571630 5.433619 32 H 2.101078 2.151181 6.371460 9.684834 1.081950 33 H 3.232397 2.149351 6.170018 12.300032 3.147149 34 H 3.262913 5.058691 1.906641 8.162943 4.411120 35 H 5.086818 6.131006 3.322060 10.947724 6.144426 36 H 6.909704 8.932978 3.350789 7.717378 8.208778 37 H 6.922302 9.124711 4.073433 5.635924 8.125742 38 H 8.110611 10.341290 5.835864 3.493275 9.152704 39 H 6.647126 8.715630 4.892045 3.494479 7.517372 40 H 5.144424 7.244510 2.525667 5.647336 6.243313 41 H 4.188223 4.577575 4.923480 10.698718 4.595510 42 H 7.122639 6.256545 8.280920 14.915677 7.130431 43 H 6.712293 6.093126 7.452608 14.704401 6.974605 44 H 3.262952 3.954949 4.085664 10.978463 4.118130 45 H 2.525651 4.187350 2.767020 9.223266 3.752911 46 H 5.647952 6.985948 2.990170 9.638322 6.683935 47 H 6.642889 7.932679 3.470542 10.546717 7.752967 48 H 6.086398 6.954793 4.179223 11.326975 6.993440 11 12 13 14 15 11 C 0.000000 12 C 2.523805 0.000000 13 C 3.393220 1.554140 0.000000 14 C 4.798823 2.543802 1.566121 0.000000 15 C 5.901304 3.918840 2.564188 1.534447 0.000000 16 C 5.454622 2.969486 2.522548 1.504341 2.481264 17 C 7.214547 4.789506 4.817647 3.915572 4.672542 18 C 6.681299 4.387696 4.269997 3.670749 4.346727 19 C 10.394821 8.971744 8.927730 8.919862 9.263450 20 C 7.400648 5.368871 5.282621 4.933512 5.478351 21 C 8.386697 6.411387 6.527939 6.146192 6.769176 22 C 9.268975 7.491528 7.594536 7.344508 7.885326 23 C 9.275927 7.683160 7.628751 7.543308 7.934349 24 C 8.394231 6.839807 6.597868 6.599067 6.872975 25 C 7.415748 5.641415 5.342728 5.237118 5.562516 26 C 3.319391 2.518452 1.524983 2.538039 2.997907 27 C 3.752949 3.588060 2.534623 3.622783 3.664279 28 C 4.416904 4.729834 3.809693 4.770093 4.655194 29 C 4.715299 5.090149 4.354555 5.125942 5.093324 30 C 4.371615 4.400191 3.851705 4.424451 4.634022 31 C 3.675644 3.113992 2.564687 3.127961 3.614859 32 H 3.132261 4.460903 5.220082 6.637832 7.643437 33 H 1.081056 2.858593 3.602041 4.874322 5.925776 34 H 4.415461 2.666126 1.923674 2.470079 3.065433 35 H 4.905731 2.736095 2.168920 1.093360 2.154208 36 H 8.131648 5.747442 5.876952 4.951740 5.671666 37 H 8.625057 6.564189 6.820159 6.312717 7.046899 38 H 10.103731 8.352093 8.555974 8.275168 8.863714 39 H 8.647586 7.297186 6.939135 7.074804 7.214819 40 H 6.870950 5.155771 4.627379 4.613791 4.791178 41 H 4.048496 3.828863 2.726294 3.862689 3.817579 42 H 5.547972 6.138456 5.438445 6.176500 6.056607 43 H 5.012648 5.081046 4.701119 5.099717 5.346396 44 H 2.716791 1.091093 2.189636 2.811034 4.223204 45 H 3.299396 1.091276 2.177373 2.733039 4.179122 46 H 6.091985 4.227429 2.788700 2.170475 1.092466 47 H 6.849775 4.710483 3.515002 2.171229 1.092978 48 H 5.883039 4.241164 2.831573 2.175041 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432982 0.000000 18 C 2.229687 1.371904 0.000000 19 C 7.740288 6.610871 5.699214 0.000000 20 C 3.597312 2.535694 1.469428 4.229873 0.000000 21 C 4.722593 3.028571 2.502824 3.717693 1.403233 22 C 5.979214 4.406315 3.774362 2.452346 2.424893 23 C 6.327677 5.206767 4.270227 1.428995 2.800879 24 C 5.545517 4.944529 3.764662 2.452391 2.425332 25 C 4.161992 3.764053 2.486908 3.718333 1.402659 26 C 3.865269 6.247861 5.756000 10.290061 6.762806 27 C 4.871980 7.236010 6.550079 10.519064 7.365216 28 C 6.126759 8.529371 7.903091 11.853114 8.744963 29 C 6.579268 8.992559 8.553271 12.906785 9.546362 30 C 5.875466 8.224509 7.967879 12.730548 9.097293 31 C 4.534369 6.862878 6.616103 11.491396 7.769892 32 H 6.778160 7.957620 7.075130 8.929739 7.174966 33 H 5.731431 7.622953 7.225539 11.307434 8.092985 34 H 2.422917 4.172650 3.157534 7.099663 3.771620 35 H 2.119438 4.264680 4.333177 9.802760 5.702949 36 H 3.491708 1.080607 2.216016 6.607565 2.940703 37 H 4.828889 2.741550 2.729850 4.583059 2.163401 38 H 6.866320 5.069182 4.648063 2.675524 3.408047 39 H 6.187531 5.883468 4.634023 2.675945 3.408623 40 H 3.784600 4.035174 2.687838 4.592408 2.152628 41 H 4.887973 7.130636 6.268974 9.752264 6.897241 42 H 7.643346 10.059185 9.629514 13.923748 10.616383 43 H 6.521865 8.787602 8.671932 13.626953 9.876190 44 H 3.379610 5.139394 5.008601 9.884951 6.130457 45 H 2.556755 3.927303 3.540193 8.132446 4.485648 46 H 2.767006 4.796098 4.187610 8.573880 5.084005 47 H 2.690455 4.482160 4.395504 9.436136 5.582254 48 H 3.436365 5.706857 5.403217 10.241561 6.526217 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411745 1.402895 0.000000 24 C 2.790705 2.428524 1.401928 0.000000 25 C 2.415851 2.790361 2.411548 1.386176 0.000000 26 C 8.036004 9.076940 9.030817 7.922292 6.712216 27 C 8.697660 9.604820 9.358653 8.136526 7.052609 28 C 10.080909 10.988028 10.717038 9.472714 8.413434 29 C 10.846363 11.853160 11.708223 10.518197 9.377481 30 C 10.332011 11.438975 11.457058 10.361587 9.131628 31 C 8.978667 10.109647 10.189560 9.146783 7.884983 32 H 7.950380 8.402434 8.135335 7.372295 6.861726 33 H 9.105261 10.072610 10.138108 9.240387 8.181775 34 H 5.102573 5.998286 5.845970 4.729741 3.535536 35 H 6.804306 8.074265 8.403135 7.546314 6.171353 36 H 2.932280 4.252848 5.275640 5.288885 4.291831 37 H 1.085008 2.132912 3.389736 3.875485 3.404341 38 H 2.147001 1.084639 2.159784 3.411061 3.874975 39 H 3.875476 3.411323 2.158967 1.084778 2.148248 40 H 3.397841 3.874530 3.394861 2.142701 1.084194 41 H 8.247100 9.039627 8.662361 7.388464 6.405874 42 H 11.923426 12.919115 12.745096 11.534356 10.415638 43 H 11.064876 12.224037 12.324858 11.274929 10.012251 44 H 7.094586 8.253367 8.566952 7.791114 6.554815 45 H 5.425602 6.526241 6.825401 6.107357 4.917661 46 H 6.440831 7.428445 7.307624 6.150646 4.920034 47 H 6.779841 7.936660 8.092064 7.127245 5.814827 48 H 7.832028 8.935085 8.935057 7.822229 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395989 0.000000 28 C 2.410266 1.386623 0.000000 29 C 2.829662 2.430632 1.386346 0.000000 30 C 2.446015 2.787201 2.382680 1.391395 0.000000 31 C 1.396785 2.380916 2.724026 2.396922 1.385698 32 H 5.626733 5.615081 6.434499 7.196070 7.205876 33 H 3.175435 3.710032 4.123911 4.111077 3.624021 34 H 3.195836 3.611697 4.996617 5.879367 5.635657 35 H 2.766361 4.044109 5.002198 5.060005 4.106917 36 H 7.302158 8.312333 9.600637 10.033416 9.220813 37 H 8.340208 9.143304 10.513934 11.165967 10.527116 38 H 10.055155 10.628710 12.014285 12.850152 12.389854 39 H 8.144554 8.173754 9.455206 10.592852 10.578245 40 H 5.893560 6.117292 7.455087 8.467793 8.313861 41 H 2.147805 1.082751 2.148054 3.405814 3.869857 42 H 3.913639 3.407366 2.149271 1.084165 2.164568 43 H 3.413248 3.871098 3.380520 2.164457 1.084426 44 H 2.745916 3.997313 4.938122 4.996048 4.060314 45 H 3.463045 4.490883 5.717346 6.142610 5.438154 46 H 3.324204 3.653412 4.731860 5.436354 5.219683 47 H 4.007287 4.726380 5.636930 5.956828 5.402257 48 H 2.666366 3.192198 3.926263 4.232006 3.842726 31 32 33 34 35 31 C 0.000000 32 H 6.470457 0.000000 33 H 3.117127 4.163235 0.000000 34 H 4.434913 5.042140 4.992390 0.000000 35 H 2.835519 7.123680 4.774902 3.474323 0.000000 36 H 7.861084 8.762494 8.543952 5.215425 5.207897 37 H 9.150031 8.405404 9.277391 5.630787 6.817974 38 H 11.044287 9.157272 10.910300 7.021689 8.942500 39 H 9.441118 7.426558 9.519775 5.019218 8.084154 40 H 7.126976 6.497693 7.599393 2.752317 5.630654 41 H 3.369670 5.279731 4.272773 3.172734 4.523921 42 H 3.390755 7.977099 4.878146 6.933522 6.066775 43 H 2.136518 7.993923 4.119879 6.556858 4.579268 44 H 2.813331 5.156381 2.673128 3.644985 2.556156 45 H 4.109519 4.603490 3.784893 2.558619 3.023120 46 H 4.246857 7.427179 6.271495 2.645552 3.063040 47 H 4.425983 8.601895 6.839965 3.873628 2.512054 48 H 3.062095 7.887075 5.749921 3.741405 2.475608 36 37 38 39 40 36 H 0.000000 37 H 2.312502 0.000000 38 H 4.712290 2.456487 0.000000 39 H 6.302773 4.960227 4.307005 0.000000 40 H 4.763982 4.301324 4.959154 2.472247 0.000000 41 H 8.207665 8.803468 10.085249 7.324093 5.425809 42 H 11.096164 12.249018 13.921490 11.567391 9.485596 43 H 9.734924 11.177030 13.143830 11.543587 9.235867 44 H 6.030314 7.106275 9.060444 8.306465 6.113908 45 H 4.832691 5.527964 7.344328 6.678762 4.607267 46 H 5.806999 6.876453 8.453384 6.377299 4.041380 47 H 5.372266 6.965413 8.865421 7.545836 5.158332 48 H 6.703012 8.112003 9.924124 8.087208 5.702609 41 42 43 44 45 41 H 0.000000 42 H 4.291464 0.000000 43 H 4.953837 2.522229 0.000000 44 H 4.482619 5.996481 4.538864 0.000000 45 H 4.566507 7.201980 6.089909 1.771780 0.000000 46 H 3.494518 6.390438 6.054213 4.766622 4.410700 47 H 4.896085 6.869832 5.981193 4.904635 4.824838 48 H 3.557356 5.128053 4.538517 4.413681 4.739094 46 47 48 46 H 0.000000 47 H 1.775216 0.000000 48 H 1.774997 1.770825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293277 0.0722070 0.0655527 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1698700041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000207 -0.000114 0.000178 Rot= 1.000000 0.000005 -0.000005 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3167 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2615 2524. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003880 A.U. after 6 cycles NFock= 6 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 0.000007162 0.000000651 -0.000000935 2 9 -0.000003670 0.000002704 0.000001397 3 9 -0.000005812 0.000001885 0.000003665 4 8 -0.000007770 0.000000718 0.000008998 5 7 0.000005256 -0.000010587 0.000007389 6 7 -0.000004547 -0.000005161 -0.000004390 7 7 -0.000002647 -0.000003183 0.000002163 8 7 0.000010635 -0.000005047 0.000005389 9 7 0.000001476 -0.000002817 -0.000000391 10 6 0.000000552 0.000006770 -0.000001938 11 6 0.000004844 0.000007180 -0.000004681 12 6 0.000000288 0.000013723 0.000005477 13 6 0.000002022 -0.000014768 0.000006439 14 6 0.000008374 0.000007827 0.000000676 15 6 -0.000006627 -0.000000882 -0.000001572 16 6 -0.000020249 0.000000943 0.000000370 17 6 0.000000590 -0.000002152 0.000005559 18 6 -0.000001477 0.000003230 -0.000007336 19 6 -0.000005460 0.000000211 -0.000002757 20 6 -0.000000357 0.000000310 -0.000003884 21 6 0.000001268 -0.000003485 0.000006170 22 6 -0.000008049 0.000003118 0.000000279 23 6 0.000007667 -0.000004467 -0.000002866 24 6 -0.000001230 -0.000000975 -0.000000462 25 6 0.000000906 0.000000179 -0.000001829 26 6 0.000002787 0.000002828 -0.000005415 27 6 -0.000002681 -0.000000869 0.000002223 28 6 0.000007157 -0.000000553 -0.000010040 29 6 -0.000000927 0.000000767 0.000003015 30 6 -0.000001814 0.000001222 0.000003883 31 6 0.000003721 -0.000001038 -0.000006804 32 1 0.000000184 -0.000002383 0.000000781 33 1 0.000002919 -0.000000794 -0.000000016 34 1 0.000002775 0.000004843 -0.000010458 35 1 0.000001287 0.000001419 0.000000311 36 1 -0.000002658 0.000001625 -0.000000912 37 1 0.000000665 -0.000001047 0.000000191 38 1 -0.000000302 -0.000001160 -0.000000065 39 1 0.000000143 -0.000001368 -0.000002065 40 1 0.000000741 -0.000001382 0.000000294 41 1 -0.000001015 0.000000521 0.000001424 42 1 0.000000254 0.000001129 -0.000000065 43 1 0.000000234 0.000001503 0.000000581 44 1 0.000001391 -0.000001249 0.000003643 45 1 0.000000089 -0.000001524 -0.000000929 46 1 0.000001068 0.000000337 0.000000703 47 1 0.000001082 0.000001670 0.000000003 48 1 -0.000000246 -0.000000424 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020249 RMS 0.000004442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011783 RMS 0.000002165 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= -1.01D-08 DEPred=-8.25D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.50D-03 DXMaxT set to 7.59D-02 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00263 0.00311 0.00382 0.00670 Eigenvalues --- 0.00832 0.00950 0.01310 0.01581 0.01623 Eigenvalues --- 0.01793 0.01873 0.02042 0.02067 0.02084 Eigenvalues --- 0.02128 0.02138 0.02170 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02206 0.02209 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02271 0.02429 Eigenvalues --- 0.02464 0.02485 0.02835 0.03066 0.04488 Eigenvalues --- 0.04615 0.04908 0.05178 0.05449 0.05540 Eigenvalues --- 0.05619 0.05931 0.06241 0.06534 0.06954 Eigenvalues --- 0.07324 0.08407 0.08515 0.09648 0.12729 Eigenvalues --- 0.15295 0.15673 0.15736 0.15943 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16025 0.16062 0.16162 0.16830 0.18358 Eigenvalues --- 0.19123 0.19581 0.20578 0.22028 0.22336 Eigenvalues --- 0.22639 0.22890 0.23116 0.23481 0.23722 Eigenvalues --- 0.24005 0.24594 0.24858 0.24974 0.24998 Eigenvalues --- 0.25034 0.25102 0.25714 0.25814 0.27036 Eigenvalues --- 0.27792 0.28939 0.29268 0.29613 0.30781 Eigenvalues --- 0.31767 0.33221 0.34111 0.34469 0.34534 Eigenvalues --- 0.34577 0.34697 0.34801 0.35122 0.35325 Eigenvalues --- 0.35415 0.35447 0.35471 0.35486 0.35503 Eigenvalues --- 0.35672 0.35872 0.35935 0.36051 0.36418 Eigenvalues --- 0.39661 0.40081 0.41059 0.41634 0.42354 Eigenvalues --- 0.43023 0.43601 0.45374 0.46486 0.46567 Eigenvalues --- 0.46761 0.46901 0.47094 0.47546 0.47624 Eigenvalues --- 0.47767 0.48005 0.50161 0.51230 0.52156 Eigenvalues --- 0.53386 0.54088 0.56197 0.57039 0.59886 Eigenvalues --- 0.64392 0.67128 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.43057216D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46838 -0.22778 -0.24060 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030975 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28287 -0.00001 -0.00000 -0.00002 -0.00002 3.28284 R2 3.24016 -0.00000 -0.00001 0.00000 -0.00001 3.24015 R3 2.55944 0.00000 -0.00001 0.00001 0.00000 2.55945 R4 2.54147 -0.00001 0.00000 -0.00001 -0.00001 2.54146 R5 2.65342 -0.00001 0.00001 -0.00002 -0.00001 2.65341 R6 1.84819 -0.00001 0.00002 -0.00002 0.00000 1.84819 R7 2.55211 -0.00001 0.00001 -0.00001 -0.00001 2.55211 R8 2.54292 0.00001 -0.00000 0.00001 0.00001 2.54293 R9 2.73320 -0.00000 -0.00000 -0.00001 -0.00001 2.73319 R10 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00001 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00001 -0.00001 2.49901 R13 2.46622 0.00001 -0.00000 0.00002 0.00001 2.46623 R14 2.60532 -0.00000 0.00001 -0.00001 -0.00000 2.60532 R15 2.19817 0.00000 -0.00000 0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93690 0.00001 -0.00001 0.00002 0.00001 2.93691 R19 2.06187 -0.00000 0.00000 -0.00001 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95954 -0.00000 0.00001 -0.00002 -0.00001 2.95953 R22 2.88180 0.00001 -0.00001 0.00003 0.00003 2.88183 R23 2.89968 0.00000 -0.00001 0.00001 0.00001 2.89969 R24 2.84279 0.00000 0.00000 0.00001 0.00001 2.84280 R25 2.06615 -0.00000 0.00001 -0.00000 0.00000 2.06615 R26 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06447 R27 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06490 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00001 2.59253 R30 2.04205 0.00000 -0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 -0.00000 0.00000 -0.00000 2.77682 R32 2.70041 -0.00000 0.00000 -0.00001 -0.00001 2.70040 R33 2.65173 0.00000 0.00000 0.00001 0.00001 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61765 -0.00000 -0.00000 -0.00001 -0.00001 2.61764 R36 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00001 -0.00000 0.00001 0.00001 2.65110 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64926 0.00000 -0.00000 -0.00000 -0.00000 2.64926 R40 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 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 2.63804 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00001 0.00001 2.63955 R45 2.62034 0.00000 0.00000 0.00001 0.00001 2.62035 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 -0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 0.00000 2.62936 R49 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 -0.00000 -0.00001 -0.00001 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00001 0.00001 1.56435 A2 1.85587 0.00000 -0.00003 0.00003 -0.00000 1.85587 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11230 -0.00000 -0.00000 0.00000 -0.00000 2.11230 A5 2.25717 0.00000 0.00000 -0.00000 -0.00000 2.25717 A6 1.78784 -0.00000 -0.00000 0.00000 -0.00000 1.78783 A7 1.78491 0.00000 -0.00000 0.00000 0.00000 1.78491 A8 1.96063 -0.00000 0.00001 -0.00001 -0.00000 1.96063 A9 2.01018 0.00000 0.00000 -0.00000 0.00000 2.01018 A10 2.12151 -0.00000 0.00000 -0.00001 -0.00001 2.12151 A11 2.15147 0.00000 -0.00000 0.00001 0.00001 2.15148 A12 1.92851 -0.00000 0.00000 -0.00001 -0.00000 1.92851 A13 2.14611 0.00000 0.00000 0.00000 0.00001 2.14612 A14 2.20849 -0.00000 -0.00000 0.00000 -0.00000 2.20849 A15 1.96966 -0.00000 -0.00001 -0.00001 -0.00001 1.96965 A16 1.89700 0.00000 0.00002 0.00001 0.00002 1.89703 A17 1.85916 0.00000 -0.00001 0.00001 -0.00000 1.85916 A18 1.92889 0.00000 0.00000 0.00001 0.00001 1.92890 A19 1.91190 -0.00000 0.00000 -0.00002 -0.00001 1.91189 A20 1.89467 -0.00000 -0.00001 -0.00001 -0.00001 1.89465 A21 1.91732 -0.00000 0.00001 -0.00002 -0.00001 1.91731 A22 1.92576 0.00000 0.00001 0.00001 0.00001 1.92577 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 -0.00000 0.00001 0.00000 1.90632 A25 1.91548 0.00000 -0.00001 0.00001 0.00000 1.91548 A26 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A27 1.94745 0.00000 -0.00000 0.00001 0.00000 1.94746 A28 1.92798 0.00000 -0.00000 0.00002 0.00002 1.92800 A29 1.88427 -0.00000 -0.00001 -0.00001 -0.00002 1.88425 A30 1.91068 -0.00000 0.00001 -0.00002 -0.00001 1.91067 A31 1.90185 0.00000 0.00001 0.00000 0.00001 1.90186 A32 1.89040 0.00000 -0.00000 0.00000 -0.00000 1.89040 A33 1.92503 -0.00000 -0.00001 -0.00001 -0.00002 1.92501 A34 1.92554 0.00000 0.00001 0.00000 0.00001 1.92556 A35 1.93111 0.00000 -0.00000 0.00002 0.00002 1.93112 A36 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A37 1.89615 -0.00000 -0.00000 -0.00001 -0.00001 1.89614 A38 1.88897 -0.00000 -0.00000 0.00000 0.00000 1.88897 A39 1.98196 0.00000 -0.00001 0.00000 -0.00000 1.98196 A40 2.14395 0.00000 0.00000 0.00002 0.00002 2.14398 A41 2.15696 -0.00000 0.00000 -0.00002 -0.00002 2.15694 A42 1.92821 -0.00000 0.00001 -0.00001 0.00000 1.92821 A43 2.10542 -0.00000 -0.00002 -0.00001 -0.00003 2.10539 A44 2.24930 0.00000 0.00001 0.00002 0.00003 2.24932 A45 1.98954 0.00000 -0.00002 0.00001 -0.00001 1.98954 A46 2.08873 -0.00000 -0.00000 -0.00000 -0.00000 2.08873 A47 2.20482 -0.00000 0.00002 -0.00001 0.00001 2.20483 A48 2.11521 -0.00000 -0.00000 -0.00000 -0.00000 2.11521 A49 2.09354 0.00000 0.00001 0.00000 0.00002 2.09355 A50 2.07443 -0.00000 -0.00001 0.00000 -0.00001 2.07442 A51 2.10886 0.00000 0.00001 0.00000 0.00001 2.10887 A52 2.09875 0.00000 0.00001 -0.00000 0.00001 2.09877 A53 2.07542 -0.00000 -0.00002 0.00000 -0.00002 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 0.00000 2.09034 A55 2.09899 0.00000 -0.00000 0.00000 -0.00000 2.09899 A56 2.09382 0.00000 -0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09539 0.00000 0.00001 0.00000 0.00001 2.09540 A59 2.09365 0.00000 -0.00001 0.00000 -0.00001 2.09364 A60 2.09005 -0.00000 0.00000 0.00000 0.00001 2.09006 A61 2.09372 0.00000 -0.00000 0.00000 0.00000 2.09372 A62 2.09941 -0.00000 -0.00000 -0.00000 -0.00001 2.09941 A63 2.10900 -0.00000 0.00001 -0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00001 0.00001 0.00002 2.08310 A65 2.09107 -0.00000 -0.00002 -0.00000 -0.00002 2.09105 A66 2.10012 -0.00000 -0.00000 -0.00001 -0.00001 2.10011 A67 2.14139 0.00000 -0.00001 0.00002 0.00001 2.14140 A68 2.04160 -0.00000 0.00001 -0.00001 -0.00000 2.04160 A69 2.09504 0.00000 -0.00001 0.00001 0.00000 2.09504 A70 2.08693 -0.00000 -0.00000 -0.00001 -0.00002 2.08692 A71 2.10121 0.00000 0.00001 0.00001 0.00001 2.10123 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07635 0.00000 -0.00000 0.00001 0.00000 2.07635 A74 2.13727 -0.00000 0.00000 -0.00001 -0.00001 2.13727 A75 2.06185 0.00000 0.00000 0.00000 0.00001 2.06186 A76 2.10170 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 -0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 -0.00000 -0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 -0.00000 0.00000 0.00000 2.08134 A81 2.08304 0.00000 -0.00000 0.00001 0.00000 2.08305 A82 2.05231 -0.00000 0.00001 -0.00001 -0.00000 2.05231 A83 2.14783 0.00000 -0.00001 0.00001 -0.00000 2.14783 A84 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 A85 3.14194 -0.00000 0.00004 -0.00005 -0.00001 3.14193 D1 0.00107 -0.00000 0.00001 -0.00001 -0.00000 0.00107 D2 3.11676 -0.00000 0.00000 -0.00003 -0.00002 3.11674 D3 0.00663 0.00000 -0.00001 0.00000 -0.00001 0.00662 D4 -3.11247 0.00000 -0.00003 0.00000 -0.00002 -3.11249 D5 1.28244 -0.00000 -0.00007 0.00003 -0.00004 1.28240 D6 -0.82028 -0.00000 -0.00007 0.00003 -0.00004 -0.82032 D7 -2.91954 0.00000 -0.00008 0.00003 -0.00004 -2.91958 D8 0.00143 0.00000 0.00001 0.00007 0.00008 0.00151 D9 3.11640 0.00000 -0.00006 0.00014 0.00008 3.11648 D10 -0.00221 -0.00000 0.00002 -0.00010 -0.00007 -0.00229 D11 -3.13216 -0.00000 -0.00001 -0.00004 -0.00005 -3.13221 D12 -3.11431 -0.00000 0.00010 -0.00017 -0.00007 -3.11438 D13 0.03893 -0.00000 0.00007 -0.00012 -0.00005 0.03888 D14 -1.55396 0.00000 -0.00011 0.00001 -0.00011 -1.55407 D15 2.58311 -0.00000 -0.00012 -0.00001 -0.00013 2.58298 D16 0.54469 -0.00000 -0.00012 -0.00001 -0.00013 0.54456 D17 1.55521 0.00000 -0.00020 0.00009 -0.00011 1.55510 D18 -0.59090 -0.00000 -0.00020 0.00007 -0.00013 -0.59103 D19 -2.62933 -0.00000 -0.00020 0.00007 -0.00013 -2.62946 D20 -0.00024 -0.00000 -0.00003 -0.00003 -0.00006 -0.00030 D21 3.13368 -0.00000 0.00001 -0.00003 -0.00002 3.13366 D22 -0.00103 0.00000 0.00005 -0.00003 0.00002 -0.00101 D23 -3.13480 -0.00000 0.00001 -0.00003 -0.00002 -3.13483 D24 0.00190 0.00000 -0.00004 0.00008 0.00004 0.00193 D25 3.13133 0.00000 -0.00001 0.00002 0.00001 3.13134 D26 -0.00852 0.00000 0.00000 0.00001 0.00002 -0.00850 D27 -3.12399 0.00000 0.00000 0.00003 0.00004 -3.12395 D28 0.01395 -0.00000 -0.00001 -0.00001 -0.00003 0.01392 D29 -3.14153 -0.00000 0.00002 -0.00002 0.00001 -3.14152 D30 0.93001 -0.00000 -0.00007 -0.00001 -0.00008 0.92993 D31 3.04445 0.00000 -0.00006 -0.00000 -0.00007 3.04438 D32 -1.12456 -0.00000 -0.00007 0.00000 -0.00007 -1.12464 D33 3.05825 -0.00000 -0.00005 0.00001 -0.00005 3.05821 D34 -1.11049 0.00000 -0.00005 0.00001 -0.00004 -1.11053 D35 1.00368 0.00000 -0.00006 0.00001 -0.00004 1.00364 D36 -1.13813 -0.00000 -0.00006 -0.00000 -0.00006 -1.13819 D37 0.97631 0.00000 -0.00005 -0.00000 -0.00005 0.97626 D38 3.09048 -0.00000 -0.00006 0.00000 -0.00005 3.09043 D39 -1.05820 0.00000 -0.00001 -0.00001 -0.00002 -1.05821 D40 1.07152 -0.00000 -0.00000 -0.00002 -0.00002 1.07150 D41 3.13558 0.00000 -0.00001 -0.00001 -0.00002 3.13556 D42 3.11568 0.00000 -0.00002 0.00001 -0.00001 3.11567 D43 -1.03778 -0.00000 -0.00001 -0.00000 -0.00002 -1.03780 D44 1.02628 0.00000 -0.00002 0.00000 -0.00002 1.02626 D45 1.00821 -0.00000 -0.00000 -0.00001 -0.00001 1.00820 D46 3.13793 -0.00000 0.00000 -0.00002 -0.00002 3.13791 D47 -1.08119 -0.00000 -0.00001 -0.00001 -0.00002 -1.08121 D48 -0.01078 0.00000 -0.00004 0.00001 -0.00003 -0.01081 D49 -3.13941 -0.00000 -0.00002 -0.00002 -0.00004 -3.13946 D50 2.07160 -0.00000 -0.00003 -0.00001 -0.00004 2.07156 D51 -1.05703 -0.00000 -0.00001 -0.00004 -0.00005 -1.05708 D52 -2.10959 -0.00000 -0.00004 0.00000 -0.00004 -2.10963 D53 1.04496 -0.00000 -0.00002 -0.00003 -0.00005 1.04491 D54 1.00845 0.00000 -0.00004 -0.00001 -0.00005 1.00840 D55 3.10332 0.00000 -0.00003 -0.00002 -0.00006 3.10326 D56 -1.09002 0.00000 -0.00003 -0.00001 -0.00004 -1.09006 D57 -1.13121 -0.00000 -0.00004 -0.00002 -0.00006 -1.13128 D58 0.96366 -0.00000 -0.00004 -0.00004 -0.00007 0.96359 D59 3.05350 -0.00000 -0.00003 -0.00002 -0.00005 3.05345 D60 3.08744 0.00000 -0.00005 -0.00001 -0.00006 3.08737 D61 -1.10088 -0.00000 -0.00004 -0.00002 -0.00007 -1.10094 D62 0.98897 0.00000 -0.00004 -0.00001 -0.00005 0.98892 D63 2.36281 0.00000 0.00006 0.00000 0.00007 2.36287 D64 -0.80729 0.00000 0.00006 -0.00002 0.00004 -0.80724 D65 -1.76916 0.00000 0.00006 0.00001 0.00007 -1.76909 D66 1.34393 0.00000 0.00006 -0.00001 0.00005 1.34398 D67 0.30249 -0.00000 0.00008 -0.00000 0.00008 0.30257 D68 -2.86760 -0.00000 0.00007 -0.00002 0.00006 -2.86754 D69 -0.01287 -0.00000 0.00002 0.00001 0.00003 -0.01284 D70 -3.13949 -0.00000 -0.00002 0.00001 -0.00001 -3.13950 D71 3.10386 0.00000 0.00003 0.00000 0.00004 3.10390 D72 -0.02276 0.00000 -0.00001 0.00001 0.00000 -0.02276 D73 2.86867 0.00000 0.00041 0.00004 0.00046 2.86913 D74 -0.27398 0.00000 0.00041 0.00004 0.00046 -0.27353 D75 -0.28866 0.00000 0.00045 0.00004 0.00049 -0.28817 D76 2.85187 0.00000 0.00045 0.00004 0.00049 2.85236 D77 3.13059 -0.00000 0.00003 -0.00001 0.00003 3.13062 D78 -0.02957 0.00000 0.00005 -0.00001 0.00004 -0.02953 D79 -0.00995 -0.00000 0.00003 -0.00000 0.00003 -0.00992 D80 3.11307 0.00000 0.00005 -0.00000 0.00004 3.11311 D81 -3.13374 0.00000 -0.00003 0.00001 -0.00002 -3.13376 D82 -0.00093 0.00000 -0.00004 0.00001 -0.00003 -0.00096 D83 0.00681 -0.00000 -0.00003 0.00000 -0.00002 0.00679 D84 3.13963 -0.00000 -0.00004 0.00001 -0.00003 3.13960 D85 0.00631 -0.00000 -0.00001 0.00000 -0.00001 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11695 -0.00000 -0.00003 -0.00000 -0.00003 -3.11698 D88 0.01524 -0.00000 -0.00002 0.00000 -0.00001 0.01522 D89 3.13865 0.00000 -0.00001 0.00001 0.00000 3.13865 D90 0.00056 0.00000 -0.00001 0.00000 -0.00001 0.00056 D91 0.00644 0.00000 -0.00002 0.00001 -0.00001 0.00642 D92 -3.13165 -0.00000 -0.00002 0.00000 -0.00002 -3.13167 D93 3.14145 -0.00000 0.00001 -0.00001 0.00000 3.14145 D94 0.00367 -0.00000 0.00001 -0.00001 -0.00000 0.00366 D95 -0.00365 -0.00000 0.00001 -0.00001 0.00001 -0.00364 D96 -3.14144 -0.00000 0.00001 -0.00000 0.00001 -3.14143 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13288 0.00000 0.00001 -0.00000 0.00001 -3.13286 D99 3.13767 0.00000 0.00001 -0.00000 0.00001 3.13768 D100 0.00490 0.00000 0.00002 -0.00000 0.00002 0.00491 D101 -3.12903 -0.00000 0.00001 -0.00001 0.00000 -3.12902 D102 0.01331 -0.00000 0.00002 -0.00003 -0.00001 0.01330 D103 0.00033 0.00000 -0.00000 0.00002 0.00001 0.00034 D104 -3.14052 0.00000 -0.00000 0.00000 -0.00000 -3.14052 D105 -0.00975 0.00000 -0.00003 0.00002 -0.00001 -0.00976 D106 3.12954 0.00000 -0.00001 0.00001 -0.00001 3.12953 D107 -3.13879 -0.00000 -0.00001 -0.00001 -0.00002 -3.13881 D108 0.00050 -0.00000 0.00000 -0.00002 -0.00002 0.00048 D109 3.14073 -0.00000 0.00001 -0.00001 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 0.00000 -0.00094 D111 -0.00161 0.00000 0.00000 0.00001 0.00001 -0.00160 D112 3.13990 0.00000 0.00000 0.00001 0.00002 3.13992 D113 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D115 0.00069 -0.00000 0.00000 -0.00001 -0.00001 0.00068 D116 -3.14091 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D117 0.00014 0.00000 -0.00000 0.00001 0.00000 0.00014 D118 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14081 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00078 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00001 -0.00001 0.00001 3.13860 D122 -0.00074 0.00000 -0.00000 0.00001 0.00001 -0.00073 D123 -0.00363 0.00000 0.00001 -0.00000 0.00001 -0.00362 D124 3.14023 0.00000 -0.00001 0.00001 0.00001 3.14023 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001911 0.000006 NO RMS Displacement 0.000310 0.000004 NO Predicted change in Energy=-4.198828D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965603 7.979343 6.699317 2 9 0 -1.992953 10.817310 2.790038 3 9 0 2.391747 9.344835 -0.041110 4 8 0 1.083703 8.428031 4.480900 5 7 0 1.110843 11.214685 5.090634 6 7 0 2.126042 10.941176 5.938252 7 7 0 2.680622 12.651870 4.565254 8 7 0 -0.489437 7.380074 6.492306 9 7 0 3.766492 4.199996 11.972161 10 6 0 3.039863 11.827829 5.583376 11 6 0 1.459007 12.232222 4.281806 12 6 0 -0.109650 10.438963 5.114345 13 6 0 -0.053175 9.196262 4.182745 14 6 0 -1.352632 8.344604 4.379765 15 6 0 -1.370030 7.119560 3.455912 16 6 0 -1.475457 7.895686 5.810302 17 6 0 -2.183738 7.277490 8.054306 18 6 0 -0.864115 7.030274 7.772152 19 6 0 2.981270 4.681946 11.262069 20 6 0 0.123580 6.433546 8.681873 21 6 0 -0.110567 6.362870 10.063631 22 6 0 0.820087 5.787076 10.912812 23 6 0 2.016358 5.273698 10.389835 24 6 0 2.265873 5.345547 9.012163 25 6 0 1.325397 5.920747 8.171846 26 6 0 0.072034 9.645877 2.730924 27 6 0 1.188578 9.284575 1.974901 28 6 0 1.303378 9.709198 0.659890 29 6 0 0.339673 10.492981 0.044336 30 6 0 -0.778878 10.860520 0.785781 31 6 0 -0.891572 10.436132 2.100065 32 1 0 3.997686 11.884798 6.083321 33 1 0 0.800478 12.632997 3.523915 34 1 0 0.897956 7.980061 5.330221 35 1 0 -2.210891 8.979663 4.144122 36 1 0 -2.733927 7.069778 8.960870 37 1 0 -1.020637 6.776273 10.485662 38 1 0 0.630936 5.739889 11.979789 39 1 0 3.190788 4.948469 8.607678 40 1 0 1.513829 5.969474 7.105267 41 1 0 1.961087 8.671670 2.422033 42 1 0 0.462874 10.805925 -0.986345 43 1 0 -1.565299 11.471840 0.357051 44 1 0 -0.941754 11.087717 4.836494 45 1 0 -0.251527 10.115104 6.146755 46 1 0 -0.490445 6.497010 3.635493 47 1 0 -2.265514 6.519784 3.637500 48 1 0 -1.371740 7.427633 2.407540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927734 0.000000 3 F 8.717747 5.423023 0.000000 4 O 4.638919 4.246585 4.795840 0.000000 5 N 5.447266 3.883838 5.609978 2.852710 0.000000 6 N 5.939404 5.185819 6.194487 3.086461 1.350516 7 N 7.633255 5.325345 5.677898 4.516424 2.192198 8 N 2.556046 5.270858 7.405878 2.760206 4.385182 9 N 9.349195 12.699269 13.140699 9.010695 10.179084 10 C 7.219542 5.844067 6.182245 4.074389 2.083233 11 C 6.596098 4.017882 5.281534 3.827840 1.345661 12 C 4.088805 3.015357 5.833766 2.422642 1.446344 13 C 4.036863 2.886203 4.882691 1.404125 2.500646 14 C 2.848757 3.008574 5.879198 2.439860 3.848559 15 C 3.715475 3.808513 5.597498 2.963697 5.059357 16 C 1.737205 4.233874 7.162005 2.932576 4.268797 17 C 1.714616 6.346593 9.526003 4.976861 5.927826 18 C 2.543218 6.359039 8.775243 4.071862 5.347925 19 C 8.188823 11.582784 12.241402 7.976100 9.179422 20 C 3.982846 7.642697 9.471568 4.748471 6.060608 21 C 4.699236 8.734447 10.828642 6.071084 7.054265 22 C 6.073798 9.959714 11.623948 6.957990 7.965001 23 C 6.764641 10.225611 11.203556 6.762778 8.012291 24 C 6.297180 9.316256 9.898075 5.606387 7.152570 25 C 4.981851 7.996976 8.961814 4.468553 6.129084 26 C 5.268085 2.374852 3.627102 2.359881 3.018032 27 C 6.425026 3.624343 2.348520 2.650415 3.665946 28 C 7.595477 4.078142 1.344883 4.036058 4.683487 29 C 7.844234 3.617350 2.352987 4.949819 5.155646 30 C 6.932016 2.343692 3.610252 4.800012 4.714683 31 C 5.611643 1.354400 4.068875 3.688164 3.682297 32 H 8.007460 6.919031 6.821957 4.796695 3.125434 33 H 6.776654 3.411532 5.104267 4.321779 2.136011 34 H 4.098965 4.781199 5.739792 0.978021 3.250464 35 H 2.845919 2.293030 6.231677 3.357390 4.114016 36 H 2.448592 7.257562 10.605850 6.040636 6.851367 37 H 4.423423 8.746313 11.360229 6.573714 7.304042 38 H 6.770054 10.822039 12.672730 7.979000 8.812727 39 H 7.122442 9.754968 9.734887 5.794605 7.480724 40 H 4.926427 7.377007 7.952012 3.621714 5.633239 41 H 6.561003 4.513716 2.589534 2.251244 3.783024 42 H 8.877692 4.504696 2.597847 5.994212 6.125081 43 H 7.374465 2.555529 4.510089 5.769586 5.443774 44 H 4.150670 2.316489 6.159617 3.361972 2.072164 45 H 3.497571 3.846194 6.772730 2.721052 2.044632 46 H 4.208412 4.651593 5.471247 2.630874 5.190184 47 H 3.463403 4.388760 6.572911 3.945882 5.962674 48 H 4.611305 3.467293 4.882150 3.365831 5.263456 6 7 8 9 10 6 N 0.000000 7 N 2.262556 0.000000 8 N 4.452994 6.446289 0.000000 9 N 9.194707 11.290508 7.632473 0.000000 10 C 1.321802 1.358186 5.750186 9.976393 0.000000 11 C 2.203531 1.322418 5.676802 11.357055 2.087276 12 C 2.435028 3.603342 3.376361 10.048822 3.473957 13 C 3.297805 4.422803 2.970343 10.011370 4.295789 14 C 4.612184 5.903735 2.477550 10.051253 5.733720 15 C 5.743629 6.945853 3.172223 10.365047 6.792721 16 C 4.718281 6.437734 1.305074 8.894080 5.991775 17 C 6.039411 8.044839 2.306734 7.760528 7.355072 18 C 5.253512 7.379140 1.378677 6.862439 6.561123 19 C 8.261501 10.414289 6.486628 1.163220 9.127685 20 C 5.644115 7.883690 2.462906 5.393103 6.870494 21 C 6.556070 8.807634 3.732641 4.832401 7.737162 22 C 7.281244 9.533021 4.877845 3.510320 8.355896 23 C 7.207560 9.423609 5.089849 2.592212 8.191840 24 C 6.385886 8.563257 4.252142 3.510802 7.373983 25 C 5.552898 7.755782 2.871256 4.833459 6.673319 26 C 4.022898 4.382407 4.426862 11.344915 4.658907 27 C 4.396740 4.502755 5.181680 11.508423 4.787118 28 C 5.482304 5.080157 6.531162 12.821299 5.634243 29 C 6.174969 5.529877 7.207908 13.914660 6.305062 30 C 5.915491 5.427844 6.690419 13.789781 6.207688 31 C 4.908436 4.873112 5.365909 12.571604 5.433825 32 H 2.101075 2.151182 6.371348 9.684424 1.081949 33 H 3.232399 2.149345 6.169961 12.299821 3.147144 34 H 3.262836 5.058544 1.906642 8.162889 4.411029 35 H 5.086790 6.131016 3.322056 10.947718 6.144422 36 H 6.909648 8.933002 3.350795 7.717446 8.208725 37 H 6.922928 9.125414 4.073529 5.635911 8.126395 38 H 8.111035 10.341761 5.835916 3.493285 9.153144 39 H 6.646206 8.714577 4.891989 3.494480 7.516301 40 H 5.143398 7.243445 2.525587 5.647318 6.242216 41 H 4.188278 4.577458 4.923456 10.698613 4.595562 42 H 7.122813 6.256690 8.280916 14.915598 7.130666 43 H 6.712483 6.093381 7.452610 14.704371 6.974864 44 H 3.262931 3.954965 4.085697 10.978435 4.118115 45 H 2.525609 4.187341 2.767019 9.223250 3.752875 46 H 5.647948 6.985873 2.990181 9.638352 6.683933 47 H 6.642886 7.932683 3.470514 10.546710 7.752987 48 H 6.086493 6.954856 4.179238 11.327005 6.993562 11 12 13 14 15 11 C 0.000000 12 C 2.523804 0.000000 13 C 3.393164 1.554148 0.000000 14 C 4.798800 2.543806 1.566118 0.000000 15 C 5.901259 3.918851 2.564192 1.534450 0.000000 16 C 5.454624 2.969519 2.522564 1.504344 2.481257 17 C 7.214618 4.789585 4.817673 3.915575 4.672503 18 C 6.681293 4.387747 4.270009 3.670750 4.346705 19 C 10.394615 8.971708 8.927695 8.919859 9.263469 20 C 7.400581 5.368893 5.282612 4.933505 5.478334 21 C 8.387035 6.411706 6.528111 6.146246 6.769105 22 C 9.269216 7.491775 7.594665 7.344547 7.885270 23 C 9.275759 7.683142 7.628725 7.543308 7.934363 24 C 8.393664 6.839516 6.597672 6.599018 6.873052 25 C 7.415185 5.641095 5.342507 5.237060 5.562599 26 C 3.319354 2.518470 1.524997 2.538042 2.997904 27 C 3.752808 3.588052 2.534625 3.622797 3.664308 28 C 4.416803 4.729839 3.809704 4.770112 4.655220 29 C 4.715296 5.090168 4.354566 5.125950 5.093320 30 C 4.371714 4.400232 3.851722 4.424448 4.633988 31 C 3.675752 3.114048 2.564711 3.127954 3.614815 32 H 3.132259 4.460892 5.220143 6.637844 7.643503 33 H 1.081055 2.858598 3.601934 4.874287 5.925682 34 H 4.415294 2.666097 1.923668 2.470102 3.065495 35 H 4.905737 2.736074 2.168904 1.093360 2.154219 36 H 8.131738 5.747520 5.876976 4.951736 5.671618 37 H 8.625766 6.564772 6.820490 6.312833 7.046793 38 H 10.104208 8.352490 8.556192 8.275231 8.863624 39 H 8.646692 7.296697 6.938809 7.074719 7.214942 40 H 6.870003 5.155171 4.626964 4.613697 4.791360 41 H 4.048255 3.828815 2.726272 3.862696 3.817630 42 H 5.547974 6.138474 5.438457 6.176511 6.056606 43 H 5.012815 5.081102 4.701140 5.099712 5.346346 44 H 2.716841 1.091091 2.189649 2.811066 4.223233 45 H 3.299417 1.091276 2.177372 2.733012 4.179110 46 H 6.091858 4.227411 2.788664 2.170463 1.092469 47 H 6.849754 4.710497 3.515006 2.171239 1.092976 48 H 5.883033 4.241199 2.831610 2.175056 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432978 0.000000 18 C 2.229693 1.371907 0.000000 19 C 7.740303 6.610892 5.699224 0.000000 20 C 3.597316 2.535704 1.469427 4.229883 0.000000 21 C 4.722632 3.028523 2.502826 3.717689 1.403238 22 C 5.979244 4.406285 3.774364 2.452347 2.424900 23 C 6.327694 5.206792 4.270240 1.428992 2.800892 24 C 5.545509 4.944586 3.764673 2.452394 2.425336 25 C 4.161977 3.764119 2.486920 3.718336 1.402660 26 C 3.865290 6.247893 5.756018 10.290029 6.762804 27 C 4.872001 7.236026 6.550080 10.519004 7.365192 28 C 6.126785 8.529394 7.903097 11.853049 8.744943 29 C 6.579287 8.992587 8.553280 12.906731 9.546348 30 C 5.875481 8.224548 7.967900 12.730519 9.097296 31 C 4.534385 6.862922 6.616131 11.491383 7.769904 32 H 6.778115 7.957516 7.075003 8.929368 7.174770 33 H 5.731454 7.623086 7.225572 11.307258 8.092954 34 H 2.422950 4.172659 3.157534 7.099618 3.771596 35 H 2.119441 4.264701 4.333189 9.802759 5.702951 36 H 3.491697 1.080607 2.216034 6.607627 2.940744 37 H 4.828968 2.741443 2.729862 4.583042 2.163412 38 H 6.866361 5.069124 4.648062 2.675525 3.408053 39 H 6.187506 5.883543 4.634032 2.675953 3.408625 40 H 3.784581 4.035292 2.687872 4.592398 2.152636 41 H 4.887981 7.130625 6.268950 9.752175 6.897190 42 H 7.643365 10.059214 9.629523 13.923688 10.616367 43 H 6.521879 8.787650 8.671961 13.626936 9.876203 44 H 3.379676 5.139521 5.008689 9.884940 6.130513 45 H 2.556760 3.927371 3.540248 8.132442 4.485688 46 H 2.767008 4.796071 4.187595 8.573910 5.083995 47 H 2.690421 4.482074 4.395437 9.436124 5.582195 48 H 3.436367 5.706825 5.403207 10.241591 6.526212 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411746 1.402900 0.000000 24 C 2.790699 2.428521 1.401927 0.000000 25 C 2.415848 2.790360 2.411550 1.386176 0.000000 26 C 8.036173 9.077071 9.030795 7.922104 6.712015 27 C 8.697799 9.604923 9.358604 8.136312 7.052388 28 C 10.081047 10.988131 10.716987 9.472503 8.413223 29 C 10.846512 11.853275 11.708183 10.517997 9.377281 30 C 10.332183 11.439112 11.457040 10.361409 9.131445 31 C 8.978854 10.109798 10.189556 9.146617 7.884806 32 H 7.950617 8.402579 8.135009 7.371505 6.860974 33 H 9.105624 10.072875 10.137973 9.239868 8.181265 34 H 5.102705 5.998380 5.845931 4.729541 3.535295 35 H 6.804378 8.074318 8.403139 7.546260 6.171293 36 H 2.932204 4.252813 5.275704 5.289008 4.291963 37 H 1.085007 2.132894 3.389729 3.875478 3.404343 38 H 2.146996 1.084640 2.159788 3.411060 3.874973 39 H 3.875471 3.411324 2.158967 1.084779 2.148245 40 H 3.397845 3.874526 3.394853 2.142688 1.084192 41 H 8.247202 9.039696 8.662283 7.388221 6.405625 42 H 11.923571 12.919226 12.745051 11.534154 10.415439 43 H 11.065059 12.224186 12.324853 11.274765 10.012082 44 H 7.094929 8.253637 8.566962 7.790867 6.554550 45 H 5.425961 6.526522 6.825411 6.107089 4.917348 46 H 6.440750 7.428383 7.307646 6.150751 4.920148 47 H 6.779645 7.936496 8.092044 7.127363 5.814961 48 H 7.831987 8.935054 8.935081 7.822299 6.540067 26 27 28 29 30 26 C 0.000000 27 C 1.395987 0.000000 28 C 2.410269 1.386628 0.000000 29 C 2.829660 2.430631 1.386344 0.000000 30 C 2.446015 2.787202 2.382684 1.391397 0.000000 31 C 1.396790 2.380918 2.724031 2.396919 1.385694 32 H 5.626906 5.615280 6.434760 7.196357 7.206153 33 H 3.175272 3.709716 4.123608 4.110897 3.624006 34 H 3.195847 3.611702 4.996626 5.879374 5.635668 35 H 2.766354 4.044116 5.002217 5.060016 4.106913 36 H 7.302187 8.312348 9.600658 10.033440 9.220847 37 H 8.340534 9.143591 10.514223 11.166273 10.527450 38 H 10.055378 10.628902 12.014479 12.850361 12.390087 39 H 8.144231 8.173395 9.454850 10.592512 10.577933 40 H 5.893181 6.116889 7.454710 8.467438 8.313527 41 H 2.147793 1.082751 2.148067 3.405818 3.869857 42 H 3.913637 3.407364 2.149267 1.084165 2.164569 43 H 3.413250 3.871099 3.380522 2.164458 1.084426 44 H 2.745923 3.997293 4.938112 4.996053 4.060347 45 H 3.463057 4.490885 5.717357 6.142624 5.438178 46 H 3.324152 3.653382 4.731824 5.436294 5.219604 47 H 4.007302 4.726421 5.636977 5.956856 5.402257 48 H 2.666395 3.192278 3.926331 4.232024 3.842694 31 32 33 34 35 31 C 0.000000 32 H 6.470687 0.000000 33 H 3.117145 4.163231 0.000000 34 H 4.434930 5.042068 4.992199 0.000000 35 H 2.835502 7.123674 4.774919 3.474330 0.000000 36 H 7.861123 8.762381 8.544115 5.215439 5.207907 37 H 9.150380 8.406021 9.278124 5.631045 6.818120 38 H 11.044531 9.157688 10.910797 7.021853 8.942583 39 H 9.440822 7.425370 9.518938 5.018899 8.084058 40 H 7.126642 6.496536 7.598519 2.751826 5.630556 41 H 3.369666 5.279863 4.272384 3.172717 4.523920 42 H 3.390752 7.977408 4.877972 6.933528 6.066790 43 H 2.136516 7.994217 4.119978 6.556873 4.579263 44 H 2.813383 5.156353 2.673224 3.644973 2.556165 45 H 4.109551 4.603439 3.784942 2.558602 3.023057 46 H 4.246778 7.427209 6.271304 2.645600 3.063038 47 H 4.425969 8.601923 6.839925 3.873662 2.512101 48 H 3.062053 7.887231 5.749838 3.741492 2.475618 36 37 38 39 40 36 H 0.000000 37 H 2.312249 0.000000 38 H 4.712195 2.456462 0.000000 39 H 6.302931 4.960221 4.307008 0.000000 40 H 4.764176 4.301339 4.959151 2.472222 0.000000 41 H 8.207656 8.803711 10.085403 7.323701 5.425365 42 H 11.096189 12.249320 13.921695 11.567047 9.485249 43 H 9.734965 11.177378 13.144077 11.543292 9.235556 44 H 6.030439 7.106889 9.060866 8.306028 6.113398 45 H 4.832759 5.528601 7.344762 6.678307 4.606677 46 H 5.806972 6.876329 8.453284 6.377466 4.041626 47 H 5.372167 6.965115 8.865182 7.546054 5.158651 48 H 6.702966 8.111941 9.924069 8.087313 5.702751 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953838 2.522229 0.000000 44 H 4.482566 5.996485 4.538917 0.000000 45 H 4.566477 7.201994 6.089943 1.771772 0.000000 46 H 3.494516 6.390379 6.054125 4.766621 4.410682 47 H 4.896134 6.869865 5.981180 4.904686 4.824814 48 H 3.557468 5.128072 4.538456 4.413719 4.739103 46 47 48 46 H 0.000000 47 H 1.775216 0.000000 48 H 1.774996 1.770825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293247 0.0722084 0.0655524 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1700496403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000310 -0.000069 0.000118 Rot= 1.000000 0.000003 -0.000005 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 5 cycles NFock= 5 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 0.000002613 0.000002636 -0.000001515 2 9 -0.000001414 0.000002634 0.000002037 3 9 -0.000002776 0.000000768 0.000001985 4 8 -0.000005738 -0.000000616 0.000009698 5 7 0.000007001 -0.000009129 -0.000002785 6 7 -0.000006342 0.000003138 0.000002605 7 7 0.000000784 -0.000003459 0.000000755 8 7 0.000004621 -0.000003261 0.000004004 9 7 0.000001334 -0.000003359 0.000000507 10 6 0.000003894 0.000000608 -0.000003173 11 6 -0.000000472 0.000008262 0.000002417 12 6 -0.000000991 0.000005382 0.000002969 13 6 -0.000000880 -0.000010085 0.000002687 14 6 0.000003731 0.000007550 0.000000549 15 6 -0.000002045 -0.000000263 -0.000001264 16 6 -0.000005980 -0.000001084 -0.000000252 17 6 0.000000359 -0.000004379 0.000004890 18 6 -0.000000984 0.000004857 -0.000006993 19 6 -0.000004011 0.000000578 -0.000003947 20 6 -0.000000522 -0.000000569 -0.000000289 21 6 0.000000954 -0.000001790 0.000003374 22 6 -0.000003769 0.000000501 0.000000490 23 6 0.000003497 -0.000002922 -0.000001884 24 6 0.000000460 -0.000001900 0.000000372 25 6 -0.000000508 -0.000000697 -0.000001509 26 6 -0.000000219 0.000001843 -0.000001544 27 6 -0.000001913 0.000000610 0.000000835 28 6 0.000004256 -0.000000434 -0.000004490 29 6 -0.000001581 0.000001125 0.000001872 30 6 -0.000000651 0.000001459 0.000000752 31 6 0.000003830 -0.000002086 -0.000001042 32 1 0.000000760 -0.000001995 0.000000404 33 1 0.000001358 -0.000000610 0.000000438 34 1 0.000001737 0.000004459 -0.000011723 35 1 0.000000438 -0.000000004 0.000000088 36 1 -0.000001135 0.000001224 -0.000000320 37 1 0.000000304 -0.000000432 -0.000000405 38 1 -0.000000049 -0.000001015 -0.000000595 39 1 -0.000000669 -0.000001225 -0.000001533 40 1 -0.000000332 -0.000000382 -0.000000400 41 1 -0.000000094 -0.000000004 -0.000000077 42 1 -0.000000032 0.000001191 0.000000002 43 1 0.000000445 0.000001349 0.000000841 44 1 0.000001199 0.000000283 0.000001601 45 1 0.000000757 -0.000001019 -0.000000767 46 1 -0.000000391 0.000000049 0.000000138 47 1 -0.000000307 0.000001626 0.000000463 48 1 -0.000000526 0.000000587 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011723 RMS 0.000002986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012509 RMS 0.000001354 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= -4.06D-09 DEPred=-4.20D-09 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.08D-03 DXMaxT set to 7.59D-02 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00240 0.00311 0.00376 0.00679 Eigenvalues --- 0.00858 0.00960 0.01310 0.01499 0.01623 Eigenvalues --- 0.01794 0.01888 0.02043 0.02067 0.02091 Eigenvalues --- 0.02128 0.02138 0.02173 0.02173 0.02184 Eigenvalues --- 0.02192 0.02202 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02258 0.02273 0.02432 Eigenvalues --- 0.02479 0.02492 0.03068 0.03623 0.04523 Eigenvalues --- 0.04603 0.04891 0.05198 0.05448 0.05542 Eigenvalues --- 0.05604 0.05941 0.06251 0.06550 0.06954 Eigenvalues --- 0.07355 0.08433 0.08532 0.09629 0.12656 Eigenvalues --- 0.14944 0.15662 0.15733 0.15946 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16031 0.16059 0.16166 0.16812 0.18454 Eigenvalues --- 0.18972 0.19528 0.20638 0.22027 0.22278 Eigenvalues --- 0.22683 0.22906 0.23249 0.23460 0.23827 Eigenvalues --- 0.24022 0.24594 0.24828 0.24972 0.25013 Eigenvalues --- 0.25064 0.25152 0.25741 0.25788 0.27153 Eigenvalues --- 0.27781 0.28838 0.29273 0.29476 0.30723 Eigenvalues --- 0.31242 0.33292 0.34069 0.34464 0.34534 Eigenvalues --- 0.34575 0.34697 0.34784 0.34915 0.35326 Eigenvalues --- 0.35415 0.35449 0.35476 0.35486 0.35494 Eigenvalues --- 0.35670 0.35859 0.35944 0.36081 0.36345 Eigenvalues --- 0.39703 0.40077 0.41058 0.41638 0.42337 Eigenvalues --- 0.42940 0.43689 0.45374 0.46206 0.46562 Eigenvalues --- 0.46698 0.46780 0.46948 0.47567 0.47657 Eigenvalues --- 0.47779 0.48023 0.49646 0.51275 0.52165 Eigenvalues --- 0.52951 0.54023 0.55298 0.57100 0.59305 Eigenvalues --- 0.63004 0.67226 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.52461492D-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: 1.28604 -0.28604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28284 -0.00000 -0.00001 -0.00001 -0.00001 3.28283 R2 3.24015 0.00000 -0.00000 0.00000 -0.00000 3.24015 R3 2.55945 0.00000 0.00000 0.00000 0.00001 2.55945 R4 2.54146 -0.00000 -0.00000 -0.00000 -0.00001 2.54145 R5 2.65341 -0.00001 -0.00000 -0.00001 -0.00001 2.65340 R6 1.84819 -0.00001 0.00000 -0.00002 -0.00002 1.84817 R7 2.55211 -0.00000 -0.00000 -0.00001 -0.00001 2.55210 R8 2.54293 0.00000 0.00000 0.00000 0.00001 2.54294 R9 2.73319 0.00000 -0.00000 -0.00000 -0.00000 2.73319 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 -0.00000 -0.00000 -0.00000 2.49900 R13 2.46623 0.00000 0.00000 0.00000 0.00001 2.46624 R14 2.60532 -0.00000 -0.00000 -0.00000 -0.00000 2.60532 R15 2.19817 0.00000 -0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 -0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93691 0.00000 0.00000 0.00001 0.00001 2.93693 R19 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 0.00000 2.06221 R21 2.95953 -0.00000 -0.00000 -0.00002 -0.00002 2.95951 R22 2.88183 0.00000 0.00001 0.00000 0.00001 2.88184 R23 2.89969 0.00000 0.00000 0.00000 0.00001 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 -0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 -0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 -0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00001 2.65174 R34 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61764 -0.00000 -0.00000 -0.00000 -0.00001 2.61763 R36 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R37 2.65110 0.00000 0.00000 0.00000 0.00001 2.65110 R38 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R40 2.61949 0.00000 -0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61981 0.00000 -0.00000 0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00001 1.56435 A2 1.85587 0.00000 -0.00000 0.00001 0.00000 1.85588 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11230 -0.00000 -0.00000 0.00000 0.00000 2.11230 A5 2.25717 0.00000 -0.00000 0.00000 -0.00000 2.25717 A6 1.78783 0.00000 -0.00000 -0.00000 -0.00000 1.78783 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96063 -0.00000 -0.00000 -0.00001 -0.00001 1.96062 A9 2.01018 -0.00000 0.00000 0.00000 0.00000 2.01018 A10 2.12151 -0.00000 -0.00000 -0.00000 -0.00001 2.12150 A11 2.15148 0.00000 0.00000 0.00000 0.00001 2.15148 A12 1.92851 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20849 0.00000 -0.00000 0.00000 0.00000 2.20849 A15 1.96965 0.00000 -0.00000 0.00001 0.00000 1.96965 A16 1.89703 -0.00000 0.00001 -0.00001 0.00000 1.89703 A17 1.85916 0.00000 -0.00000 0.00000 0.00000 1.85917 A18 1.92890 0.00000 0.00000 0.00000 0.00001 1.92891 A19 1.91189 -0.00000 -0.00000 -0.00001 -0.00001 1.91188 A20 1.89465 0.00000 -0.00000 0.00000 -0.00000 1.89465 A21 1.91731 0.00000 -0.00000 0.00000 -0.00000 1.91731 A22 1.92577 0.00000 0.00000 0.00000 0.00001 1.92578 A23 1.87233 -0.00000 -0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91548 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92647 -0.00000 -0.00000 -0.00001 -0.00001 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00001 1.94746 A28 1.92800 0.00000 0.00001 0.00001 0.00002 1.92801 A29 1.88425 -0.00000 -0.00001 -0.00000 -0.00001 1.88424 A30 1.91067 -0.00000 -0.00000 -0.00001 -0.00002 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 -0.00000 0.00001 0.00001 1.89040 A33 1.92501 -0.00000 -0.00001 -0.00000 -0.00001 1.92500 A34 1.92556 -0.00000 0.00000 -0.00001 -0.00000 1.92555 A35 1.93112 0.00000 0.00000 0.00001 0.00001 1.93113 A36 1.89614 0.00000 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2.09034 A55 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A56 2.09381 0.00000 -0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 -0.00000 -0.00000 -0.00000 2.09364 A60 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09941 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 -0.00000 0.00000 2.08311 A65 2.09105 -0.00000 -0.00001 0.00000 -0.00000 2.09104 A66 2.10011 0.00000 -0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 0.00000 2.14140 A68 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08691 A71 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A72 2.06957 -0.00000 0.00000 -0.00000 0.00000 2.06957 A73 2.07635 0.00000 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Maximum Force 0.000013 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000827 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-1.512664D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965534 7.979522 6.699402 2 9 0 -1.992929 10.817316 2.790011 3 9 0 2.391720 9.344685 -0.041138 4 8 0 1.083738 8.428101 4.480937 5 7 0 1.110844 11.214787 5.090567 6 7 0 2.126029 10.941376 5.938226 7 7 0 2.680570 12.652010 4.565137 8 7 0 -0.489413 7.380092 6.492346 9 7 0 3.766398 4.199711 11.972114 10 6 0 3.039835 11.828024 5.583292 11 6 0 1.458955 12.232341 4.281731 12 6 0 -0.109631 10.439042 5.114323 13 6 0 -0.053146 9.196304 4.182762 14 6 0 -1.352589 8.344651 4.379811 15 6 0 -1.369991 7.119575 3.455997 16 6 0 -1.475420 7.895755 5.810357 17 6 0 -2.183697 7.277615 8.054379 18 6 0 -0.864092 7.030326 7.772200 19 6 0 2.981204 4.681734 11.262040 20 6 0 0.123582 6.433535 8.681903 21 6 0 -0.110646 6.362653 10.063640 22 6 0 0.819985 5.786799 10.912799 23 6 0 2.016321 5.273556 10.389826 24 6 0 2.265915 5.345607 9.012181 25 6 0 1.325459 5.920870 8.171883 26 6 0 0.072051 9.645865 2.730917 27 6 0 1.188579 9.284522 1.974892 28 6 0 1.303366 9.709085 0.659858 29 6 0 0.339657 10.492852 0.044288 30 6 0 -0.778883 10.860427 0.785735 31 6 0 -0.891561 10.436093 2.100036 32 1 0 3.997656 11.885034 6.083235 33 1 0 0.800418 12.633061 3.523818 34 1 0 0.897980 7.980110 5.330233 35 1 0 -2.210845 8.979705 4.144146 36 1 0 -2.733895 7.069962 8.960951 37 1 0 -1.020770 6.775935 10.485673 38 1 0 0.630768 5.739452 11.979757 39 1 0 3.190876 4.948637 8.607695 40 1 0 1.513959 5.969749 7.105323 41 1 0 1.961091 8.671636 2.422045 42 1 0 0.462846 10.805754 -0.986406 43 1 0 -1.565306 11.471736 0.356990 44 1 0 -0.941754 11.087770 4.836473 45 1 0 -0.251481 10.115201 6.146742 46 1 0 -0.490403 6.497034 3.635603 47 1 0 -2.265471 6.519803 3.637614 48 1 0 -1.371702 7.427603 2.407611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927715 0.000000 3 F 8.717724 5.423024 0.000000 4 O 4.638902 4.246582 4.795842 0.000000 5 N 5.447214 3.883806 5.610020 2.852718 0.000000 6 N 5.939358 5.185795 6.194579 3.086521 1.350511 7 N 7.633198 5.325295 5.677993 4.516455 2.192197 8 N 2.556045 5.270897 7.405873 2.760234 4.385281 9 N 9.349191 12.699353 13.140727 9.010754 10.179339 10 C 7.219496 5.844029 6.182332 4.074430 2.083230 11 C 6.596036 4.017839 5.281647 3.827886 1.345665 12 C 4.088752 3.015349 5.833794 2.422641 1.446341 13 C 4.036835 2.886208 4.882695 1.404118 2.500652 14 C 2.848757 3.008583 5.879175 2.439852 3.848552 15 C 3.715500 3.808527 5.597458 2.963702 5.059360 16 C 1.737198 4.233889 7.161994 2.932582 4.268820 17 C 1.714615 6.346609 9.525996 4.976870 5.927858 18 C 2.543211 6.359070 8.775238 4.071882 5.348012 19 C 8.188819 11.582860 12.241423 7.976152 9.179657 20 C 3.982840 7.642744 9.471572 4.748506 6.060755 21 C 4.699228 8.734569 10.828706 6.071178 7.054551 22 C 6.073789 9.959834 11.624011 6.958081 7.965302 23 C 6.764640 10.225681 11.203571 6.762827 8.012506 24 C 6.297182 9.316262 9.898031 5.606379 7.152658 25 C 4.981854 7.996964 8.961759 4.468525 6.129121 26 C 5.268064 2.374854 3.627101 2.359879 3.018039 27 C 6.425004 3.624344 2.348519 2.650417 3.665979 28 C 7.595458 4.078147 1.344879 4.036063 4.683523 29 C 7.844211 3.617351 2.352987 4.949819 5.155662 30 C 6.931992 2.343691 3.610252 4.800009 4.714682 31 C 5.611620 1.354403 4.068873 3.688161 3.682291 32 H 8.007415 6.918993 6.822049 4.796735 3.125429 33 H 6.776588 3.411480 5.104368 4.321810 2.136017 34 H 4.098947 4.781194 5.739768 0.978010 3.250520 35 H 2.845919 2.293029 6.231647 3.357376 4.113991 36 H 2.448584 7.257561 10.605842 6.040645 6.851384 37 H 4.423412 8.746489 11.360339 6.573846 7.304405 38 H 6.770041 10.822196 12.672828 7.979118 8.813099 39 H 7.122445 9.754931 9.734793 5.794552 7.480733 40 H 4.926440 7.376930 7.951890 3.621600 5.633131 41 H 6.560979 4.513715 2.589537 2.251244 3.783061 42 H 8.877670 4.504696 2.597848 5.994213 6.125098 43 H 7.374441 2.555527 4.510090 5.769583 5.443762 44 H 4.150590 2.316490 6.159666 3.361973 2.072161 45 H 3.497519 3.846200 6.772744 2.721033 2.044633 46 H 4.208433 4.651607 5.471213 2.630880 5.190194 47 H 3.463439 4.388772 6.572868 3.945883 5.962671 48 H 4.611332 3.467320 4.882102 3.365838 5.263464 6 7 8 9 10 6 N 0.000000 7 N 2.262556 0.000000 8 N 4.453126 6.446398 0.000000 9 N 9.195035 11.290868 7.632471 0.000000 10 C 1.321804 1.358184 5.750311 9.976778 0.000000 11 C 2.203533 1.322416 5.676907 11.357352 2.087275 12 C 2.435022 3.603339 3.376441 10.048988 3.473952 13 C 3.297838 4.422818 2.970376 10.011437 4.295808 14 C 4.612203 5.903732 2.477550 10.051250 5.733728 15 C 5.743673 6.945867 3.172176 10.364958 6.792749 16 C 4.718325 6.437762 1.305078 8.894080 5.991813 17 C 6.039452 8.044875 2.306740 7.760527 7.355119 18 C 5.253627 7.379241 1.378675 6.862442 6.561240 19 C 8.261806 10.414615 6.486624 1.163220 9.128038 20 C 5.644306 7.883868 2.462903 5.393105 6.870694 21 C 6.556406 8.807975 3.732665 4.832398 7.737528 22 C 7.281607 9.533400 4.877859 3.510320 8.356302 23 C 7.207840 9.423896 5.089847 2.592210 8.192155 24 C 6.386031 8.563390 4.252120 3.510803 7.374141 25 C 5.552983 7.755849 2.871225 4.833460 6.673407 26 C 4.022936 4.382424 4.426886 11.344978 4.658927 27 C 4.396817 4.502819 5.181689 11.508471 4.787181 28 C 5.482379 5.080226 6.531170 12.821344 5.634308 29 C 6.175015 5.529910 7.207918 13.914712 6.305094 30 C 5.915509 5.427842 6.690437 13.789845 6.207690 31 C 4.908449 4.873102 5.365935 12.571674 5.433822 32 H 2.101072 2.151183 6.371473 9.684863 1.081949 33 H 3.232400 2.149343 6.170050 12.300087 3.147143 34 H 3.262952 5.058621 1.906670 8.162955 4.411125 35 H 5.086783 6.130987 3.322068 10.947734 6.144405 36 H 6.909673 8.933021 3.350805 7.717464 8.208758 37 H 6.923331 9.125837 4.073574 5.635904 8.126835 38 H 8.111468 10.342231 5.835939 3.493284 9.153638 39 H 6.646269 8.714623 4.891952 3.494486 7.516369 40 H 5.143328 7.243352 2.525531 5.647316 6.242136 41 H 4.188372 4.577540 4.923455 10.698648 4.595646 42 H 7.122858 6.256724 8.280924 14.915647 7.130697 43 H 6.712483 6.093357 7.452630 14.704439 6.974847 44 H 3.262910 3.954958 4.085757 10.978590 4.118102 45 H 2.525589 4.187337 2.767107 9.223413 3.752866 46 H 5.648006 6.985903 2.990113 9.638230 6.683976 47 H 6.642920 7.932690 3.470442 10.546571 7.753008 48 H 6.086540 6.954873 4.179205 11.326919 6.993591 11 12 13 14 15 11 C 0.000000 12 C 2.523805 0.000000 13 C 3.393194 1.554154 0.000000 14 C 4.798805 2.543801 1.566107 0.000000 15 C 5.901283 3.918853 2.564190 1.534453 0.000000 16 C 5.454652 2.969537 2.522569 1.504346 2.481246 17 C 7.214644 4.789603 4.817679 3.915579 4.672495 18 C 6.681383 4.387808 4.270030 3.670747 4.346666 19 C 10.394885 8.971861 8.927755 8.919855 9.263384 20 C 7.400735 5.368994 5.282650 4.933502 5.478275 21 C 8.387333 6.411917 6.528217 6.146272 6.769034 22 C 9.269540 7.491988 7.594767 7.344565 7.885188 23 C 9.276000 7.683283 7.628780 7.543306 7.934285 24 C 8.393774 6.839560 6.597666 6.598991 6.872987 25 C 7.415239 5.641102 5.342481 5.237028 5.562546 26 C 3.319395 2.518484 1.525003 2.538032 2.997894 27 C 3.752898 3.588076 2.534631 3.622778 3.664280 28 C 4.416898 4.729868 3.809714 4.770096 4.655190 29 C 4.715354 5.090187 4.354571 5.125935 5.093294 30 C 4.371734 4.400243 3.851726 4.424438 4.633971 31 C 3.675761 3.114057 2.564716 3.127947 3.614806 32 H 3.132258 4.460884 5.220160 6.637852 7.643534 33 H 1.081055 2.858604 3.601955 4.874282 5.925690 34 H 4.415372 2.666128 1.923657 2.470071 3.065448 35 H 4.905711 2.736057 2.168887 1.093360 2.154221 36 H 8.131743 5.747522 5.876975 4.951736 5.671615 37 H 8.626140 6.565053 6.820643 6.312886 7.046729 38 H 10.104609 8.352756 8.556325 8.275262 8.863536 39 H 8.646726 7.296680 6.938760 7.074673 7.214879 40 H 6.869917 5.155066 4.626861 4.613640 4.791331 41 H 4.048357 3.828835 2.726271 3.862673 3.817599 42 H 5.548031 6.138494 5.438463 6.176497 6.056580 43 H 5.012809 5.081108 4.701143 5.099705 5.346335 44 H 2.716833 1.091090 2.189660 2.811055 4.223230 45 H 3.299415 1.091276 2.177367 2.733008 4.179109 46 H 6.091898 4.227414 2.788662 2.170461 1.092470 47 H 6.849767 4.710492 3.514999 2.171239 1.092975 48 H 5.883065 4.241212 2.831617 2.175067 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432980 0.000000 18 C 2.229690 1.371909 0.000000 19 C 7.740303 6.610891 5.699226 0.000000 20 C 3.597314 2.535703 1.469428 4.229884 0.000000 21 C 4.722651 3.028502 2.502832 3.717686 1.403241 22 C 5.979256 4.406269 3.774367 2.452346 2.424901 23 C 6.327695 5.206795 4.270245 1.428989 2.800896 24 C 5.545495 4.944601 3.764675 2.452394 2.425337 25 C 4.161959 3.764138 2.486921 3.718336 1.402660 26 C 3.865295 6.247900 5.756035 10.290085 6.762836 27 C 4.871997 7.236027 6.550086 10.519044 7.365211 28 C 6.126781 8.529396 7.903102 11.853087 8.744959 29 C 6.579283 8.992587 8.553286 12.906774 9.546367 30 C 5.875481 8.224551 7.967912 12.730573 9.097323 31 C 4.534390 6.862930 6.616151 11.491444 7.769940 32 H 6.778154 7.957565 7.075124 8.929767 7.174982 33 H 5.731471 7.623105 7.225647 11.307498 8.093088 34 H 2.422945 4.172674 3.157561 7.099680 3.771642 35 H 2.119447 4.264712 4.333197 9.802772 5.702961 36 H 3.491696 1.080607 2.216047 6.607647 2.940762 37 H 4.829004 2.741399 2.729872 4.583036 2.163415 38 H 6.866380 5.069098 4.648065 2.675524 3.408055 39 H 6.187482 5.883564 4.634031 2.675957 3.408625 40 H 3.784551 4.035329 2.687876 4.592395 2.152638 41 H 4.887971 7.130621 6.268949 9.752204 6.897199 42 H 7.643360 10.059213 9.629527 13.923728 10.616384 43 H 6.521880 8.787653 8.671975 13.626995 9.876233 44 H 3.379676 5.139516 5.008730 9.885080 6.130593 45 H 2.556780 3.927395 3.540319 8.132595 4.485798 46 H 2.766990 4.796054 4.187538 8.573792 5.083911 47 H 2.690396 4.482050 4.395371 9.435993 5.582101 48 H 3.436365 5.706822 5.403176 10.241509 6.526161 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402904 0.000000 24 C 2.790697 2.428521 1.401925 0.000000 25 C 2.415847 2.790359 2.411551 1.386176 0.000000 26 C 8.036273 9.077169 9.030845 7.922092 6.711984 27 C 8.697882 9.605005 9.358639 8.136285 7.052346 28 C 10.081128 10.988211 10.717019 9.472472 8.413179 29 C 10.846600 11.853362 11.708219 10.517970 9.377239 30 C 10.332282 11.439210 11.457088 10.361393 9.131411 31 C 8.978961 10.109903 10.189612 9.146609 7.884779 32 H 7.951004 8.403021 8.135358 7.371686 6.861075 33 H 9.105895 10.073169 10.138185 9.239956 8.181301 34 H 5.102807 5.998479 5.845991 4.729545 3.535277 35 H 6.804425 8.074358 8.403154 7.546245 6.171271 36 H 2.932174 4.252797 5.275728 5.289057 4.292015 37 H 1.085006 2.132887 3.389727 3.875476 3.404343 38 H 2.146993 1.084640 2.159791 3.411059 3.874973 39 H 3.875470 3.411326 2.158968 1.084780 2.148243 40 H 3.397845 3.874525 3.394851 2.142684 1.084191 41 H 8.247271 9.039764 8.662305 7.388185 6.405574 42 H 11.923656 12.919310 12.745084 11.534124 10.415395 43 H 11.065162 12.224289 12.324905 11.274752 10.012052 44 H 7.095121 8.253833 8.567089 7.790899 6.554546 45 H 5.426190 6.526746 6.825556 6.107131 4.917352 46 H 6.440647 7.428266 7.307537 6.150664 4.920077 47 H 6.779511 7.936350 8.091924 7.127283 5.814902 48 H 7.831932 8.934985 8.935008 7.822231 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410273 1.386630 0.000000 29 C 2.829659 2.430630 1.386344 0.000000 30 C 2.446014 2.787200 2.382686 1.391397 0.000000 31 C 1.396789 2.380916 2.724033 2.396918 1.385692 32 H 5.626925 5.615342 6.434825 7.196388 7.206154 33 H 3.175304 3.709793 4.123695 4.110952 3.624021 34 H 3.195832 3.611682 4.996608 5.879354 5.635651 35 H 2.766334 4.044090 5.002193 5.059991 4.106892 36 H 7.302187 8.312346 9.600656 10.033433 9.220839 37 H 8.340683 9.143720 10.514352 11.166411 10.527601 38 H 10.055510 10.629017 12.014595 12.850485 12.390224 39 H 8.144173 8.173321 9.454770 10.592436 10.577870 40 H 5.893077 6.116773 7.454596 8.467329 8.313427 41 H 2.147789 1.082751 2.148070 3.405819 3.869855 42 H 3.913637 3.407364 2.149266 1.084166 2.164570 43 H 3.413249 3.871097 3.380524 2.164458 1.084426 44 H 2.745953 3.997333 4.938162 4.996096 4.060381 45 H 3.463064 4.490895 5.717375 6.142638 5.438191 46 H 3.324147 3.653359 4.731801 5.436277 5.219595 47 H 4.007290 4.726391 5.636944 5.956828 5.402238 48 H 2.666390 3.192246 3.926295 4.231997 3.842682 31 32 33 34 35 31 C 0.000000 32 H 6.470684 0.000000 33 H 3.117149 4.163231 0.000000 34 H 4.434916 5.042166 4.992255 0.000000 35 H 2.835483 7.123657 4.774885 3.474304 0.000000 36 H 7.861119 8.762417 8.544112 5.215458 5.207908 37 H 9.150539 8.406482 9.278473 5.631181 6.818199 38 H 11.044674 9.158225 10.911166 7.021975 8.942640 39 H 9.440768 7.425457 9.518954 5.018861 8.084020 40 H 7.126546 6.496462 7.598424 2.751714 5.630504 41 H 3.369663 5.279947 4.272466 3.172691 4.523892 42 H 3.390751 7.977441 4.878026 6.933508 6.066766 43 H 2.136515 7.994200 4.119966 6.556857 4.579246 44 H 2.813413 5.156337 2.673228 3.644993 2.556140 45 H 4.109563 4.603423 3.784949 2.558625 3.023053 46 H 4.246774 7.427256 6.271328 2.645542 3.063037 47 H 4.425958 8.601948 6.839923 3.873613 2.512105 48 H 3.062051 7.887263 5.749854 3.741449 2.475629 36 37 38 39 40 36 H 0.000000 37 H 2.312148 0.000000 38 H 4.712155 2.456454 0.000000 39 H 6.302993 4.960219 4.307011 0.000000 40 H 4.764251 4.301343 4.959150 2.472214 0.000000 41 H 8.207652 8.803822 10.085501 7.323617 5.425239 42 H 11.096180 12.249455 13.921818 11.566969 9.485140 43 H 9.734956 11.177534 13.144221 11.543233 9.235461 44 H 6.030412 7.107153 9.061117 8.306004 6.113293 45 H 4.832767 5.528908 7.345040 6.678286 4.606564 46 H 5.806964 6.876229 8.453157 6.377386 4.041591 47 H 5.372151 6.964969 8.865015 7.545991 5.158648 48 H 6.702965 8.111899 9.923997 8.087239 5.702708 41 42 43 44 45 41 H 0.000000 42 H 4.291473 0.000000 43 H 4.953836 2.522230 0.000000 44 H 4.482598 5.996529 4.538944 0.000000 45 H 4.566479 7.202009 6.089954 1.771770 0.000000 46 H 3.494488 6.390362 6.054121 4.766621 4.410674 47 H 4.896102 6.869836 5.981167 4.904672 4.824807 48 H 3.557434 5.128043 4.538452 4.413735 4.739112 46 47 48 46 H 0.000000 47 H 1.775215 0.000000 48 H 1.774996 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293244 0.0722067 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1634503715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000274 0.000008 0.000018 Rot= 1.000000 0.000000 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3108. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2286 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3108. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2851 2423. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 5 cycles NFock= 5 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 -0.000000427 0.000001739 -0.000001664 2 9 -0.000000055 0.000001563 0.000001054 3 9 -0.000000918 0.000000264 0.000000499 4 8 -0.000001164 0.000000598 0.000004407 5 7 0.000000648 0.000001897 0.000002002 6 7 0.000000504 -0.000002673 -0.000004084 7 7 0.000000199 0.000001064 0.000003453 8 7 0.000000683 -0.000000374 0.000001739 9 7 0.000000995 -0.000002424 0.000000129 10 6 0.000003022 0.000000695 0.000001532 11 6 0.000002504 -0.000002919 -0.000003620 12 6 -0.000002172 0.000002417 0.000002432 13 6 -0.000000762 -0.000002810 -0.000000497 14 6 -0.000000894 0.000003888 -0.000000052 15 6 -0.000000132 -0.000000132 -0.000000792 16 6 -0.000000451 0.000000757 0.000000197 17 6 0.000000785 -0.000001425 0.000002189 18 6 -0.000000216 0.000001222 -0.000003659 19 6 -0.000002461 -0.000001492 -0.000002740 20 6 -0.000000507 -0.000001077 0.000000755 21 6 0.000000127 -0.000000567 0.000001002 22 6 -0.000001064 -0.000000802 0.000000525 23 6 0.000000635 -0.000001237 -0.000001414 24 6 0.000000962 -0.000001874 -0.000000298 25 6 -0.000000479 -0.000001004 -0.000001066 26 6 -0.000001066 0.000001154 0.000000489 27 6 -0.000001077 0.000001031 0.000000170 28 6 0.000001673 0.000000058 -0.000000548 29 6 -0.000001594 0.000000951 0.000000987 30 6 -0.000000091 0.000001541 -0.000000458 31 6 0.000002217 -0.000000220 0.000001224 32 1 0.000001166 -0.000001262 0.000000263 33 1 0.000000749 -0.000000576 0.000000716 34 1 0.000001094 0.000000567 -0.000003806 35 1 -0.000000275 -0.000000483 0.000000730 36 1 -0.000000006 0.000000785 -0.000000050 37 1 0.000000248 -0.000000368 -0.000000415 38 1 0.000000049 -0.000001046 -0.000000651 39 1 -0.000000802 -0.000001243 -0.000001142 40 1 -0.000000670 -0.000000322 -0.000000526 41 1 0.000000119 -0.000000290 -0.000000536 42 1 -0.000000201 0.000001152 0.000000163 43 1 0.000000444 0.000001348 0.000000758 44 1 0.000000542 0.000000007 0.000000784 45 1 0.000000848 -0.000000682 -0.000000355 46 1 -0.000001128 0.000000170 -0.000000336 47 1 -0.000000836 0.000001413 0.000000240 48 1 -0.000000764 0.000001021 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004407 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003729 RMS 0.000000650 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= -1.26D-09 DEPred=-1.51D-09 R= 8.31D-01 Trust test= 8.31D-01 RLast= 5.22D-04 DXMaxT set to 7.59D-02 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00161 0.00250 0.00313 0.00397 0.00690 Eigenvalues --- 0.00851 0.00950 0.01300 0.01402 0.01627 Eigenvalues --- 0.01793 0.01886 0.02042 0.02067 0.02087 Eigenvalues --- 0.02128 0.02137 0.02172 0.02173 0.02183 Eigenvalues --- 0.02186 0.02201 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02281 0.02426 Eigenvalues --- 0.02484 0.02494 0.03063 0.04438 0.04602 Eigenvalues --- 0.04862 0.05016 0.05292 0.05513 0.05581 Eigenvalues --- 0.05619 0.05948 0.06422 0.06560 0.06977 Eigenvalues --- 0.07408 0.08380 0.08537 0.09608 0.12657 Eigenvalues --- 0.15171 0.15709 0.15771 0.15948 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16034 0.16041 0.16244 0.16856 0.18410 Eigenvalues --- 0.18861 0.19578 0.20856 0.22037 0.22209 Eigenvalues --- 0.22791 0.22892 0.23315 0.23426 0.23850 Eigenvalues --- 0.24049 0.24458 0.24726 0.24976 0.24996 Eigenvalues --- 0.25050 0.25209 0.25696 0.25769 0.26852 Eigenvalues --- 0.27788 0.28856 0.29254 0.29428 0.30760 Eigenvalues --- 0.31528 0.33459 0.34096 0.34460 0.34539 Eigenvalues --- 0.34600 0.34692 0.34728 0.34817 0.35324 Eigenvalues --- 0.35414 0.35450 0.35485 0.35491 0.35497 Eigenvalues --- 0.35678 0.35855 0.35949 0.36179 0.36384 Eigenvalues --- 0.39855 0.40137 0.40948 0.41643 0.42313 Eigenvalues --- 0.42885 0.43577 0.45364 0.45727 0.46548 Eigenvalues --- 0.46779 0.46789 0.47028 0.47591 0.47713 Eigenvalues --- 0.47839 0.48071 0.49565 0.51285 0.52171 Eigenvalues --- 0.52374 0.53961 0.54559 0.56672 0.59201 Eigenvalues --- 0.62603 0.67311 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.16396540D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60691269D-03 Quartic linear search produced a step of -0.15763. Iteration 1 RMS(Cart)= 0.00005526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28283 -0.00000 0.00000 -0.00001 -0.00000 3.28282 R2 3.24015 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 -0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84817 -0.00000 0.00000 -0.00001 -0.00001 1.84816 R7 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 -0.00000 0.00000 0.00000 2.54294 R9 2.73319 0.00000 0.00000 0.00000 0.00000 2.73319 R10 2.49785 0.00000 -0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49900 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 -0.00000 0.00000 0.00000 2.46624 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19817 0.00000 -0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 -0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00001 -0.00001 2.95951 R22 2.88184 -0.00000 -0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 -0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 -0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 -0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 -0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65110 0.00000 -0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61949 0.00000 -0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 -0.00000 -0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 -0.00000 0.00000 -0.00000 1.56435 A2 1.85588 0.00000 -0.00000 0.00001 0.00001 1.85589 A3 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A4 2.11230 -0.00000 -0.00000 0.00000 0.00000 2.11230 A5 2.25717 0.00000 0.00000 0.00000 0.00000 2.25717 A6 1.78783 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 0.00000 -0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01018 -0.00000 -0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 -0.00000 0.00000 2.12150 A11 2.15148 0.00000 -0.00000 0.00001 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 -0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 -0.00000 0.00000 0.00000 2.20849 A15 1.96965 -0.00000 -0.00000 -0.00000 -0.00000 1.96965 A16 1.89703 0.00000 -0.00000 0.00001 0.00001 1.89703 A17 1.85917 0.00000 -0.00000 0.00000 0.00000 1.85917 A18 1.92891 0.00000 -0.00000 0.00001 0.00000 1.92892 A19 1.91188 -0.00000 0.00000 -0.00001 -0.00001 1.91187 A20 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91731 -0.00000 0.00000 -0.00001 -0.00001 1.91730 A22 1.92578 0.00000 -0.00000 0.00001 0.00001 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 -0.00000 -0.00000 -0.00000 -0.00000 1.91548 A26 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 0.00000 -0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 -0.00000 0.00000 -0.00000 1.92801 A29 1.88424 0.00000 0.00000 0.00001 0.00001 1.88425 A30 1.91065 0.00000 0.00000 -0.00001 -0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 -0.00000 0.00000 0.00000 1.89040 A33 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A34 1.92555 -0.00000 0.00000 -0.00001 -0.00001 1.92555 A35 1.93113 -0.00000 -0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88897 0.00000 -0.00000 0.00000 0.00000 1.88898 A39 1.98196 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.669111D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979594 6.699423 2 9 0 -1.992915 10.817316 2.790007 3 9 0 2.391715 9.344643 -0.041149 4 8 0 1.083765 8.428145 4.480956 5 7 0 1.110826 11.214832 5.090539 6 7 0 2.126023 10.941434 5.938186 7 7 0 2.680498 12.652131 4.565152 8 7 0 -0.489392 7.380090 6.492352 9 7 0 3.766346 4.199580 11.972104 10 6 0 3.039793 11.828136 5.583289 11 6 0 1.458909 12.232405 4.281713 12 6 0 -0.109640 10.439069 5.114307 13 6 0 -0.053133 9.196317 4.182764 14 6 0 -1.352564 8.344653 4.379816 15 6 0 -1.369948 7.119560 3.456022 16 6 0 -1.475394 7.895774 5.810367 17 6 0 -2.183667 7.277673 8.054401 18 6 0 -0.864072 7.030346 7.772209 19 6 0 2.981163 4.681624 11.262031 20 6 0 0.123589 6.433525 8.681911 21 6 0 -0.110627 6.362666 10.063653 22 6 0 0.819989 5.786779 10.912806 23 6 0 2.016298 5.273482 10.389822 24 6 0 2.265883 5.345513 9.012174 25 6 0 1.325441 5.920809 8.171882 26 6 0 0.072062 9.645863 2.730914 27 6 0 1.188586 9.284511 1.974887 28 6 0 1.303366 9.709056 0.659847 29 6 0 0.339650 10.492812 0.044272 30 6 0 -0.778884 10.860399 0.785720 31 6 0 -0.891552 10.436083 2.100028 32 1 0 3.997607 11.885173 6.083242 33 1 0 0.800361 12.633111 3.523803 34 1 0 0.898009 7.980131 5.330234 35 1 0 -2.210831 8.979687 4.144139 36 1 0 -2.733864 7.070049 8.960980 37 1 0 -1.020729 6.775991 10.485691 38 1 0 0.630782 5.739449 11.979767 39 1 0 3.190823 4.948502 8.607680 40 1 0 1.513932 5.969677 7.105321 41 1 0 1.961102 8.671630 2.422042 42 1 0 0.462832 10.805700 -0.986428 43 1 0 -1.565308 11.471703 0.356974 44 1 0 -0.941776 11.087778 4.836456 45 1 0 -0.251479 10.115230 6.146728 46 1 0 -0.490364 6.497020 3.635651 47 1 0 -2.265430 6.519792 3.637641 48 1 0 -1.371647 7.427568 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717705 5.423025 0.000000 4 O 4.638891 4.246576 4.795846 0.000000 5 N 5.447171 3.883771 5.610036 2.852708 0.000000 6 N 5.939322 5.185758 6.194577 3.086494 1.350510 7 N 7.633148 5.325267 5.678105 4.516491 2.192197 8 N 2.556046 5.270908 7.405868 2.760246 4.385319 9 N 9.349190 12.699387 13.140758 9.010788 10.179463 10 C 7.219455 5.844000 6.182398 4.074447 2.083233 11 C 6.595990 4.017805 5.281707 3.827900 1.345666 12 C 4.088707 3.015323 5.833804 2.422635 1.446343 13 C 4.036811 2.886202 4.882696 1.404117 2.500651 14 C 2.848753 3.008589 5.879161 2.439856 3.848550 15 C 3.715519 3.808552 5.597438 2.963713 5.059361 16 C 1.737196 4.233889 7.161983 2.932584 4.268821 17 C 1.714618 6.346598 9.525986 4.976867 5.927847 18 C 2.543211 6.359070 8.775232 4.071887 5.348037 19 C 8.188817 11.582891 12.241449 7.976184 9.179775 20 C 3.982841 7.642758 9.471578 4.748523 6.060815 21 C 4.699231 8.734577 10.828709 6.071185 7.054596 22 C 6.073790 9.959849 11.624021 6.958095 7.965371 23 C 6.764640 10.225707 11.203591 6.762855 8.012610 24 C 6.297183 9.316295 9.898057 5.606421 7.152781 25 C 4.981854 7.996990 8.961778 4.468565 6.129226 26 C 5.268043 2.374853 3.627100 2.359879 3.018033 27 C 6.424986 3.624343 2.348518 2.650421 3.665988 28 C 7.595440 4.078148 1.344878 4.036067 4.683531 29 C 7.844189 3.617351 2.352989 4.949820 5.155660 30 C 6.931969 2.343692 3.610253 4.800009 4.714667 31 C 5.611596 1.354404 4.068873 3.688158 3.682271 32 H 8.007373 6.918965 6.822122 4.796753 3.125432 33 H 6.776538 3.411446 5.104441 4.321828 2.136016 34 H 4.098945 4.781194 5.739756 0.978006 3.250544 35 H 2.845907 2.293042 6.231633 3.357381 4.113994 36 H 2.448584 7.257543 10.605832 6.040640 6.851363 37 H 4.423415 8.746485 11.360330 6.573838 7.304416 38 H 6.770043 10.822209 12.672834 7.979125 8.813156 39 H 7.122444 9.754970 9.734828 5.794606 7.480879 40 H 4.926438 7.376959 7.951914 3.621657 5.633249 41 H 6.560965 4.513715 2.589533 2.251251 3.783083 42 H 8.877647 4.504697 2.597852 5.994216 6.125097 43 H 7.374417 2.555528 4.510091 5.769581 5.443741 44 H 4.150530 2.316462 6.159684 3.361970 2.072167 45 H 3.497470 3.846180 6.772747 2.721016 2.044636 46 H 4.208444 4.651638 5.471215 2.630906 5.190207 47 H 3.463470 4.388788 6.572844 3.945896 5.962668 48 H 4.611353 3.467360 4.882068 3.365840 5.263462 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446450 0.000000 9 N 9.195185 11.291041 7.632472 0.000000 10 C 1.321805 1.358184 5.750362 9.976958 0.000000 11 C 2.203531 1.322417 5.676950 11.357493 2.087277 12 C 2.435023 3.603343 3.376473 10.049072 3.473957 13 C 3.297827 4.422850 2.970387 10.011474 4.295828 14 C 4.612196 5.903752 2.477550 10.051253 5.733742 15 C 5.743664 6.945907 3.172153 10.364914 6.792774 16 C 4.718325 6.437773 1.305080 8.894081 5.991824 17 C 6.039449 8.044858 2.306741 7.760522 7.355110 18 C 5.253658 7.379272 1.378674 6.862442 6.561275 19 C 8.261950 10.414776 6.486625 1.163221 9.128208 20 C 5.644379 7.883942 2.462905 5.393103 6.870774 21 C 6.556463 8.808022 3.732667 4.832396 7.737582 22 C 7.281693 9.533481 4.877862 3.510318 8.356392 23 C 7.207967 9.424033 5.089848 2.592209 8.192301 24 C 6.386180 8.563560 4.252122 3.510803 7.374320 25 C 5.553108 7.755989 2.871227 4.833459 6.673555 26 C 4.022916 4.382466 4.426893 11.345013 4.658947 27 C 4.396808 4.502903 5.181690 11.508506 4.787229 28 C 5.482370 5.080314 6.531170 12.821379 5.634356 29 C 6.174999 5.529971 7.207918 13.914747 6.305123 30 C 5.915484 5.427866 6.690441 13.789880 6.207695 31 C 4.908421 4.873114 5.365942 12.571708 5.433820 32 H 2.101073 2.151185 6.371523 9.685066 1.081949 33 H 3.232397 2.149344 6.170087 12.300215 3.147145 34 H 3.262966 5.058676 1.906685 8.162987 4.411170 35 H 5.086783 6.131002 3.322073 10.947744 6.144417 36 H 6.909661 8.932986 3.350807 7.717460 8.208733 37 H 6.923350 9.125835 4.073575 5.635903 8.126842 38 H 8.111541 10.342292 5.835941 3.493282 9.153708 39 H 6.646445 8.714835 4.891954 3.494489 7.516589 40 H 5.143465 7.243516 2.525530 5.647317 6.242306 41 H 4.188374 4.577645 4.923456 10.698683 4.595714 42 H 7.122844 6.256788 8.280923 14.915683 7.130729 43 H 6.712454 6.093360 7.452635 14.704474 6.974839 44 H 3.262916 3.954955 4.085780 10.978668 4.118104 45 H 2.525594 4.187330 2.767137 9.223494 3.752864 46 H 5.648005 6.985966 2.990076 9.638167 6.684018 47 H 6.642912 7.932720 3.470417 10.546515 7.753029 48 H 6.086524 6.954914 4.179184 11.326872 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523809 0.000000 13 C 3.393212 1.554155 0.000000 14 C 4.798814 2.543799 1.566104 0.000000 15 C 5.901304 3.918855 2.564191 1.534455 0.000000 16 C 5.454657 2.969534 2.522565 1.504346 2.481243 17 C 7.214631 4.789589 4.817670 3.915578 4.672497 18 C 6.681409 4.387824 4.270032 3.670744 4.346647 19 C 10.395017 8.971941 8.927790 8.919857 9.263340 20 C 7.400799 5.369038 5.282668 4.933503 5.478249 21 C 8.387378 6.411948 6.528227 6.146274 6.769015 22 C 9.269612 7.492036 7.594785 7.344567 7.885161 23 C 9.276114 7.683356 7.628811 7.543308 7.934245 24 C 8.393911 6.839648 6.597707 6.598995 6.872942 25 C 7.415354 5.641178 5.342517 5.237031 5.562505 26 C 3.319416 2.518483 1.525003 2.538028 2.997897 27 C 3.752945 3.588085 2.534633 3.622769 3.664270 28 C 4.416945 4.729876 3.809716 4.770087 4.655180 29 C 4.715382 5.090188 4.354571 5.125926 5.093289 30 C 4.371737 4.400235 3.851725 4.424433 4.633977 31 C 3.675757 3.114045 2.564713 3.127945 3.614817 32 H 3.132262 4.460889 5.220178 6.637866 7.643560 33 H 1.081054 2.858606 3.601977 4.874291 5.925714 34 H 4.415409 2.666150 1.923660 2.470070 3.065433 35 H 4.905720 2.736060 2.168889 1.093359 2.154219 36 H 8.131716 5.747498 5.876962 4.951734 5.671621 37 H 8.626146 6.565058 6.820639 6.312885 7.046718 38 H 10.104667 8.352795 8.556339 8.275264 8.863512 39 H 8.646893 7.296782 6.938809 7.074676 7.214826 40 H 6.870047 5.155151 4.626904 4.613641 4.791281 41 H 4.048418 3.828851 2.726276 3.862664 3.817582 42 H 5.548060 6.138495 5.438463 6.176487 6.056573 43 H 5.012797 5.081095 4.701141 5.099702 5.346346 44 H 2.716836 1.091090 2.189663 2.811050 4.223232 45 H 3.299415 1.091275 2.177360 2.733003 4.179104 46 H 6.091937 4.227425 2.788675 2.170465 1.092470 47 H 6.849779 4.710488 3.514997 2.171236 1.092975 48 H 5.883085 4.241214 2.831616 2.175069 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610886 5.699226 0.000000 20 C 3.597316 2.535701 1.469430 4.229882 0.000000 21 C 4.722653 3.028502 2.502836 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424902 23 C 6.327696 5.206791 4.270245 1.428988 2.800894 24 C 5.545498 4.944599 3.764676 2.452392 2.425339 25 C 4.161961 3.764136 2.486921 3.718334 1.402661 26 C 3.865290 6.247892 5.756035 10.290117 6.762850 27 C 4.871990 7.236019 6.550085 10.519075 7.365223 28 C 6.126774 8.529388 7.903099 11.853117 8.744970 29 C 6.579274 8.992576 8.553282 12.906805 9.546376 30 C 5.875475 8.224540 7.967910 12.730604 9.097334 31 C 4.534386 6.862920 6.616150 11.491475 7.769952 32 H 6.778164 7.957554 7.075159 8.929957 7.175065 33 H 5.731475 7.623087 7.225668 11.307617 8.093143 34 H 2.422950 4.172680 3.157573 7.099711 3.771665 35 H 2.119446 4.264709 4.333196 9.802782 5.702967 36 H 3.491694 1.080606 2.216049 6.607642 2.940761 37 H 4.829005 2.741401 2.729875 4.583035 2.163415 38 H 6.866382 5.069097 4.648068 2.675524 3.408055 39 H 6.187484 5.883561 4.634032 2.675959 3.408626 40 H 3.784551 4.035325 2.687873 4.592394 2.152637 41 H 4.887965 7.130617 6.268948 9.752235 6.897212 42 H 7.643351 10.059201 9.629523 13.923759 10.616392 43 H 6.521875 8.787642 8.671973 13.627026 9.876244 44 H 3.379667 5.139491 5.008737 9.885154 6.130628 45 H 2.556773 3.927377 3.540335 8.132673 4.485842 46 H 2.766982 4.796045 4.187506 8.573729 5.083868 47 H 2.690394 4.482057 4.395353 9.435937 5.582071 48 H 3.436364 5.706826 5.403159 10.241463 6.526136 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790700 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411550 1.386177 0.000000 26 C 8.036282 9.077185 9.030872 7.922127 6.712014 27 C 8.697888 9.605019 9.358664 8.136319 7.052373 28 C 10.081135 10.988225 10.717043 9.472503 8.413203 29 C 10.846606 11.853376 11.708243 10.518000 9.377262 30 C 10.332289 11.439226 11.457114 10.361424 9.131436 31 C 8.978969 10.109919 10.189638 9.146642 7.884806 32 H 7.951059 8.403116 8.135519 7.371883 6.861234 33 H 9.105933 10.073233 10.138287 9.240079 8.181403 34 H 5.102822 5.998499 5.846020 4.729585 3.535317 35 H 6.804432 8.074366 8.403162 7.546254 6.171278 36 H 2.932175 4.252796 5.275726 5.289056 4.292014 37 H 1.085006 2.132887 3.389728 3.875478 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874975 39 H 3.875473 3.411330 2.158969 1.084780 2.148243 40 H 3.397847 3.874527 3.394850 2.142685 1.084191 41 H 8.247278 9.039778 8.662331 7.388220 6.405603 42 H 11.923662 12.919324 12.745108 11.534153 10.415417 43 H 11.065170 12.224304 12.324930 11.274783 10.012075 44 H 7.095145 8.253875 8.567154 7.790976 6.554610 45 H 5.426221 6.526793 6.825627 6.107216 4.917428 46 H 6.440610 7.428220 7.307477 6.150599 4.920016 47 H 6.779490 7.936318 8.091874 7.127225 5.814850 48 H 7.831913 8.934958 8.934967 7.822184 6.539970 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386631 0.000000 29 C 2.829659 2.430629 1.386345 0.000000 30 C 2.446014 2.787199 2.382687 1.391397 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385692 32 H 5.626946 5.615391 6.434877 7.196421 7.206161 33 H 3.175334 3.709849 4.123756 4.110994 3.624034 34 H 3.195828 3.611674 4.996600 5.879347 5.635647 35 H 2.766332 4.044083 5.002184 5.059981 4.106887 36 H 7.302176 8.312337 9.600646 10.033418 9.220823 37 H 8.340679 9.143715 10.514347 11.166406 10.527597 38 H 10.055522 10.629027 12.014605 12.850496 12.390236 39 H 8.144216 8.173363 9.454810 10.592475 10.577909 40 H 5.893113 6.116807 7.454625 8.467355 8.313454 41 H 2.147790 1.082751 2.148069 3.405818 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413248 3.871096 3.380525 2.164458 1.084426 44 H 2.745959 3.997348 4.938178 4.996105 4.060381 45 H 3.463058 4.490895 5.717376 6.142635 5.438183 46 H 3.324167 3.653370 4.731813 5.436293 5.219619 47 H 4.007286 4.726378 5.636929 5.956814 5.402235 48 H 2.666391 3.192224 3.926274 4.231988 3.842693 31 32 33 34 35 31 C 0.000000 32 H 6.470682 0.000000 33 H 3.117153 4.163234 0.000000 34 H 4.434913 5.042210 4.992290 0.000000 35 H 2.835484 7.123670 4.774893 3.474308 0.000000 36 H 7.861104 8.762391 8.544080 5.215464 5.207902 37 H 9.150535 8.406485 9.278476 5.631185 6.818204 38 H 11.044686 9.158299 10.911217 7.021991 8.942649 39 H 9.440808 7.425705 9.519103 5.018907 8.084028 40 H 7.126576 6.496644 7.598540 2.751767 5.630508 41 H 3.369661 5.280019 4.272532 3.172683 4.523885 42 H 3.390750 7.977477 4.878068 6.933502 6.066755 43 H 2.136515 7.994194 4.119960 6.556853 4.579243 44 H 2.813408 5.156338 2.673229 3.645010 2.556140 45 H 4.109552 4.603419 3.784948 2.558639 3.023057 46 H 4.246799 7.427299 6.271371 2.645525 3.063038 47 H 4.425960 8.601971 6.839934 3.873603 2.512091 48 H 3.062070 7.887284 5.749882 3.741426 2.475634 36 37 38 39 40 36 H 0.000000 37 H 2.312151 0.000000 38 H 4.712155 2.456454 0.000000 39 H 6.302991 4.960222 4.307015 0.000000 40 H 4.764249 4.301343 4.959152 2.472215 0.000000 41 H 8.207648 8.803817 10.085512 7.323662 5.425275 42 H 11.096166 12.249450 13.921829 11.567006 9.485164 43 H 9.734938 11.177531 13.144233 11.543270 9.235486 44 H 6.030376 7.107152 9.061151 8.306095 6.113364 45 H 4.832740 5.528911 7.345079 6.678383 4.606646 46 H 5.806960 6.876202 8.453115 6.377313 4.041522 47 H 5.372165 6.964962 8.864989 7.545922 5.158586 48 H 6.702973 8.111890 9.923974 8.087182 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291473 0.000000 43 H 4.953835 2.522229 0.000000 44 H 4.482618 5.996538 4.538937 0.000000 45 H 4.566485 7.202007 6.089944 1.771771 0.000000 46 H 3.494489 6.390377 6.054147 4.766630 4.410670 47 H 4.896086 6.869821 5.981168 4.904662 4.824799 48 H 3.557402 5.128033 4.538472 4.413742 4.739108 46 47 48 46 H 0.000000 47 H 1.775214 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293244 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1606415624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000062 0.000021 -0.000019 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000365 0.000001017 -0.000000420 2 9 0.000000151 0.000001257 0.000000407 3 9 -0.000000517 0.000000377 -0.000000023 4 8 -0.000000483 0.000000459 0.000000292 5 7 0.000001888 0.000000248 -0.000000675 6 7 -0.000000092 -0.000000445 0.000000688 7 7 0.000001248 -0.000000262 0.000000385 8 7 -0.000000445 0.000000024 0.000000380 9 7 -0.000000098 -0.000002220 -0.000000837 10 6 0.000000897 -0.000001219 -0.000000039 11 6 0.000000914 -0.000000093 0.000000723 12 6 -0.000000289 0.000000218 0.000001350 13 6 -0.000000527 0.000000399 -0.000000936 14 6 -0.000000487 0.000001073 0.000000041 15 6 -0.000000082 0.000000434 -0.000000295 16 6 0.000000501 0.000000808 0.000000406 17 6 0.000000367 -0.000000271 0.000000780 18 6 -0.000000010 0.000000277 -0.000001028 19 6 -0.000000641 -0.000001663 -0.000001224 20 6 -0.000000167 -0.000000786 0.000000233 21 6 -0.000000041 -0.000000456 -0.000000522 22 6 0.000000194 -0.000001292 -0.000000289 23 6 -0.000000485 -0.000001106 -0.000001091 24 6 0.000000093 -0.000001442 -0.000000291 25 6 -0.000000968 -0.000000645 -0.000000592 26 6 -0.000000058 0.000000300 0.000000576 27 6 -0.000000501 0.000000647 -0.000000124 28 6 0.000000074 0.000000179 0.000000413 29 6 -0.000000577 0.000000945 0.000000525 30 6 0.000000061 0.000001300 -0.000000134 31 6 0.000000668 0.000000854 0.000001034 32 1 0.000001026 -0.000001182 0.000000039 33 1 0.000000754 -0.000000089 0.000000569 34 1 -0.000000122 -0.000000593 -0.000000264 35 1 -0.000000007 0.000000330 0.000000592 36 1 0.000000151 0.000000430 0.000000100 37 1 0.000000116 -0.000000377 -0.000000272 38 1 0.000000149 -0.000001179 -0.000000621 39 1 -0.000000785 -0.000001278 -0.000000898 40 1 -0.000000692 -0.000000427 -0.000000662 41 1 -0.000000139 -0.000000111 -0.000000408 42 1 -0.000000227 0.000001076 0.000000319 43 1 0.000000273 0.000001401 0.000000684 44 1 0.000001130 0.000000418 0.000000756 45 1 0.000001003 0.000000032 0.000000401 46 1 -0.000001076 0.000000450 -0.000000332 47 1 -0.000001020 0.000001066 0.000000058 48 1 -0.000000756 0.000001120 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002220 RMS 0.000000710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000213 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= -4.34D-10 DEPred=-4.67D-10 R= 9.30D-01 Trust test= 9.30D-01 RLast= 2.02D-04 DXMaxT set to 7.59D-02 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00173 0.00274 0.00312 0.00408 0.00689 Eigenvalues --- 0.00818 0.00942 0.01240 0.01376 0.01625 Eigenvalues --- 0.01794 0.01890 0.02041 0.02067 0.02079 Eigenvalues --- 0.02128 0.02136 0.02171 0.02174 0.02179 Eigenvalues --- 0.02185 0.02202 0.02208 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02281 0.02411 Eigenvalues --- 0.02484 0.02496 0.03104 0.04519 0.04610 Eigenvalues --- 0.04878 0.05181 0.05455 0.05547 0.05622 Eigenvalues --- 0.05776 0.05909 0.06227 0.06576 0.06994 Eigenvalues --- 0.07386 0.08412 0.08523 0.09728 0.12706 Eigenvalues --- 0.15270 0.15679 0.15771 0.15857 0.15954 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16020 0.16038 0.16224 0.16847 0.18226 Eigenvalues --- 0.18909 0.19409 0.20666 0.21913 0.22038 Eigenvalues --- 0.22434 0.22888 0.23302 0.23361 0.23855 Eigenvalues --- 0.24092 0.24431 0.24659 0.24950 0.25000 Eigenvalues --- 0.25038 0.25162 0.25747 0.25801 0.26874 Eigenvalues --- 0.27759 0.28773 0.29350 0.29486 0.30770 Eigenvalues --- 0.31608 0.33402 0.34311 0.34469 0.34544 Eigenvalues --- 0.34572 0.34681 0.34704 0.34807 0.35324 Eigenvalues --- 0.35414 0.35450 0.35485 0.35490 0.35498 Eigenvalues --- 0.35677 0.35863 0.35959 0.36211 0.36429 Eigenvalues --- 0.39842 0.40117 0.40976 0.41649 0.42320 Eigenvalues --- 0.42922 0.43865 0.45351 0.45721 0.46566 Eigenvalues --- 0.46792 0.46806 0.47086 0.47598 0.47688 Eigenvalues --- 0.47847 0.48017 0.50356 0.51401 0.52121 Eigenvalues --- 0.52350 0.54137 0.54389 0.56710 0.59231 Eigenvalues --- 0.62638 0.67363 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.33730853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73007684D-03 Quartic linear search produced a step of 0.02383. Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 -0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 -0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 -0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 -0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73319 0.00000 0.00000 0.00000 0.00000 2.73319 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56659 0.00000 -0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60532 -0.00000 -0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 -0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 -0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 -0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 -0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 -0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 -0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 -0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 -0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11230 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25717 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 -0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 -0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 -0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96965 -0.00000 -0.00000 -0.00001 -0.00001 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85917 0.00000 0.00000 -0.00000 -0.00000 1.85917 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 -0.00000 0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91730 -0.00000 -0.00000 -0.00001 -0.00001 1.91730 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 -0.00000 0.00000 0.00000 1.90632 A25 1.91548 -0.00000 -0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 -0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94747 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 -0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 -0.00000 -0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 -0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 -0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 -0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 0.00000 -0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 -0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20482 -0.00000 -0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 -0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A57 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 -0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08311 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 -0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08691 A71 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 -0.00000 -0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 0.00000 -0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 -0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 -0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 -0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 0.00000 -0.00000 0.00000 0.00000 2.08305 A82 2.05230 -0.00000 -0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 -0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 -0.00000 0.00000 0.00000 0.00105 D2 3.11673 -0.00000 -0.00000 -0.00001 -0.00001 3.11672 D3 0.00664 -0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 -0.00000 -0.00000 -0.00000 -0.00000 -3.11251 D5 1.28252 0.00000 0.00000 0.00001 0.00001 1.28253 D6 -0.82021 0.00000 0.00000 0.00001 0.00001 -0.82020 D7 -2.91947 0.00000 0.00000 0.00001 0.00001 -2.91946 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 0.00000 3.11653 D10 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00222 D11 -3.13220 -0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D12 -3.11445 0.00000 -0.00000 0.00000 -0.00000 -3.11445 D13 0.03877 -0.00000 -0.00000 -0.00000 -0.00000 0.03876 D14 -1.55412 -0.00000 0.00000 -0.00003 -0.00003 -1.55415 D15 2.58292 -0.00000 0.00000 -0.00004 -0.00004 2.58288 D16 0.54449 -0.00000 0.00000 -0.00004 -0.00004 0.54445 D17 1.55519 -0.00000 0.00000 -0.00003 -0.00003 1.55516 D18 -0.59096 -0.00000 0.00000 -0.00003 -0.00003 -0.59099 D19 -2.62939 -0.00000 0.00000 -0.00004 -0.00004 -2.62943 D20 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 -0.00000 0.00000 0.00000 3.13369 D22 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D23 -3.13482 0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D24 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D25 3.13136 0.00000 -0.00000 0.00000 0.00000 3.13136 D26 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00849 D27 -3.12395 0.00000 0.00000 0.00001 0.00001 -3.12394 D28 0.01392 0.00000 -0.00000 0.00000 0.00000 0.01392 D29 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D30 0.92994 0.00000 -0.00000 0.00001 0.00001 0.92995 D31 3.04441 -0.00000 0.00000 0.00000 0.00000 3.04441 D32 -1.12462 0.00000 0.00000 0.00001 0.00001 -1.12461 D33 3.05823 -0.00000 0.00000 0.00001 0.00001 3.05824 D34 -1.11048 -0.00000 0.00000 0.00001 0.00001 -1.11048 D35 1.00367 0.00000 0.00000 0.00001 0.00001 1.00369 D36 -1.13817 0.00000 0.00000 0.00001 0.00001 -1.13815 D37 0.97630 -0.00000 0.00000 0.00001 0.00001 0.97631 D38 3.09046 0.00000 0.00000 0.00002 0.00002 3.09048 D39 -1.05822 -0.00000 -0.00000 -0.00000 -0.00000 -1.05822 D40 1.07149 0.00000 -0.00000 -0.00000 -0.00000 1.07149 D41 3.13556 -0.00000 -0.00000 -0.00000 -0.00000 3.13556 D42 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D43 -1.03781 0.00000 -0.00000 0.00000 0.00000 -1.03781 D44 1.02626 0.00000 -0.00000 0.00000 0.00000 1.02627 D45 1.00820 -0.00000 0.00000 -0.00000 -0.00000 1.00819 D46 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D47 -1.08121 -0.00000 0.00000 -0.00000 -0.00000 -1.08121 D48 -0.01076 0.00000 0.00000 0.00000 0.00001 -0.01075 D49 -3.13942 0.00000 0.00000 0.00001 0.00001 -3.13942 D50 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07160 D51 -1.05706 -0.00000 0.00000 -0.00000 -0.00000 -1.05706 D52 -2.10959 0.00000 0.00000 0.00001 0.00001 -2.10959 D53 1.04493 0.00000 0.00000 0.00001 0.00001 1.04494 D54 1.00842 -0.00000 0.00000 0.00001 0.00001 1.00843 D55 3.10327 -0.00000 0.00000 0.00001 0.00001 3.10328 D56 -1.09004 -0.00000 0.00000 0.00001 0.00001 -1.09004 D57 -1.13126 0.00000 0.00000 0.00001 0.00001 -1.13125 D58 0.96359 0.00000 0.00000 0.00001 0.00001 0.96360 D59 3.05346 0.00000 0.00000 0.00001 0.00001 3.05347 D60 3.08739 0.00000 0.00000 0.00001 0.00001 3.08741 D61 -1.10094 0.00000 0.00000 0.00001 0.00001 -1.10092 D62 0.98893 0.00000 0.00000 0.00001 0.00001 0.98894 D63 2.36275 0.00000 -0.00000 0.00002 0.00001 2.36277 D64 -0.80735 0.00000 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0.00000 0.00000 0.00000 -0.00095 D83 0.00679 0.00000 0.00000 0.00000 0.00000 0.00679 D84 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11699 0.00000 -0.00000 0.00000 0.00000 -3.11699 D88 0.01522 -0.00000 -0.00000 0.00000 0.00000 0.01522 D89 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D90 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D94 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D95 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00010 D98 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 0.00000 -0.00000 0.00000 0.00000 3.13768 D100 0.00491 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 -0.00000 0.00000 0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00363 0.00000 -0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.463160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965501 7.979569 6.699418 2 9 0 -1.992917 10.817333 2.790004 3 9 0 2.391716 9.344644 -0.041140 4 8 0 1.083759 8.428152 4.480956 5 7 0 1.110828 11.214832 5.090531 6 7 0 2.126017 10.941452 5.938192 7 7 0 2.680508 12.652112 4.565121 8 7 0 -0.489390 7.380094 6.492356 9 7 0 3.766349 4.199591 11.972113 10 6 0 3.039794 11.828141 5.583279 11 6 0 1.458920 12.232384 4.281684 12 6 0 -0.109640 10.439072 5.114315 13 6 0 -0.053141 9.196322 4.182766 14 6 0 -1.352568 8.344655 4.379819 15 6 0 -1.369953 7.119562 3.456023 16 6 0 -1.475394 7.895772 5.810370 17 6 0 -2.183671 7.277647 8.054396 18 6 0 -0.864072 7.030338 7.772209 19 6 0 2.981164 4.681629 11.262037 20 6 0 0.123589 6.433521 8.681913 21 6 0 -0.110628 6.362664 10.063655 22 6 0 0.819989 5.786779 10.912810 23 6 0 2.016300 5.273484 10.389826 24 6 0 2.265886 5.345515 9.012179 25 6 0 1.325443 5.920808 8.171886 26 6 0 0.072057 9.645871 2.730917 27 6 0 1.188581 9.284514 1.974892 28 6 0 1.303366 9.709061 0.659853 29 6 0 0.339656 10.492822 0.044277 30 6 0 -0.778878 10.860414 0.785723 31 6 0 -0.891551 10.436096 2.100030 32 1 0 3.997604 11.885185 6.083237 33 1 0 0.800378 12.633072 3.523759 34 1 0 0.898003 7.980126 5.330227 35 1 0 -2.210839 8.979684 4.144146 36 1 0 -2.733870 7.070013 8.960972 37 1 0 -1.020730 6.775988 10.485691 38 1 0 0.630782 5.739450 11.979770 39 1 0 3.190828 4.948507 8.607686 40 1 0 1.513934 5.969678 7.105324 41 1 0 1.961093 8.671628 2.422045 42 1 0 0.462840 10.805711 -0.986423 43 1 0 -1.565298 11.471722 0.356974 44 1 0 -0.941779 11.087782 4.836478 45 1 0 -0.251461 10.115229 6.146737 46 1 0 -0.490373 6.497017 3.635654 47 1 0 -2.265439 6.519799 3.637639 48 1 0 -1.371647 7.427572 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927712 0.000000 3 F 8.717702 5.423024 0.000000 4 O 4.638891 4.246580 4.795838 0.000000 5 N 5.447192 3.883769 5.610020 2.852700 0.000000 6 N 5.939341 5.185761 6.194579 3.086506 1.350509 7 N 7.633171 5.325257 5.678061 4.516474 2.192197 8 N 2.556046 5.270922 7.405862 2.760245 4.385319 9 N 9.349190 12.699400 13.140754 9.010796 10.179467 10 C 7.219476 5.843997 6.182382 4.074446 2.083232 11 C 6.596012 4.017792 5.281662 3.827877 1.345666 12 C 4.088722 3.015334 5.833804 2.422631 1.446344 13 C 4.036814 2.886207 4.882695 1.404117 2.500648 14 C 2.848751 3.008603 5.879160 2.439854 3.848551 15 C 3.715508 3.808566 5.597437 2.963714 5.059360 16 C 1.737195 4.233906 7.161979 2.932582 4.268826 17 C 1.714619 6.346620 9.525983 4.976870 5.927870 18 C 2.543211 6.359087 8.775226 4.071888 5.348048 19 C 8.188817 11.582905 12.241444 7.976191 9.179781 20 C 3.982842 7.642774 9.471573 4.748528 6.060825 21 C 4.699231 8.734592 10.828703 6.071189 7.054605 22 C 6.073790 9.959863 11.624016 6.958101 7.965379 23 C 6.764639 10.225721 11.203585 6.762862 8.012616 24 C 6.297183 9.316311 9.898052 5.606429 7.152787 25 C 4.981853 7.997007 8.961773 4.468573 6.129233 26 C 5.268047 2.374854 3.627100 2.359877 3.018023 27 C 6.424984 3.624344 2.348518 2.650415 3.665976 28 C 7.595441 4.078148 1.344877 4.036061 4.683517 29 C 7.844196 3.617350 2.352990 4.949816 5.155647 30 C 6.931982 2.343691 3.610253 4.800007 4.714656 31 C 5.611610 1.354405 4.068872 3.688157 3.682261 32 H 8.007394 6.918962 6.822112 4.796757 3.125431 33 H 6.776559 3.411422 5.104373 4.321792 2.136015 34 H 4.098945 4.781202 5.739745 0.978005 3.250549 35 H 2.845903 2.293064 6.231639 3.357381 4.114001 36 H 2.448585 7.257565 10.605828 6.040643 6.851389 37 H 4.423415 8.746497 11.360323 6.573839 7.304425 38 H 6.770044 10.822222 12.672829 7.979130 8.813164 39 H 7.122444 9.754985 9.734823 5.794615 7.480882 40 H 4.926435 7.376975 7.951908 3.621664 5.633252 41 H 6.560960 4.513716 2.589531 2.251246 3.783074 42 H 8.877655 4.504695 2.597853 5.994211 6.125083 43 H 7.374435 2.555527 4.510091 5.769580 5.443731 44 H 4.150540 2.316482 6.159698 3.361969 2.072168 45 H 3.497501 3.846202 6.772739 2.721004 2.044634 46 H 4.208429 4.651655 5.471218 2.630914 5.190211 47 H 3.463453 4.388798 6.572842 3.945899 5.962668 48 H 4.611345 3.467371 4.882065 3.365836 5.263456 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453170 6.446446 0.000000 9 N 9.195193 11.291045 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976966 0.000000 11 C 2.203531 1.322417 5.676945 11.357495 2.087277 12 C 2.435020 3.603344 3.376470 10.049069 3.473956 13 C 3.297837 4.422841 2.970388 10.011481 4.295829 14 C 4.612205 5.903747 2.477552 10.051258 5.733745 15 C 5.743676 6.945894 3.172158 10.364922 6.792776 16 C 4.718333 6.437775 1.305080 8.894082 5.991829 17 C 6.039470 8.044884 2.306741 7.760520 7.355134 18 C 5.253672 7.379283 1.378673 6.862443 6.561288 19 C 8.261959 10.414782 6.486626 1.163221 9.128217 20 C 5.644392 7.883952 2.462906 5.393103 6.870786 21 C 6.556472 8.808035 3.732667 4.832395 7.737594 22 C 7.281702 9.533493 4.877862 3.510317 8.356403 23 C 7.207977 9.424040 5.089849 2.592209 8.192311 24 C 6.386193 8.563562 4.252125 3.510803 7.374328 25 C 5.553123 7.755992 2.871229 4.833460 6.673564 26 C 4.022922 4.382443 4.426894 11.345019 4.658941 27 C 4.396815 4.502871 5.181687 11.508508 4.787221 28 C 5.482373 5.080275 6.531168 12.821379 5.634342 29 C 6.174998 5.529933 7.207920 13.914750 6.305107 30 C 5.915482 5.427834 6.690448 13.789887 6.207681 31 C 4.908421 4.873090 5.365949 12.571716 5.433809 32 H 2.101073 2.151185 6.371526 9.685076 1.081949 33 H 3.232397 2.149346 6.170077 12.300215 3.147145 34 H 3.262988 5.058673 1.906683 8.162996 4.411181 35 H 5.086793 6.131006 3.322073 10.947745 6.144425 36 H 6.909684 8.933019 3.350807 7.717457 8.208762 37 H 6.923355 9.125851 4.073572 5.635903 8.126853 38 H 8.111548 10.342306 5.835941 3.493280 9.153719 39 H 6.646458 8.714831 4.891956 3.494491 7.516595 40 H 5.143479 7.243512 2.525532 5.647319 6.242312 41 H 4.188387 4.577618 4.923449 10.698684 4.595712 42 H 7.122842 6.256747 8.280926 14.915685 7.130711 43 H 6.712450 6.093331 7.452644 14.704482 6.974824 44 H 3.262907 3.954962 4.085773 10.978658 4.118102 45 H 2.525577 4.187330 2.767133 9.223479 3.752853 46 H 5.648025 6.985957 2.990079 9.638174 6.684026 47 H 6.642924 7.932709 3.470428 10.546529 7.753031 48 H 6.086531 6.954893 4.179186 11.326877 6.993608 11 12 13 14 15 11 C 0.000000 12 C 2.523812 0.000000 13 C 3.393197 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534456 0.000000 16 C 5.454658 2.969537 2.522564 1.504346 2.481243 17 C 7.214655 4.789602 4.817675 3.915578 4.672490 18 C 6.681418 4.387828 4.270035 3.670744 4.346646 19 C 10.395021 8.971939 8.927795 8.919860 9.263346 20 C 7.400807 5.369040 5.282673 4.933506 5.478252 21 C 8.387389 6.411947 6.528230 6.146275 6.769017 22 C 9.269622 7.492034 7.594789 7.344569 7.885165 23 C 9.276118 7.683354 7.628816 7.543311 7.934251 24 C 8.393911 6.839648 6.597714 6.599000 6.872950 25 C 7.415355 5.641180 5.342524 5.237036 5.562511 26 C 3.319385 2.518485 1.525003 2.538030 2.997901 27 C 3.752907 3.588085 2.534632 3.622768 3.664269 28 C 4.416901 4.729877 3.809715 4.770088 4.655181 29 C 4.715342 5.090191 4.354572 5.125931 5.093296 30 C 4.371703 4.400241 3.851727 4.424443 4.633988 31 C 3.675728 3.114050 2.564714 3.127955 3.614828 32 H 3.132262 4.460887 5.220183 6.637871 7.643565 33 H 1.081054 2.858608 3.601949 4.874273 5.925683 34 H 4.415402 2.666154 1.923662 2.470066 3.065426 35 H 4.905722 2.736070 2.168890 1.093359 2.154218 36 H 8.131746 5.747513 5.876967 4.951734 5.671612 37 H 8.626160 6.565055 6.820638 6.312884 7.046718 38 H 10.104679 8.352792 8.556342 8.275266 8.863516 39 H 8.646888 7.296782 6.938817 7.074682 7.214834 40 H 6.870041 5.155152 4.626911 4.613646 4.791288 41 H 4.048385 3.828852 2.726276 3.862660 3.817576 42 H 5.548019 6.138499 5.438464 6.176493 6.056580 43 H 5.012768 5.081102 4.701143 5.099714 5.346360 44 H 2.716849 1.091089 2.189667 2.811056 4.223241 45 H 3.299420 1.091275 2.177361 2.733014 4.179113 46 H 6.091924 4.227433 2.788683 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883061 4.241218 2.831614 2.175069 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610884 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270246 1.428988 2.800894 24 C 5.545500 4.944598 3.764677 2.452392 2.425339 25 C 4.161962 3.764133 2.486921 3.718334 1.402661 26 C 3.865292 6.247897 5.756038 10.290121 6.762855 27 C 4.871987 7.236019 6.550082 10.519076 7.365223 28 C 6.126774 8.529389 7.903098 11.853117 8.744970 29 C 6.579279 8.992583 8.553286 12.906807 9.546380 30 C 5.875484 8.224553 7.967919 12.730611 9.097343 31 C 4.534395 6.862933 6.616159 11.491483 7.769962 32 H 6.778170 7.957577 7.075173 8.929968 7.175079 33 H 5.731470 7.623110 7.225674 11.307618 8.093148 34 H 2.422946 4.172684 3.157575 7.099719 3.771672 35 H 2.119445 4.264707 4.333194 9.802782 5.702967 36 H 3.491695 1.080606 2.216050 6.607639 2.940760 37 H 4.829002 2.741402 2.729876 4.583035 2.163415 38 H 6.866382 5.069098 4.648070 2.675523 3.408055 39 H 6.187485 5.883559 4.634032 2.675960 3.408626 40 H 3.784552 4.035320 2.687871 4.592395 2.152637 41 H 4.887959 7.130612 6.268943 9.752235 6.897209 42 H 7.643356 10.059208 9.629526 13.923760 10.616396 43 H 6.521888 8.787659 8.671985 13.627034 9.876255 44 H 3.379666 5.139496 5.008733 9.885145 6.130622 45 H 2.556784 3.927400 3.540340 8.132660 4.485839 46 H 2.766979 4.796033 4.187502 8.573734 5.083868 47 H 2.690396 4.482049 4.395355 9.435950 5.582079 48 H 3.436364 5.706821 5.403157 10.241467 6.526138 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402906 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036285 9.077189 9.030877 7.922133 6.712020 27 C 8.697887 9.605019 9.358664 8.136320 7.052374 28 C 10.081134 10.988224 10.717042 9.472504 8.413203 29 C 10.846608 11.853378 11.708246 10.518004 9.377266 30 C 10.332296 11.439232 11.457120 10.361432 9.131445 31 C 8.978976 10.109926 10.189645 9.146651 7.884816 32 H 7.951072 8.403128 8.135531 7.371894 6.861246 33 H 9.105943 10.073241 10.138288 9.240074 8.181398 34 H 5.102829 5.998507 5.846028 4.729593 3.535325 35 H 6.804431 8.074365 8.403163 7.546257 6.171280 36 H 2.932176 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411063 3.874975 39 H 3.875474 3.411330 2.158970 1.084780 2.148244 40 H 3.397847 3.874527 3.394850 2.142686 1.084191 41 H 8.247275 9.039776 8.662330 7.388219 6.405601 42 H 11.923664 12.919326 12.745110 11.534156 10.415421 43 H 11.065180 12.224313 12.324939 11.274793 10.012086 44 H 7.095135 8.253864 8.567145 7.790971 6.554607 45 H 5.426217 6.526786 6.825616 6.107206 4.917420 46 H 6.440610 7.428222 7.307481 6.150605 4.920021 47 H 6.779498 7.936328 8.091886 7.127239 5.814862 48 H 7.831915 8.934960 8.934970 7.822189 6.539973 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410275 1.386630 0.000000 29 C 2.829659 2.430629 1.386345 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626944 5.615390 6.434869 7.196410 7.206150 33 H 3.175283 3.709788 4.123688 4.110929 3.623977 34 H 3.195826 3.611667 4.996592 5.879342 5.635646 35 H 2.766340 4.044087 5.002193 5.059994 4.106904 36 H 7.302181 8.312337 9.600647 10.033426 9.220837 37 H 8.340679 9.143711 10.514344 11.166407 10.527602 38 H 10.055525 10.629026 12.014604 12.850498 12.390242 39 H 8.144223 8.173365 9.454810 10.592478 10.577916 40 H 5.893118 6.116807 7.454625 8.467358 8.313462 41 H 2.147791 1.082752 2.148068 3.405817 3.869855 42 H 3.913638 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745972 3.997360 4.938193 4.996124 4.060401 45 H 3.463060 4.490890 5.717373 6.142639 5.438193 46 H 3.324178 3.653376 4.731820 5.436303 5.219634 47 H 4.007287 4.726376 5.636929 5.956818 5.402242 48 H 2.666392 3.192220 3.926273 4.231993 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470675 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042225 4.992271 0.000000 35 H 2.835501 7.123678 4.774888 3.474307 0.000000 36 H 7.861118 8.762419 8.544110 5.215469 5.207899 37 H 9.150540 8.406496 9.278490 5.631189 6.818198 38 H 11.044693 9.158310 10.911229 7.021998 8.942647 39 H 9.440817 7.425714 9.519092 5.018913 8.084032 40 H 7.126586 6.496653 7.598526 2.751771 5.630511 41 H 3.369662 5.280024 4.272479 3.172673 4.523886 42 H 3.390750 7.977463 4.878004 6.933496 6.066768 43 H 2.136516 7.994180 4.119913 6.556854 4.579263 44 H 2.813426 5.156333 2.673250 3.645013 2.556153 45 H 4.109563 4.603404 3.784959 2.558636 3.023077 46 H 4.246814 7.427312 6.271343 2.645521 3.063038 47 H 4.425967 8.601978 6.839906 3.873600 2.512083 48 H 3.062079 7.887284 5.749841 3.741416 2.475636 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456456 0.000000 39 H 6.302987 4.960223 4.307015 0.000000 40 H 4.764243 4.301342 4.959152 2.472216 0.000000 41 H 8.207643 8.803812 10.085509 7.323662 5.425273 42 H 11.096173 12.249451 13.921831 11.567008 9.485167 43 H 9.734956 11.177539 13.144242 11.543280 9.235496 44 H 6.030382 7.107138 9.061138 8.306091 6.113361 45 H 4.832764 5.528908 7.345071 6.678370 4.606637 46 H 5.806946 6.876199 8.453116 6.377321 4.041528 47 H 5.372154 6.964966 8.864998 7.545937 5.158598 48 H 6.702966 8.111889 9.923976 8.087188 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996557 4.538958 0.000000 45 H 4.566476 7.202011 6.089958 1.771772 0.000000 46 H 3.494491 6.390388 6.054164 4.766642 4.410677 47 H 4.896081 6.869825 5.981178 4.904667 4.824810 48 H 3.557392 5.128039 4.538486 4.413754 4.739116 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293247 0.0722058 0.0655519 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1603987686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2423 1733. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000156 0.000000808 0.000000290 2 9 0.000000574 0.000000990 0.000000894 3 9 -0.000000460 0.000000336 -0.000000182 4 8 0.000000111 -0.000000068 -0.000000232 5 7 0.000000961 0.000000168 0.000000010 6 7 0.000000646 -0.000000337 0.000000134 7 7 0.000001087 -0.000000264 0.000000285 8 7 -0.000000459 -0.000000016 -0.000000102 9 7 -0.000000488 -0.000002118 -0.000001195 10 6 0.000001064 -0.000001246 0.000000468 11 6 0.000000801 -0.000000443 0.000000758 12 6 0.000000300 -0.000000115 0.000000290 13 6 0.000000088 0.000000680 -0.000000332 14 6 -0.000000133 0.000000575 0.000000010 15 6 -0.000000316 0.000000786 0.000000002 16 6 0.000000149 0.000000531 0.000000306 17 6 0.000000146 0.000000334 0.000000139 18 6 -0.000000109 -0.000000049 -0.000000157 19 6 -0.000000239 -0.000001657 -0.000000905 20 6 -0.000000074 -0.000000491 -0.000000125 21 6 -0.000000070 -0.000000590 -0.000000683 22 6 0.000000323 -0.000001214 -0.000000630 23 6 -0.000000552 -0.000001233 -0.000000784 24 6 -0.000000452 -0.000001214 -0.000000541 25 6 -0.000000644 -0.000000641 -0.000000471 26 6 -0.000000474 0.000000516 0.000000338 27 6 -0.000000164 0.000000433 -0.000000138 28 6 -0.000000262 0.000000362 0.000000377 29 6 -0.000000176 0.000001032 0.000000232 30 6 0.000000145 0.000001119 0.000000268 31 6 -0.000000046 0.000000764 0.000000860 32 1 0.000001118 -0.000001078 0.000000050 33 1 0.000000924 0.000000160 0.000000612 34 1 -0.000000356 -0.000000429 0.000000375 35 1 -0.000000124 0.000000972 0.000000342 36 1 0.000000120 0.000000320 0.000000157 37 1 0.000000126 -0.000000400 -0.000000161 38 1 0.000000116 -0.000001190 -0.000000552 39 1 -0.000000711 -0.000001340 -0.000000890 40 1 -0.000000626 -0.000000585 -0.000000629 41 1 -0.000000358 0.000000051 -0.000000297 42 1 -0.000000184 0.000001018 0.000000356 43 1 0.000000183 0.000001385 0.000000740 44 1 0.000000563 0.000000633 0.000000470 45 1 0.000000716 0.000000007 0.000000358 46 1 -0.000000944 0.000000581 -0.000000286 47 1 -0.000000969 0.000001025 0.000000035 48 1 -0.000000717 0.000001132 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000845 RMS 0.000000145 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= -6.41D-11 DEPred=-6.46D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.11D-04 DXMaxT set to 7.59D-02 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00176 0.00271 0.00309 0.00398 0.00655 Eigenvalues --- 0.00810 0.00950 0.01246 0.01349 0.01621 Eigenvalues --- 0.01794 0.01889 0.02042 0.02067 0.02080 Eigenvalues --- 0.02128 0.02137 0.02171 0.02173 0.02177 Eigenvalues --- 0.02186 0.02202 0.02207 0.02209 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02283 0.02426 Eigenvalues --- 0.02485 0.02497 0.03097 0.04528 0.04598 Eigenvalues --- 0.04908 0.05123 0.05425 0.05534 0.05607 Eigenvalues --- 0.05631 0.05919 0.06521 0.06582 0.06984 Eigenvalues --- 0.07386 0.08482 0.08538 0.09718 0.12679 Eigenvalues --- 0.15063 0.15574 0.15757 0.15871 0.15952 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16016 0.16041 0.16167 0.16832 0.18263 Eigenvalues --- 0.19023 0.19407 0.20632 0.22020 0.22148 Eigenvalues --- 0.22606 0.22903 0.23305 0.23343 0.23884 Eigenvalues --- 0.24139 0.24332 0.24652 0.24955 0.25007 Eigenvalues --- 0.25051 0.25172 0.25759 0.25887 0.26779 Eigenvalues --- 0.27776 0.28951 0.29340 0.29438 0.30840 Eigenvalues --- 0.31773 0.33388 0.34209 0.34470 0.34546 Eigenvalues --- 0.34567 0.34700 0.34787 0.34832 0.35324 Eigenvalues --- 0.35415 0.35451 0.35479 0.35488 0.35495 Eigenvalues --- 0.35672 0.35860 0.35963 0.36230 0.36398 Eigenvalues --- 0.39860 0.40102 0.40987 0.41655 0.42329 Eigenvalues --- 0.42911 0.43793 0.45359 0.45945 0.46584 Eigenvalues --- 0.46778 0.46833 0.47127 0.47584 0.47652 Eigenvalues --- 0.47876 0.48001 0.50273 0.51421 0.52109 Eigenvalues --- 0.52532 0.54146 0.54525 0.56902 0.59279 Eigenvalues --- 0.62711 0.67531 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.02392711D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75770599D-03 Quartic linear search produced a step of -0.09001. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 -0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 -0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73319 0.00000 -0.00000 0.00000 0.00000 2.73319 R10 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 -0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 -0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 -0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 -0.00000 0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 -0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 R21 2.95950 -0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 -0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 -0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 -0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 -0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 -0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 -0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 -0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 -0.00000 0.00000 -0.00000 1.85589 A3 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 -0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 -0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 -0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96965 A16 1.89703 -0.00000 -0.00000 -0.00000 -0.00000 1.89703 A17 1.85917 -0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 -0.00000 0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 -0.00000 0.00000 0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 0.00000 1.91730 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 -0.00000 -0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A27 1.94747 0.00000 -0.00000 0.00000 0.00000 1.94747 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 -0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 0.00000 1.89040 A33 1.92501 0.00000 -0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 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-0.00000 -0.00000 2.09414 A58 2.09540 0.00000 -0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 -0.00000 0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 -0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 -0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 -0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A70 2.08691 0.00000 -0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 0.00000 2.06957 A73 2.07636 -0.00000 -0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -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 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.295307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979597 6.699422 2 9 0 -1.992918 10.817319 2.790009 3 9 0 2.391713 9.344657 -0.041151 4 8 0 1.083769 8.428156 4.480957 5 7 0 1.110821 11.214838 5.090532 6 7 0 2.126006 10.941465 5.938199 7 7 0 2.680492 12.652134 4.565137 8 7 0 -0.489383 7.380085 6.492352 9 7 0 3.766330 4.199555 11.972114 10 6 0 3.039778 11.828162 5.583295 11 6 0 1.458910 12.232396 4.281689 12 6 0 -0.109643 10.439071 5.114309 13 6 0 -0.053134 9.196320 4.182761 14 6 0 -1.352557 8.344647 4.379814 15 6 0 -1.369933 7.119551 3.456023 16 6 0 -1.475384 7.895772 5.810367 17 6 0 -2.183658 7.277676 8.054402 18 6 0 -0.864064 7.030346 7.772210 19 6 0 2.981151 4.681603 11.262037 20 6 0 0.123592 6.433522 8.681915 21 6 0 -0.110614 6.362689 10.063659 22 6 0 0.819997 5.786796 10.912813 23 6 0 2.016293 5.273468 10.389827 24 6 0 2.265869 5.345475 9.012176 25 6 0 1.325431 5.920777 8.171884 26 6 0 0.072060 9.645868 2.730912 27 6 0 1.188584 9.284519 1.974884 28 6 0 1.303363 9.709067 0.659845 29 6 0 0.339645 10.492822 0.044271 30 6 0 -0.778888 10.860407 0.785721 31 6 0 -0.891554 10.436088 2.100029 32 1 0 3.997585 11.885213 6.083260 33 1 0 0.800369 12.633081 3.523761 34 1 0 0.898011 7.980127 5.330225 35 1 0 -2.210830 8.979671 4.144135 36 1 0 -2.733855 7.070058 8.960983 37 1 0 -1.020705 6.776039 10.485696 38 1 0 0.630799 5.739485 11.979776 39 1 0 3.190799 4.948442 8.607681 40 1 0 1.513913 5.969629 7.105320 41 1 0 1.961102 8.671637 2.422034 42 1 0 0.462825 10.805713 -0.986428 43 1 0 -1.565313 11.471711 0.356976 44 1 0 -0.941784 11.087777 4.836467 45 1 0 -0.251467 10.115228 6.146730 46 1 0 -0.490353 6.497007 3.635661 47 1 0 -2.265420 6.519788 3.637635 48 1 0 -1.371622 7.427558 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246576 4.795847 0.000000 5 N 5.447163 3.883764 5.610029 2.852702 0.000000 6 N 5.939310 5.185755 6.194597 3.086508 1.350509 7 N 7.633141 5.325259 5.678088 4.516481 2.192197 8 N 2.556047 5.270915 7.405871 2.760249 4.385326 9 N 9.349189 12.699401 13.140783 9.010806 10.179494 10 C 7.219444 5.843995 6.182409 4.074452 2.083232 11 C 6.595984 4.017794 5.281676 3.827882 1.345665 12 C 4.088696 3.015322 5.833806 2.422632 1.446344 13 C 4.036804 2.886202 4.882696 1.404117 2.500650 14 C 2.848751 3.008596 5.879159 2.439854 3.848551 15 C 3.715522 3.808566 5.597438 2.963712 5.059362 16 C 1.737196 4.233893 7.161981 2.932581 4.268820 17 C 1.714619 6.346597 9.525987 4.976866 5.927847 18 C 2.543211 6.359073 8.775234 4.071889 5.348042 19 C 8.188816 11.582903 12.241470 7.976200 9.179803 20 C 3.982842 7.642764 9.471587 4.748532 6.060828 21 C 4.699231 8.734575 10.828711 6.071184 7.054591 22 C 6.073790 9.959850 11.624027 6.958099 7.965374 23 C 6.764639 10.225717 11.203608 6.762869 8.012633 24 C 6.297182 9.316315 9.898083 5.606446 7.152822 25 C 4.981852 7.997008 8.961800 4.468590 6.129264 26 C 5.268037 2.374853 3.627100 2.359880 3.018028 27 C 6.424980 3.624343 2.348518 2.650423 3.665984 28 C 7.595435 4.078148 1.344878 4.036069 4.683525 29 C 7.844184 3.617350 2.352990 4.949822 5.155653 30 C 6.931964 2.343692 3.610253 4.800011 4.714660 31 C 5.611591 1.354404 4.068872 3.688158 3.682263 32 H 8.007362 6.918961 6.822145 4.796764 3.125431 33 H 6.776533 3.411427 5.104381 4.321797 2.136015 34 H 4.098939 4.781195 5.739754 0.978005 3.250553 35 H 2.845899 2.293054 6.231633 3.357380 4.114001 36 H 2.448586 7.257539 10.605832 6.040639 6.851359 37 H 4.423415 8.746471 11.360322 6.573827 7.304392 38 H 6.770045 10.822205 12.672836 7.979124 8.813149 39 H 7.122443 9.754996 9.734863 5.794639 7.480934 40 H 4.926433 7.376983 7.951943 3.621693 5.633300 41 H 6.560963 4.513716 2.589530 2.251257 3.783085 42 H 8.877643 4.504696 2.597853 5.994218 6.125090 43 H 7.374413 2.555528 4.510091 5.769582 5.443733 44 H 4.150512 2.316467 6.159694 3.361969 2.072168 45 H 3.497469 3.846188 6.772743 2.721004 2.044633 46 H 4.208442 4.651658 5.471231 2.630916 5.190215 47 H 3.463477 4.388793 6.572842 3.945900 5.962668 48 H 4.611357 3.467377 4.882059 3.365831 5.263456 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446454 0.000000 9 N 9.195223 11.291077 7.632473 0.000000 10 C 1.321805 1.358184 5.750369 9.976999 0.000000 11 C 2.203530 1.322417 5.676953 11.357523 2.087278 12 C 2.435020 3.603345 3.376477 10.049090 3.473956 13 C 3.297839 4.422846 2.970393 10.011492 4.295834 14 C 4.612204 5.903750 2.477552 10.051258 5.733746 15 C 5.743676 6.945902 3.172151 10.364910 6.792780 16 C 4.718326 6.437770 1.305080 8.894082 5.991823 17 C 6.039443 8.044857 2.306741 7.760518 7.355105 18 C 5.253662 7.379275 1.378673 6.862442 6.561278 19 C 8.261984 10.414808 6.486626 1.163221 9.128244 20 C 5.644394 7.883954 2.462906 5.393102 6.870787 21 C 6.556453 8.808016 3.732666 4.832395 7.737572 22 C 7.281693 9.533483 4.877861 3.510317 8.356392 23 C 7.207996 9.424059 5.089848 2.592209 8.192330 24 C 6.386235 8.563605 4.252125 3.510804 7.374373 25 C 5.553159 7.756029 2.871229 4.833460 6.673602 26 C 4.022929 4.382457 4.426897 11.345032 4.658953 27 C 4.396828 4.502891 5.181695 11.508528 4.787240 28 C 5.482388 5.080299 6.531174 12.821402 5.634365 29 C 6.175010 5.529956 7.207924 13.914769 6.305128 30 C 5.915489 5.427852 6.690448 13.789899 6.207695 31 C 4.908424 4.873103 5.365948 12.571725 5.433819 32 H 2.101074 2.151185 6.371532 9.685113 1.081949 33 H 3.232397 2.149346 6.170085 12.300241 3.147146 34 H 3.262993 5.058680 1.906686 8.163005 4.411188 35 H 5.086792 6.131008 3.322074 10.947748 6.144426 36 H 6.909649 8.932983 3.350807 7.717453 8.208724 37 H 6.923315 9.125808 4.073570 5.635903 8.126807 38 H 8.111528 10.342284 5.835940 3.493278 9.153695 39 H 6.646521 8.714898 4.891957 3.494492 7.516665 40 H 5.143537 7.243570 2.525532 5.647320 6.242373 41 H 4.188404 4.577637 4.923462 10.698709 4.595733 42 H 7.122855 6.256772 8.280929 14.915705 7.130733 43 H 6.712455 6.093347 7.452642 14.704492 6.974836 44 H 3.262907 3.954961 4.085780 10.978679 4.118101 45 H 2.525575 4.187328 2.767140 9.223500 3.752851 46 H 5.648028 6.985969 2.990069 9.638158 6.684034 47 H 6.642924 7.932715 3.470421 10.546516 7.753035 48 H 6.086530 6.954901 4.179180 11.326865 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523812 0.000000 13 C 3.393201 1.554156 0.000000 14 C 4.798808 2.543801 1.566102 0.000000 15 C 5.901293 3.918859 2.564192 1.534456 0.000000 16 C 5.454653 2.969531 2.522563 1.504346 2.481244 17 C 7.214632 4.789583 4.817669 3.915578 4.672498 18 C 6.681412 4.387824 4.270035 3.670744 4.346646 19 C 10.395044 8.971957 8.927805 8.919860 9.263335 20 C 7.400810 5.369044 5.282676 4.933506 5.478248 21 C 8.387374 6.411939 6.528226 6.146273 6.769016 22 C 9.269616 7.492033 7.594789 7.344568 7.885160 23 C 9.276136 7.683368 7.628824 7.543311 7.934241 24 C 8.393948 6.839674 6.597729 6.599001 6.872936 25 C 7.415387 5.641204 5.342539 5.237037 5.562498 26 C 3.319396 2.518485 1.525002 2.538028 2.997901 27 C 3.752919 3.588087 2.534633 3.622767 3.664269 28 C 4.416916 4.729877 3.809716 4.770086 4.655182 29 C 4.715356 5.090189 4.354571 5.125928 5.093296 30 C 4.371714 4.400237 3.851725 4.424437 4.633989 31 C 3.675737 3.114045 2.564712 3.127949 3.614828 32 H 3.132262 4.460887 5.220188 6.637872 7.643570 33 H 1.081054 2.858609 3.601954 4.874277 5.925691 34 H 4.415408 2.666156 1.923662 2.470062 3.065419 35 H 4.905724 2.736069 2.168890 1.093359 2.154218 36 H 8.131715 5.747490 5.876960 4.951734 5.671623 37 H 8.626124 6.565032 6.820626 6.312880 7.046720 38 H 10.104662 8.352784 8.556337 8.275264 8.863514 39 H 8.646943 7.296819 6.938839 7.074683 7.214816 40 H 6.870092 5.155188 4.626934 4.613647 4.791269 41 H 4.048397 3.828857 2.726279 3.862662 3.817578 42 H 5.548033 6.138496 5.438463 6.176489 6.056581 43 H 5.012778 5.081096 4.701141 5.099708 5.346360 44 H 2.716848 1.091089 2.189667 2.811054 4.223240 45 H 3.299419 1.091275 2.177360 2.733010 4.179109 46 H 6.091934 4.227435 2.788686 2.170468 1.092470 47 H 6.849768 4.710490 3.514996 2.171235 1.092975 48 H 5.883066 4.241215 2.831611 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028502 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944596 3.764676 2.452392 2.425339 25 C 4.161962 3.764131 2.486920 3.718334 1.402660 26 C 3.865289 6.247891 5.756037 10.290132 6.762858 27 C 4.871989 7.236019 6.550088 10.519094 7.365233 28 C 6.126773 8.529388 7.903102 11.853137 8.744979 29 C 6.579275 8.992576 8.553285 12.906823 9.546385 30 C 5.875477 8.224540 7.967914 12.730621 9.097343 31 C 4.534388 6.862919 6.616152 11.491490 7.769960 32 H 6.778164 7.957547 7.075162 8.929998 7.175079 33 H 5.731467 7.623089 7.225669 11.307640 8.093151 34 H 2.422943 4.172680 3.157575 7.099727 3.771675 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.829000 2.741403 2.729875 4.583036 2.163414 38 H 6.866381 5.069099 4.648069 2.675522 3.408054 39 H 6.187486 5.883556 4.634032 2.675960 3.408626 40 H 3.784551 4.035317 2.687869 4.592396 2.152636 41 H 4.887965 7.130619 6.268954 9.752258 6.897225 42 H 7.643353 10.059202 9.629526 13.923778 10.616402 43 H 6.521879 8.787642 8.671976 13.627042 9.876252 44 H 3.379661 5.139477 5.008730 9.885163 6.130627 45 H 2.556775 3.927375 3.540333 8.132679 4.485843 46 H 2.766979 4.796040 4.187499 8.573719 5.083861 47 H 2.690400 4.482065 4.395358 9.435938 5.582076 48 H 3.436364 5.706828 5.403156 10.241455 6.526132 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036281 9.077189 9.030885 7.922150 6.712035 27 C 8.697890 9.605025 9.358680 8.136344 7.052396 28 C 10.081136 10.988231 10.717059 9.472528 8.413225 29 C 10.846606 11.853380 11.708258 10.518024 9.377284 30 C 10.332289 11.439229 11.457127 10.361447 9.131457 31 C 8.978967 10.109921 10.189650 9.146663 7.884826 32 H 7.951047 8.403115 8.135552 7.371944 6.861287 33 H 9.105931 10.073236 10.138305 9.240107 8.181427 34 H 5.102825 5.998506 5.846035 4.729608 3.535341 35 H 6.804430 8.074365 8.403164 7.546260 6.171283 36 H 2.932176 4.252795 5.275721 5.289049 4.292007 37 H 1.085006 2.132889 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247284 9.039788 8.662351 7.388248 6.405629 42 H 11.923663 12.919329 12.745124 11.534178 10.415439 43 H 11.065169 12.224307 12.324943 11.274805 10.012095 44 H 7.095128 8.253864 8.567159 7.790996 6.554629 45 H 5.426207 6.526784 6.825631 6.107233 4.917445 46 H 6.440606 7.428215 7.307467 6.150586 4.920003 47 H 6.779502 7.936327 8.091876 7.127221 5.814846 48 H 7.831912 8.934955 8.934960 7.822175 6.539961 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724032 2.396917 1.385693 32 H 5.626957 5.615412 6.434896 7.196434 7.206167 33 H 3.175293 3.709798 4.123698 4.110940 3.623989 34 H 3.195828 3.611674 4.996599 5.879347 5.635647 35 H 2.766334 4.044082 5.002185 5.059984 4.106893 36 H 7.302173 8.312336 9.600645 10.033417 9.220821 37 H 8.340667 9.143706 10.514338 11.166395 10.527586 38 H 10.055521 10.629029 12.014606 12.850496 12.390235 39 H 8.144247 8.173397 9.454844 10.592507 10.577939 40 H 5.893141 6.116838 7.454654 8.467383 8.313481 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997357 4.938188 4.996116 4.060391 45 H 3.463059 4.490893 5.717374 6.142637 5.438187 46 H 3.324184 3.653386 4.731831 5.436314 5.219642 47 H 4.007285 4.726375 5.636927 5.956814 5.402237 48 H 2.666388 3.192214 3.926268 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470686 0.000000 33 H 3.117114 4.163235 0.000000 34 H 4.434913 5.042234 4.992276 0.000000 35 H 2.835491 7.123679 4.774892 3.474304 0.000000 36 H 7.861101 8.762379 8.544082 5.215464 5.207897 37 H 9.150522 8.406446 9.278458 5.631179 6.818195 38 H 11.044684 9.158281 10.911214 7.021994 8.942646 39 H 9.440837 7.425793 9.519142 5.018935 8.084036 40 H 7.126602 6.496719 7.598572 2.751799 5.630513 41 H 3.369662 5.280049 4.272486 3.172684 4.523885 42 H 3.390750 7.977490 4.878014 6.933501 6.066758 43 H 2.136516 7.994195 4.119923 6.556854 4.579250 44 H 2.813417 5.156332 2.673249 3.645015 2.556152 45 H 4.109556 4.603402 3.784958 2.558638 3.023074 46 H 4.246820 7.427321 6.271354 2.645515 3.063039 47 H 4.425963 8.601982 6.839911 3.873596 2.512081 48 H 3.062080 7.887288 5.749849 3.741406 2.475636 36 37 38 39 40 36 H 0.000000 37 H 2.312159 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302983 4.960223 4.307014 0.000000 40 H 4.764238 4.301341 4.959151 2.472217 0.000000 41 H 8.207650 8.803812 10.085517 7.323699 5.425310 42 H 11.096165 12.249440 13.921829 11.567039 9.485193 43 H 9.734936 11.177518 13.144231 11.543300 9.235512 44 H 6.030358 7.107117 9.061132 8.306127 6.113394 45 H 4.832735 5.528883 7.345063 6.678409 4.606674 46 H 5.806956 6.876199 8.453111 6.377297 4.041503 47 H 5.372174 6.964978 8.865002 7.545913 5.158572 48 H 6.702977 8.111890 9.923973 8.087170 5.702644 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482629 5.996549 4.538946 0.000000 45 H 4.566483 7.202009 6.089950 1.771773 0.000000 46 H 3.494501 6.390399 6.054171 4.766644 4.410675 47 H 4.896083 6.869821 5.981172 4.904665 4.824806 48 H 3.557385 5.128038 4.538489 4.413752 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655519 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1601230698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000010 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 396. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3362 934. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000030 0.000000724 0.000000292 2 9 0.000000214 0.000001131 0.000000564 3 9 -0.000000516 0.000000327 -0.000000136 4 8 0.000000070 0.000000243 -0.000000637 5 7 0.000000818 -0.000000243 0.000000047 6 7 0.000000751 -0.000000512 0.000000393 7 7 0.000001157 -0.000000574 0.000000281 8 7 -0.000000293 0.000000163 -0.000000250 9 7 -0.000000470 -0.000002028 -0.000001242 10 6 0.000000875 -0.000000856 0.000000152 11 6 0.000000988 -0.000000026 0.000000698 12 6 0.000000423 0.000000101 0.000000407 13 6 -0.000000082 0.000000685 0.000000037 14 6 -0.000000414 0.000000345 0.000000193 15 6 -0.000000543 0.000000860 0.000000067 16 6 -0.000000228 0.000000582 0.000000214 17 6 -0.000000089 0.000000428 0.000000129 18 6 0.000000026 -0.000000076 -0.000000177 19 6 -0.000000256 -0.000001803 -0.000000838 20 6 -0.000000136 -0.000000540 -0.000000298 21 6 -0.000000077 -0.000000590 -0.000000315 22 6 0.000000003 -0.000001099 -0.000000508 23 6 -0.000000374 -0.000001269 -0.000000809 24 6 -0.000000469 -0.000001131 -0.000000783 25 6 -0.000000401 -0.000000745 -0.000000575 26 6 0.000000060 0.000000431 0.000000438 27 6 -0.000000256 0.000000338 0.000000030 28 6 -0.000000271 0.000000502 0.000000115 29 6 -0.000000154 0.000000880 0.000000384 30 6 0.000000071 0.000001105 0.000000513 31 6 0.000000161 0.000001047 0.000000437 32 1 0.000001046 -0.000001168 0.000000036 33 1 0.000000921 0.000000135 0.000000557 34 1 -0.000000205 -0.000000487 0.000000305 35 1 -0.000000070 0.000000852 0.000000459 36 1 0.000000020 0.000000260 0.000000192 37 1 0.000000138 -0.000000435 -0.000000108 38 1 0.000000048 -0.000001171 -0.000000500 39 1 -0.000000633 -0.000001345 -0.000000956 40 1 -0.000000547 -0.000000599 -0.000000591 41 1 -0.000000310 -0.000000031 -0.000000157 42 1 -0.000000177 0.000001014 0.000000380 43 1 0.000000199 0.000001392 0.000000733 44 1 0.000000732 0.000000457 0.000000672 45 1 0.000000646 0.000000085 0.000000358 46 1 -0.000000865 0.000000550 -0.000000264 47 1 -0.000000834 0.000001058 -0.000000002 48 1 -0.000000722 0.000001034 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000090 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= 1.77D-11 DEPred=-2.30D-11 R=-7.73D-01 Trust test=-7.73D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00181 0.00268 0.00307 0.00388 0.00635 Eigenvalues --- 0.00802 0.00947 0.01232 0.01363 0.01620 Eigenvalues --- 0.01795 0.01890 0.02043 0.02067 0.02079 Eigenvalues --- 0.02128 0.02137 0.02172 0.02174 0.02178 Eigenvalues --- 0.02186 0.02202 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02285 0.02417 Eigenvalues --- 0.02485 0.02498 0.03115 0.04532 0.04621 Eigenvalues --- 0.04904 0.05104 0.05436 0.05535 0.05608 Eigenvalues --- 0.05739 0.05921 0.06414 0.06590 0.07005 Eigenvalues --- 0.07400 0.08447 0.08540 0.09737 0.12675 Eigenvalues --- 0.14985 0.15532 0.15757 0.15876 0.15953 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16014 0.16042 0.16147 0.16834 0.18274 Eigenvalues --- 0.18895 0.19368 0.20684 0.22008 0.22064 Eigenvalues --- 0.22539 0.22901 0.23316 0.23388 0.23895 Eigenvalues --- 0.24139 0.24433 0.24660 0.24955 0.25007 Eigenvalues --- 0.25050 0.25227 0.25768 0.25872 0.27056 Eigenvalues --- 0.27836 0.28854 0.29375 0.29538 0.30798 Eigenvalues --- 0.31727 0.33368 0.34247 0.34466 0.34551 Eigenvalues --- 0.34562 0.34696 0.34762 0.34814 0.35325 Eigenvalues --- 0.35415 0.35451 0.35472 0.35489 0.35494 Eigenvalues --- 0.35671 0.35864 0.35960 0.36276 0.36387 Eigenvalues --- 0.39864 0.40065 0.41007 0.41660 0.42322 Eigenvalues --- 0.42910 0.43908 0.45363 0.45846 0.46590 Eigenvalues --- 0.46744 0.46805 0.47147 0.47518 0.47629 Eigenvalues --- 0.47891 0.48005 0.49879 0.51373 0.52132 Eigenvalues --- 0.52515 0.54088 0.54679 0.57044 0.59256 Eigenvalues --- 0.62835 0.67577 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.41453313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81085949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73319 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95950 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96965 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91730 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0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 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0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000001 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=-9.855317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979583 6.699420 2 9 0 -1.992922 10.817325 2.790004 3 9 0 2.391716 9.344653 -0.041141 4 8 0 1.083761 8.428157 4.480957 5 7 0 1.110823 11.214832 5.090534 6 7 0 2.125999 10.941463 5.938214 7 7 0 2.680511 12.652106 4.565130 8 7 0 -0.489388 7.380090 6.492352 9 7 0 3.766344 4.199578 11.972109 10 6 0 3.039781 11.828147 5.583304 11 6 0 1.458927 12.232375 4.281680 12 6 0 -0.109646 10.439073 5.114312 13 6 0 -0.053142 9.196323 4.182764 14 6 0 -1.352566 8.344651 4.379816 15 6 0 -1.369944 7.119556 3.456022 16 6 0 -1.475392 7.895772 5.810367 17 6 0 -2.183664 7.277664 8.054400 18 6 0 -0.864068 7.030343 7.772208 19 6 0 2.981162 4.681620 11.262033 20 6 0 0.123592 6.433523 8.681912 21 6 0 -0.110619 6.362678 10.063655 22 6 0 0.819997 5.786790 10.912809 23 6 0 2.016300 5.273479 10.389822 24 6 0 2.265879 5.345498 9.012174 25 6 0 1.325437 5.920794 8.171881 26 6 0 0.072055 9.645870 2.730915 27 6 0 1.188580 9.284518 1.974890 28 6 0 1.303364 9.709065 0.659851 29 6 0 0.339651 10.492823 0.044275 30 6 0 -0.778884 10.860411 0.785721 31 6 0 -0.891556 10.436093 2.100029 32 1 0 3.997585 11.885197 6.083276 33 1 0 0.800397 12.633054 3.523740 34 1 0 0.898004 7.980126 5.330225 35 1 0 -2.210840 8.979674 4.144140 36 1 0 -2.733860 7.070039 8.960979 37 1 0 -1.020715 6.776016 10.485693 38 1 0 0.630796 5.739471 11.979771 39 1 0 3.190815 4.948478 8.607679 40 1 0 1.513923 5.969656 7.105319 41 1 0 1.961095 8.671634 2.422043 42 1 0 0.462834 10.805713 -0.986424 43 1 0 -1.565306 11.471716 0.356973 44 1 0 -0.941784 11.087784 4.836471 45 1 0 -0.251469 10.115230 6.146733 46 1 0 -0.490364 6.497012 3.635657 47 1 0 -2.265430 6.519793 3.637634 48 1 0 -1.371634 7.427565 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927699 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638887 4.246578 4.795840 0.000000 5 N 5.447175 3.883772 5.610022 2.852696 0.000000 6 N 5.939316 5.185764 6.194602 3.086513 1.350509 7 N 7.633155 5.325268 5.678062 4.516464 2.192197 8 N 2.556047 5.270919 7.405863 2.760245 4.385319 9 N 9.349189 12.699401 13.140760 9.010799 10.179473 10 C 7.219453 5.844005 6.182404 4.074447 2.083232 11 C 6.596000 4.017801 5.281649 3.827863 1.345665 12 C 4.088708 3.015329 5.833803 2.422631 1.446345 13 C 4.036808 2.886204 4.882694 1.404117 2.500648 14 C 2.848751 3.008601 5.879159 2.439854 3.848551 15 C 3.715516 3.808567 5.597436 2.963713 5.059360 16 C 1.737195 4.233900 7.161978 2.932580 4.268821 17 C 1.714619 6.346609 9.525982 4.976866 5.927853 18 C 2.543212 6.359080 8.775226 4.071886 5.348039 19 C 8.188817 11.582904 12.241449 7.976193 9.179784 20 C 3.982842 7.642770 9.471575 4.748527 6.060820 21 C 4.699232 8.734584 10.828701 6.071183 7.054591 22 C 6.073791 9.959857 11.624015 6.958097 7.965369 23 C 6.764639 10.225719 11.203589 6.762863 8.012617 24 C 6.297183 9.316313 9.898060 5.606435 7.152797 25 C 4.981853 7.997008 8.961780 4.468579 6.129242 26 C 5.268041 2.374853 3.627100 2.359877 3.018026 27 C 6.424981 3.624343 2.348518 2.650417 3.665978 28 C 7.595437 4.078148 1.344877 4.036062 4.683519 29 C 7.844190 3.617350 2.352990 4.949817 5.155650 30 C 6.931975 2.343692 3.610253 4.800008 4.714660 31 C 5.611601 1.354404 4.068872 3.688156 3.682265 32 H 8.007367 6.918971 6.822145 4.796761 3.125431 33 H 6.776553 3.411432 5.104337 4.321772 2.136015 34 H 4.098941 4.781200 5.739747 0.978005 3.250549 35 H 2.845900 2.293062 6.231637 3.357382 4.114005 36 H 2.448586 7.257553 10.605827 6.040638 6.851368 37 H 4.423415 8.746485 11.360317 6.573830 7.304402 38 H 6.770045 10.822214 12.672825 7.979124 8.813149 39 H 7.122443 9.754990 9.734835 5.794625 7.480901 40 H 4.926433 7.376978 7.951919 3.621677 5.633270 41 H 6.560959 4.513716 2.589530 2.251250 3.783076 42 H 8.877650 4.504696 2.597853 5.994212 6.125087 43 H 7.374426 2.555528 4.510091 5.769580 5.443735 44 H 4.150529 2.316478 6.159694 3.361969 2.072169 45 H 3.497483 3.846196 6.772739 2.721004 2.044632 46 H 4.208436 4.651658 5.471224 2.630917 5.190212 47 H 3.463469 4.388795 6.572840 3.945900 5.962667 48 H 4.611353 3.467373 4.882060 3.365832 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446441 0.000000 9 N 9.195196 11.291041 7.632473 0.000000 10 C 1.321805 1.358184 5.750358 9.976962 0.000000 11 C 2.203530 1.322417 5.676943 11.357496 2.087278 12 C 2.435019 3.603345 3.376474 10.049078 3.473956 13 C 3.297844 4.422839 2.970389 10.011485 4.295833 14 C 4.612207 5.903747 2.477552 10.051257 5.733746 15 C 5.743680 6.945893 3.172153 10.364915 6.792778 16 C 4.718325 6.437769 1.305080 8.894082 5.991821 17 C 6.039442 8.044864 2.306741 7.760519 7.355106 18 C 5.253655 7.379269 1.378673 6.862442 6.561270 19 C 8.261960 10.414775 6.486626 1.163221 9.128211 20 C 5.644381 7.883940 2.462906 5.393102 6.870771 21 C 6.556446 8.808013 3.732667 4.832395 7.737565 22 C 7.281681 9.533473 4.877861 3.510316 8.356378 23 C 7.207974 9.424031 5.089848 2.592209 8.192301 24 C 6.386205 8.563565 4.252125 3.510804 7.374334 25 C 5.553133 7.755994 2.871229 4.833460 6.673569 26 C 4.022936 4.382447 4.426893 11.345022 4.658954 27 C 4.396835 4.502872 5.181687 11.508512 4.787237 28 C 5.482394 5.080278 6.531168 12.821384 5.634362 29 C 6.175017 5.529942 7.207920 13.914754 6.305128 30 C 5.915496 5.427847 6.690447 13.789890 6.207699 31 C 4.908431 4.873100 5.365948 12.571718 5.433823 32 H 2.101074 2.151185 6.371519 9.685069 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262995 5.058666 1.906682 8.162998 4.411181 35 H 5.086795 6.131012 3.322073 10.947746 6.144429 36 H 6.909650 8.932994 3.350807 7.717455 8.208728 37 H 6.923317 9.125819 4.073571 5.635902 8.126811 38 H 8.111520 10.342280 5.835941 3.493278 9.153686 39 H 6.646484 8.714844 4.891956 3.494492 7.516615 40 H 5.143504 7.243524 2.525531 5.647320 6.242330 41 H 4.188410 4.577613 4.923451 10.698690 4.595727 42 H 7.122862 6.256758 8.280925 14.915689 7.130733 43 H 6.712463 6.093347 7.452643 14.704485 6.974841 44 H 3.262904 3.954966 4.085780 10.978669 4.118102 45 H 2.525568 4.187328 2.767137 9.223490 3.752847 46 H 5.648032 6.985955 2.990073 9.638163 6.684030 47 H 6.642927 7.932708 3.470425 10.546524 7.753033 48 H 6.086536 6.954891 4.179181 11.326868 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798804 2.543804 1.566102 0.000000 15 C 5.901283 3.918860 2.564192 1.534456 0.000000 16 C 5.454653 2.969535 2.522562 1.504346 2.481244 17 C 7.214641 4.789590 4.817670 3.915578 4.672495 18 C 6.681409 4.387824 4.270033 3.670744 4.346646 19 C 10.395019 8.971947 8.927799 8.919860 9.263339 20 C 7.400801 5.369041 5.282673 4.933506 5.478249 21 C 8.387375 6.411942 6.528226 6.146274 6.769016 22 C 9.269610 7.492032 7.594787 7.344568 7.885162 23 C 9.276115 7.683360 7.628818 7.543310 7.934244 24 C 8.393916 6.839660 6.597720 6.599000 6.872941 25 C 7.415359 5.641191 5.342530 5.237036 5.562503 26 C 3.319381 2.518484 1.525002 2.538029 2.997900 27 C 3.752896 3.588085 2.534632 3.622767 3.664268 28 C 4.416892 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090189 4.354571 5.125930 5.093296 30 C 4.371706 4.400239 3.851725 4.424441 4.633989 31 C 3.675731 3.114047 2.564713 3.127953 3.614829 32 H 3.132262 4.460887 5.220189 6.637873 7.643570 33 H 1.081054 2.858610 3.601938 4.874271 5.925675 34 H 4.415394 2.666157 1.923663 2.470064 3.065421 35 H 4.905728 2.736073 2.168891 1.093359 2.154217 36 H 8.131730 5.747499 5.876961 4.951733 5.671619 37 H 8.626138 6.565041 6.820630 6.312881 7.046719 38 H 10.104663 8.352786 8.556338 8.275264 8.863514 39 H 8.646899 7.296800 6.938827 7.074682 7.214822 40 H 6.870052 5.155170 4.626921 4.613645 4.791276 41 H 4.048370 3.828854 2.726277 3.862660 3.817575 42 H 5.548016 6.138496 5.438463 6.176491 6.056580 43 H 5.012775 5.081099 4.701142 5.099712 5.346361 44 H 2.716855 1.091089 2.189668 2.811059 4.223244 45 H 3.299421 1.091275 2.177360 2.733013 4.179111 46 H 6.091919 4.227435 2.788686 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764677 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247892 5.756035 10.290124 6.762854 27 C 4.871986 7.236016 6.550081 10.519079 7.365223 28 C 6.126772 8.529386 7.903096 11.853120 8.744970 29 C 6.579276 8.992578 8.553283 12.906810 9.546380 30 C 5.875481 8.224547 7.967915 12.730613 9.097342 31 C 4.534392 6.862925 6.616154 11.491484 7.769959 32 H 6.778161 7.957545 7.075151 8.929958 7.175059 33 H 5.731468 7.623103 7.225669 11.307617 8.093144 34 H 2.422944 4.172680 3.157572 7.099720 3.771670 35 H 2.119444 4.264705 4.333194 9.802783 5.702967 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887959 7.130612 6.268943 9.752239 6.897211 42 H 7.643354 10.059204 9.629524 13.923763 10.616396 43 H 6.521884 8.787651 8.671980 13.627036 9.876253 44 H 3.379667 5.139488 5.008734 9.885154 6.130626 45 H 2.556780 3.927385 3.540335 8.132669 4.485841 46 H 2.766979 4.796037 4.187499 8.573724 5.083863 47 H 2.690399 4.482061 4.395359 9.435945 5.582079 48 H 3.436364 5.706825 5.403156 10.241458 6.526133 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030878 7.922138 6.712024 27 C 8.697884 9.605017 9.358666 8.136327 7.052380 28 C 10.081130 10.988222 10.717044 9.472510 8.413209 29 C 10.846604 11.853375 11.708247 10.518009 9.377271 30 C 10.332291 11.439229 11.457121 10.361437 9.131448 31 C 8.978971 10.109922 10.189646 9.146655 7.884819 32 H 7.951036 8.403096 8.135518 7.371900 6.861249 33 H 9.105935 10.073234 10.138286 9.240077 8.181401 34 H 5.102824 5.998504 5.846028 4.729598 3.535330 35 H 6.804430 8.074365 8.403163 7.546258 6.171281 36 H 2.932175 4.252795 5.275722 5.289051 4.292008 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662333 7.388227 6.405609 42 H 11.923660 12.919323 12.745111 11.534162 10.415425 43 H 11.065174 12.224309 12.324939 11.274797 10.012089 44 H 7.095133 8.253865 8.567153 7.790985 6.554619 45 H 5.426211 6.526784 6.825623 6.107220 4.917433 46 H 6.440607 7.428216 7.307472 6.150593 4.920009 47 H 6.779502 7.936329 8.091882 7.127230 5.814854 48 H 7.831912 8.934956 8.934963 7.822179 6.539964 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626961 5.615413 6.434898 7.196438 7.206173 33 H 3.175266 3.709759 4.123656 4.110906 3.623967 34 H 3.195827 3.611668 4.996593 5.879343 5.635646 35 H 2.766339 4.044086 5.002190 5.059991 4.106902 36 H 7.302175 8.312334 9.600644 10.033420 9.220829 37 H 8.340670 9.143704 10.514337 11.166398 10.527593 38 H 10.055520 10.629022 12.014600 12.850493 12.390237 39 H 8.144232 8.173376 9.454820 10.592487 10.577924 40 H 5.893127 6.116817 7.454634 8.467366 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997357 4.938189 4.996118 4.060396 45 H 3.463059 4.490890 5.717372 6.142637 5.438190 46 H 3.324182 3.653381 4.731825 5.436309 5.219639 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666388 3.192214 3.926269 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434914 5.042228 4.992259 0.000000 35 H 2.835499 7.123682 4.774895 3.474306 0.000000 36 H 7.861109 8.762378 8.544102 5.215464 5.207898 37 H 9.150530 8.406446 9.278477 5.631181 6.818197 38 H 11.044687 9.158268 10.911219 7.021993 8.942646 39 H 9.440825 7.425737 9.519099 5.018922 8.084034 40 H 7.126592 6.496674 7.598533 2.751782 5.630511 41 H 3.369662 5.280048 4.272447 3.172676 4.523886 42 H 3.390750 7.977494 4.877981 6.933497 6.066765 43 H 2.136516 7.994202 4.119911 6.556854 4.579259 44 H 2.813422 5.156331 2.673260 3.645017 2.556159 45 H 4.109559 4.603397 3.784964 2.558640 3.023078 46 H 4.246818 7.427319 6.271332 2.645516 3.063039 47 H 4.425965 8.601981 6.839899 3.873597 2.512080 48 H 3.062079 7.887290 5.749828 3.741408 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085506 7.323674 5.425286 42 H 11.096168 12.249443 13.921826 11.567018 9.485175 43 H 9.734947 11.177529 13.144235 11.543287 9.235502 44 H 6.030371 7.107128 9.061136 8.306110 6.113379 45 H 4.832746 5.528893 7.345066 6.678390 4.606656 46 H 5.806951 6.876198 8.453112 6.377306 4.041512 47 H 5.372168 6.964975 8.865002 7.545925 5.158585 48 H 6.702973 8.111889 9.923973 8.087175 5.702649 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996552 4.538953 0.000000 45 H 4.566478 7.202009 6.089954 1.771773 0.000000 46 H 3.494495 6.390394 6.054169 4.766647 4.410677 47 H 4.896080 6.869822 5.981175 4.904670 4.824809 48 H 3.557386 5.128038 4.538487 4.413755 4.739113 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293249 0.0722058 0.0655519 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608429296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000005 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 1530. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000077 0.000000763 0.000000458 2 9 0.000000441 0.000001059 0.000000772 3 9 -0.000000477 0.000000334 -0.000000163 4 8 -0.000000054 -0.000000098 -0.000000125 5 7 0.000000722 -0.000000103 0.000000303 6 7 0.000000873 -0.000000603 0.000000204 7 7 0.000001029 -0.000000515 0.000000346 8 7 -0.000000162 -0.000000013 -0.000000034 9 7 -0.000000495 -0.000002064 -0.000001236 10 6 0.000000920 -0.000000885 0.000000242 11 6 0.000000942 -0.000000139 0.000000511 12 6 0.000000521 0.000000049 0.000000283 13 6 0.000000216 0.000000507 0.000000100 14 6 -0.000000121 0.000000463 0.000000194 15 6 -0.000000634 0.000000866 -0.000000018 16 6 -0.000000327 0.000000584 0.000000079 17 6 0.000000011 0.000000359 0.000000035 18 6 -0.000000183 -0.000000122 0.000000103 19 6 -0.000000072 -0.000001841 -0.000000741 20 6 -0.000000173 -0.000000432 -0.000000274 21 6 -0.000000057 -0.000000591 -0.000000478 22 6 -0.000000122 -0.000001008 -0.000000519 23 6 -0.000000447 -0.000001258 -0.000000797 24 6 -0.000000498 -0.000001129 -0.000000943 25 6 -0.000000452 -0.000000717 -0.000000535 26 6 -0.000000159 0.000000556 0.000000117 27 6 -0.000000138 0.000000332 -0.000000094 28 6 -0.000000322 0.000000479 0.000000141 29 6 -0.000000104 0.000000929 0.000000269 30 6 0.000000092 0.000001101 0.000000500 31 6 -0.000000034 0.000000897 0.000000529 32 1 0.000001059 -0.000001150 0.000000074 33 1 0.000000957 0.000000198 0.000000620 34 1 -0.000000327 -0.000000202 0.000000060 35 1 -0.000000025 0.000001034 0.000000350 36 1 0.000000077 0.000000291 0.000000138 37 1 0.000000169 -0.000000431 -0.000000110 38 1 0.000000068 -0.000001175 -0.000000470 39 1 -0.000000605 -0.000001390 -0.000000943 40 1 -0.000000537 -0.000000644 -0.000000575 41 1 -0.000000419 0.000000083 -0.000000208 42 1 -0.000000173 0.000001028 0.000000355 43 1 0.000000172 0.000001404 0.000000736 44 1 0.000000603 0.000000508 0.000000555 45 1 0.000000555 0.000000066 0.000000378 46 1 -0.000000832 0.000000563 -0.000000233 47 1 -0.000000838 0.000001044 0.000000001 48 1 -0.000000717 0.000001013 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000072 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -3.64D-12 DEPred=-9.86D-12 R= 3.69D-01 Trust test= 3.69D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00179 0.00269 0.00306 0.00394 0.00601 Eigenvalues --- 0.00805 0.00950 0.01239 0.01350 0.01620 Eigenvalues --- 0.01794 0.01891 0.02043 0.02067 0.02080 Eigenvalues --- 0.02128 0.02138 0.02173 0.02174 0.02180 Eigenvalues --- 0.02186 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02287 0.02423 Eigenvalues --- 0.02485 0.02499 0.03100 0.04557 0.04608 Eigenvalues --- 0.04903 0.05087 0.05405 0.05535 0.05602 Eigenvalues --- 0.05662 0.05934 0.06554 0.06594 0.06997 Eigenvalues --- 0.07406 0.08497 0.08544 0.09735 0.12662 Eigenvalues --- 0.14914 0.15553 0.15766 0.15893 0.15955 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16012 Eigenvalues --- 0.16014 0.16044 0.16132 0.16834 0.18314 Eigenvalues --- 0.18998 0.19439 0.20695 0.22025 0.22146 Eigenvalues --- 0.22665 0.22903 0.23314 0.23395 0.23904 Eigenvalues --- 0.24176 0.24384 0.24665 0.24952 0.25002 Eigenvalues --- 0.25059 0.25282 0.25767 0.25886 0.26956 Eigenvalues --- 0.27878 0.28927 0.29380 0.29461 0.30833 Eigenvalues --- 0.31771 0.33354 0.34254 0.34464 0.34554 Eigenvalues --- 0.34564 0.34701 0.34786 0.34814 0.35325 Eigenvalues --- 0.35415 0.35452 0.35472 0.35489 0.35492 Eigenvalues --- 0.35670 0.35860 0.35963 0.36310 0.36394 Eigenvalues --- 0.39886 0.39999 0.41049 0.41663 0.42326 Eigenvalues --- 0.42895 0.43906 0.45365 0.45848 0.46573 Eigenvalues --- 0.46759 0.46825 0.47183 0.47470 0.47640 Eigenvalues --- 0.47909 0.48014 0.49504 0.51382 0.52139 Eigenvalues --- 0.52609 0.54033 0.54757 0.57075 0.59252 Eigenvalues --- 0.62699 0.67613 1.26075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.08917252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78843617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95950 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94747 0.00000 0.00000 0.00000 0.00000 1.94747 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D12 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D13 0.03876 -0.00000 0.00000 -0.00000 -0.00000 0.03875 D14 -1.55417 -0.00000 0.00000 0.00001 0.00001 -1.55416 D15 2.58286 -0.00000 0.00000 0.00001 0.00001 2.58287 D16 0.54443 0.00000 0.00000 0.00001 0.00001 0.54444 D17 1.55515 0.00000 0.00000 0.00001 0.00001 1.55516 D18 -0.59101 0.00000 0.00000 0.00001 0.00001 -0.59100 D19 -2.62945 0.00000 0.00000 0.00001 0.00001 -2.62943 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D23 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D24 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 -0.00849 -0.00000 0.00000 0.00000 0.00000 -0.00849 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12395 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01392 D29 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D30 0.92994 0.00000 0.00000 0.00000 0.00000 0.92995 D31 3.04441 0.00000 0.00000 0.00000 0.00000 3.04441 D32 -1.12461 -0.00000 0.00000 -0.00000 -0.00000 -1.12461 D33 3.05824 0.00000 0.00000 0.00000 0.00000 3.05824 D34 -1.11048 0.00000 0.00000 0.00000 0.00000 -1.11048 D35 1.00368 -0.00000 0.00000 -0.00000 -0.00000 1.00368 D36 -1.13816 0.00000 0.00000 0.00000 0.00000 -1.13815 D37 0.97631 0.00000 0.00000 -0.00000 -0.00000 0.97631 D38 3.09047 -0.00000 0.00000 -0.00000 -0.00000 3.09047 D39 -1.05822 -0.00000 0.00000 0.00000 0.00000 -1.05822 D40 1.07149 -0.00000 0.00000 0.00000 0.00000 1.07149 D41 3.13556 -0.00000 0.00000 0.00000 0.00000 3.13556 D42 3.11567 -0.00000 0.00000 0.00000 0.00000 3.11568 D43 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03780 D44 1.02627 -0.00000 0.00000 0.00000 0.00000 1.02627 D45 1.00820 0.00000 0.00000 0.00000 0.00000 1.00820 D46 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D47 -1.08121 0.00000 0.00000 0.00000 0.00000 -1.08120 D48 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01076 D49 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D50 2.07160 0.00000 0.00000 0.00000 0.00000 2.07161 D51 -1.05706 0.00000 0.00000 0.00000 0.00000 -1.05705 D52 -2.10959 -0.00000 0.00000 -0.00000 -0.00000 -2.10959 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00843 0.00000 0.00000 0.00000 0.00000 1.00843 D55 3.10329 0.00000 0.00000 0.00000 0.00000 3.10329 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13125 -0.00000 0.00000 0.00000 0.00000 -1.13125 D58 0.96360 0.00000 0.00000 0.00000 0.00000 0.96361 D59 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D60 3.08741 -0.00000 0.00000 -0.00000 -0.00000 3.08741 D61 -1.10092 -0.00000 0.00000 -0.00000 -0.00000 -1.10092 D62 0.98895 -0.00000 0.00000 -0.00000 -0.00000 0.98895 D63 2.36275 -0.00000 0.00000 -0.00002 -0.00002 2.36273 D64 -0.80735 -0.00000 0.00000 -0.00001 -0.00001 -0.80737 D65 -1.76920 -0.00000 0.00000 -0.00002 -0.00002 -1.76922 D66 1.34388 -0.00000 0.00000 -0.00001 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0.00000 3.13960 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 -0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01522 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 -0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00973 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-1.261600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979605 6.699424 2 9 0 -1.992922 10.817314 2.790004 3 9 0 2.391720 9.344666 -0.041146 4 8 0 1.083769 8.428160 4.480959 5 7 0 1.110814 11.214840 5.090533 6 7 0 2.125995 10.941472 5.938209 7 7 0 2.680487 12.652135 4.565141 8 7 0 -0.489384 7.380082 6.492350 9 7 0 3.766329 4.199546 11.972108 10 6 0 3.039767 11.828168 5.583306 11 6 0 1.458906 12.232394 4.281688 12 6 0 -0.109649 10.439071 5.114308 13 6 0 -0.053136 9.196321 4.182761 14 6 0 -1.352556 8.344644 4.379812 15 6 0 -1.369927 7.119546 3.456023 16 6 0 -1.475384 7.895770 5.810366 17 6 0 -2.183655 7.277685 8.054405 18 6 0 -0.864063 7.030348 7.772209 19 6 0 2.981151 4.681596 11.262033 20 6 0 0.123594 6.433522 8.681913 21 6 0 -0.110603 6.362708 10.063660 22 6 0 0.820009 5.786814 10.912814 23 6 0 2.016293 5.273463 10.389823 24 6 0 2.265859 5.345451 9.012170 25 6 0 1.325421 5.920755 8.171878 26 6 0 0.072060 9.645869 2.730912 27 6 0 1.188586 9.284523 1.974886 28 6 0 1.303367 9.709072 0.659847 29 6 0 0.339649 10.492824 0.044272 30 6 0 -0.778888 10.860406 0.785719 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997571 11.885224 6.083276 33 1 0 0.800370 12.633074 3.523754 34 1 0 0.898009 7.980128 5.330226 35 1 0 -2.210832 8.979664 4.144131 36 1 0 -2.733849 7.070070 8.960987 37 1 0 -1.020683 6.776077 10.485700 38 1 0 0.630819 5.739519 11.979779 39 1 0 3.190780 4.948400 8.607672 40 1 0 1.513895 5.969593 7.105312 41 1 0 1.961105 8.671644 2.422038 42 1 0 0.462830 10.805715 -0.986427 43 1 0 -1.565314 11.471707 0.356972 44 1 0 -0.941791 11.087776 4.836465 45 1 0 -0.251473 10.115228 6.146729 46 1 0 -0.490345 6.497005 3.635663 47 1 0 -2.265411 6.519780 3.637633 48 1 0 -1.371614 7.427552 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795847 0.000000 5 N 5.447153 3.883767 5.610027 2.852700 0.000000 6 N 5.939297 5.185758 6.194601 3.086510 1.350509 7 N 7.633130 5.325264 5.678082 4.516476 2.192197 8 N 2.556047 5.270916 7.405870 2.760248 4.385327 9 N 9.349189 12.699404 13.140780 9.010806 10.179498 10 C 7.219431 5.843999 6.182411 4.074452 2.083232 11 C 6.595975 4.017798 5.281668 3.827876 1.345665 12 C 4.088686 3.015324 5.833805 2.422631 1.446345 13 C 4.036800 2.886202 4.882696 1.404117 2.500649 14 C 2.848751 3.008597 5.879160 2.439854 3.848551 15 C 3.715529 3.808568 5.597440 2.963712 5.059361 16 C 1.737196 4.233893 7.161982 2.932580 4.268817 17 C 1.714619 6.346595 9.525986 4.976863 5.927837 18 C 2.543211 6.359073 8.775233 4.071886 5.348037 19 C 8.188817 11.582906 12.241467 7.976200 9.179806 20 C 3.982842 7.642765 9.471585 4.748530 6.060826 21 C 4.699232 8.734570 10.828703 6.071175 7.054575 22 C 6.073791 9.959847 11.624019 6.958092 7.965362 23 C 6.764639 10.225719 11.203604 6.762868 8.012635 24 C 6.297182 9.316322 9.898085 5.606452 7.152838 25 C 4.981851 7.997016 8.961803 4.468597 6.129280 26 C 5.268034 2.374853 3.627100 2.359880 3.018028 27 C 6.424979 3.624343 2.348518 2.650423 3.665982 28 C 7.595434 4.078148 1.344878 4.036068 4.683523 29 C 7.844183 3.617350 2.352990 4.949822 5.155652 30 C 6.931963 2.343692 3.610253 4.800011 4.714660 31 C 5.611589 1.354404 4.068872 3.688158 3.682264 32 H 8.007348 6.918966 6.822151 4.796765 3.125431 33 H 6.776526 3.411431 5.104364 4.321789 2.136015 34 H 4.098936 4.781196 5.739754 0.978005 3.250554 35 H 2.845899 2.293055 6.231633 3.357380 4.114003 36 H 2.448586 7.257537 10.605831 6.040635 6.851348 37 H 4.423416 8.746461 11.360310 6.573813 7.304363 38 H 6.770046 10.822199 12.672825 7.979114 8.813129 39 H 7.122442 9.755008 9.734870 5.794651 7.480962 40 H 4.926431 7.376995 7.951953 3.621711 5.633332 41 H 6.560962 4.513716 2.589530 2.251257 3.783082 42 H 8.877643 4.504696 2.597853 5.994218 6.125089 43 H 7.374412 2.555528 4.510091 5.769583 5.443734 44 H 4.150503 2.316470 6.159693 3.361969 2.072169 45 H 3.497457 3.846190 6.772742 2.721003 2.044633 46 H 4.208449 4.651660 5.471233 2.630916 5.190214 47 H 3.463488 4.388795 6.572844 3.945899 5.962667 48 H 4.611363 3.467379 4.882060 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446453 0.000000 9 N 9.195227 11.291080 7.632474 0.000000 10 C 1.321805 1.358184 5.750369 9.977002 0.000000 11 C 2.203530 1.322417 5.676953 11.357526 2.087278 12 C 2.435020 3.603345 3.376479 10.049094 3.473956 13 C 3.297841 4.422845 2.970393 10.011493 4.295835 14 C 4.612205 5.903750 2.477551 10.051258 5.733746 15 C 5.743678 6.945901 3.172147 10.364904 6.792780 16 C 4.718323 6.437768 1.305080 8.894082 5.991820 17 C 6.039428 8.044846 2.306741 7.760518 7.355091 18 C 5.253655 7.379269 1.378673 6.862442 6.561271 19 C 8.261988 10.414809 6.486626 1.163221 9.128246 20 C 5.644390 7.883950 2.462906 5.393102 6.870782 21 C 6.556431 8.807995 3.732664 4.832395 7.737549 22 C 7.281675 9.533466 4.877860 3.510317 8.356372 23 C 7.207997 9.424058 5.089848 2.592210 8.192330 24 C 6.386255 8.563622 4.252126 3.510804 7.374393 25 C 5.553179 7.756045 2.871231 4.833461 6.673621 26 C 4.022933 4.382457 4.426897 11.345032 4.658956 27 C 4.396832 4.502888 5.181694 11.508527 4.787243 28 C 5.482392 5.080295 6.531174 12.821400 5.634368 29 C 6.175014 5.529955 7.207924 13.914768 6.305131 30 C 5.915493 5.427854 6.690448 13.789900 6.207699 31 C 4.908428 4.873105 5.365948 12.571727 5.433822 32 H 2.101074 2.151185 6.371531 9.685115 1.081949 33 H 3.232397 2.149346 6.170085 12.300244 3.147146 34 H 3.262997 5.058679 1.906684 8.163006 4.411190 35 H 5.086794 6.131011 3.322074 10.947749 6.144428 36 H 6.909632 8.932969 3.350806 7.717452 8.208707 37 H 6.923278 9.125773 4.073567 5.635903 8.126768 38 H 8.111500 10.342256 5.835939 3.493278 9.153663 39 H 6.646556 8.714929 4.891959 3.494492 7.516702 40 H 5.143576 7.243603 2.525535 5.647321 6.242411 41 H 4.188408 4.577632 4.923461 10.698707 4.595735 42 H 7.122860 6.256771 8.280929 14.915704 7.130737 43 H 6.712459 6.093350 7.452642 14.704493 6.974840 44 H 3.262905 3.954963 4.085783 10.978684 4.118101 45 H 2.525572 4.187327 2.767143 9.223506 3.752849 46 H 5.648029 6.985967 2.990064 9.638149 6.684034 47 H 6.642925 7.932714 3.470418 10.546509 7.753035 48 H 6.086532 6.954900 4.179176 11.326858 6.993613 11 12 13 14 15 11 C 0.000000 12 C 2.523812 0.000000 13 C 3.393199 1.554156 0.000000 14 C 4.798808 2.543802 1.566103 0.000000 15 C 5.901291 3.918859 2.564192 1.534456 0.000000 16 C 5.454651 2.969530 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817665 3.915578 4.672502 18 C 6.681408 4.387821 4.270033 3.670743 4.346645 19 C 10.395046 8.971961 8.927806 8.919860 9.263329 20 C 7.400808 5.369044 5.282676 4.933505 5.478245 21 C 8.387358 6.411928 6.528219 6.146271 6.769016 22 C 9.269602 7.492025 7.594783 7.344566 7.885159 23 C 9.276136 7.683371 7.628825 7.543310 7.934235 24 C 8.393963 6.839688 6.597736 6.599001 6.872927 25 C 7.415402 5.641218 5.342547 5.237037 5.562490 26 C 3.319392 2.518484 1.525002 2.538028 2.997902 27 C 3.752912 3.588086 2.534633 3.622768 3.664271 28 C 4.416909 4.729877 3.809716 4.770087 4.655184 29 C 4.715351 5.090189 4.354571 5.125929 5.093299 30 C 4.371713 4.400237 3.851725 4.424439 4.633992 31 C 3.675737 3.114045 2.564712 3.127950 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643571 33 H 1.081054 2.858609 3.601949 4.874276 5.925687 34 H 4.415405 2.666157 1.923662 2.470061 3.065415 35 H 4.905727 2.736071 2.168890 1.093359 2.154217 36 H 8.131705 5.747480 5.876956 4.951734 5.671628 37 H 8.626096 6.565010 6.820614 6.312876 7.046723 38 H 10.104640 8.352770 8.556329 8.275261 8.863514 39 H 8.646970 7.296841 6.938851 7.074685 7.214804 40 H 6.870121 5.155214 4.626950 4.613649 4.791256 41 H 4.048388 3.828856 2.726279 3.862662 3.817578 42 H 5.548029 6.138496 5.438463 6.176490 6.056584 43 H 5.012779 5.081097 4.701141 5.099709 5.346363 44 H 2.716850 1.091089 2.189667 2.811056 4.223242 45 H 3.299419 1.091275 2.177360 2.733011 4.179109 46 H 6.091930 4.227435 2.788687 2.170469 1.092470 47 H 6.849767 4.710491 3.514996 2.171235 1.092975 48 H 5.883064 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327696 5.206788 4.270245 1.428989 2.800893 24 C 5.545501 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764130 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756036 10.290133 6.762857 27 C 4.871989 7.236018 6.550086 10.519093 7.365231 28 C 6.126774 8.529387 7.903101 11.853135 8.744977 29 C 6.579275 8.992575 8.553285 12.906822 9.546384 30 C 5.875478 8.224539 7.967913 12.730622 9.097343 31 C 4.534388 6.862917 6.616152 11.491491 7.769960 32 H 6.778160 7.957532 7.075154 8.929999 7.175073 33 H 5.731465 7.623083 7.225666 11.307642 8.093150 34 H 2.422941 4.172676 3.157572 7.099727 3.771673 35 H 2.119445 4.264705 4.333194 9.802785 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828998 2.741406 2.729875 4.583036 2.163414 38 H 6.866380 5.069100 4.648070 2.675522 3.408054 39 H 6.187487 5.883555 4.634032 2.675960 3.408626 40 H 3.784552 4.035314 2.687868 4.592396 2.152636 41 H 4.887965 7.130618 6.268952 9.752255 6.897222 42 H 7.643353 10.059201 9.629526 13.923777 10.616401 43 H 6.521879 8.787641 8.671976 13.627043 9.876252 44 H 3.379661 5.139470 5.008729 9.885168 6.130628 45 H 2.556773 3.927366 3.540330 8.132684 4.485843 46 H 2.766980 4.796044 4.187498 8.573711 5.083856 47 H 2.690401 4.482072 4.395358 9.435932 5.582073 48 H 3.436365 5.706832 5.403155 10.241449 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036274 9.077183 9.030885 7.922155 6.712041 27 C 8.697882 9.605018 9.358678 8.136348 7.052401 28 C 10.081128 10.988224 10.717057 9.472532 8.413229 29 C 10.846599 11.853374 11.708257 10.518029 9.377288 30 C 10.332283 11.439224 11.457127 10.361452 9.131462 31 C 8.978961 10.109916 10.189650 9.146669 7.884832 32 H 7.951020 8.403091 8.135551 7.371966 6.861307 33 H 9.105917 10.073225 10.138306 9.240120 8.181440 34 H 5.102817 5.998500 5.846034 4.729614 3.535348 35 H 6.804428 8.074364 8.403165 7.546262 6.171285 36 H 2.932178 4.252797 5.275719 5.289046 4.292003 37 H 1.085006 2.132889 3.389729 3.875479 3.404343 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247275 9.039780 8.662348 7.388252 6.405634 42 H 11.923656 12.919323 12.745122 11.534182 10.415443 43 H 11.065164 12.224302 12.324943 11.274810 10.012101 44 H 7.095119 8.253857 8.567163 7.791009 6.554642 45 H 5.426195 6.526776 6.825635 6.107248 4.917461 46 H 6.440605 7.428212 7.307460 6.150575 4.919992 47 H 6.779505 7.936328 8.091870 7.127208 5.814833 48 H 7.831911 8.934952 8.934954 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724032 2.396917 1.385693 32 H 5.626962 5.615417 6.434901 7.196440 7.206173 33 H 3.175284 3.709784 4.123683 4.110928 3.623982 34 H 3.195828 3.611673 4.996598 5.879346 5.635647 35 H 2.766335 4.044083 5.002186 5.059985 4.106894 36 H 7.302171 8.312335 9.600644 10.033416 9.220820 37 H 8.340655 9.143693 10.514326 11.166384 10.527575 38 H 10.055512 10.629018 12.014596 12.850487 12.390227 39 H 8.144257 8.173407 9.454852 10.592516 10.577949 40 H 5.893154 6.116850 7.454665 8.467394 8.313492 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996115 4.060391 45 H 3.463059 4.490892 5.717373 6.142637 5.438187 46 H 3.324186 3.653388 4.731834 5.436317 5.219645 47 H 4.007286 4.726376 5.636929 5.956817 5.402240 48 H 2.666389 3.192215 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470690 0.000000 33 H 3.117109 4.163235 0.000000 34 H 4.434913 5.042236 4.992272 0.000000 35 H 2.835492 7.123681 4.774894 3.474303 0.000000 36 H 7.861099 8.762359 8.544075 5.215460 5.207898 37 H 9.150511 8.406402 9.278434 5.631166 6.818192 38 H 11.044676 9.158245 10.911196 7.021985 8.942645 39 H 9.440847 7.425834 9.519164 5.018946 8.084039 40 H 7.126614 6.496760 7.598596 2.751817 5.630516 41 H 3.369662 5.280053 4.272472 3.172684 4.523885 42 H 3.390750 7.977496 4.878003 6.933501 6.066759 43 H 2.136516 7.994200 4.119920 6.556854 4.579252 44 H 2.813417 5.156331 2.673253 3.645016 2.556156 45 H 4.109556 4.603399 3.784960 2.558640 3.023077 46 H 4.246823 7.427321 6.271348 2.645510 3.063039 47 H 4.425965 8.601983 6.839909 3.873592 2.512080 48 H 3.062083 7.887291 5.749844 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312167 0.000000 38 H 4.712161 2.456458 0.000000 39 H 6.302979 4.960223 4.307014 0.000000 40 H 4.764232 4.301340 4.959151 2.472218 0.000000 41 H 8.207648 8.803799 10.085506 7.323709 5.425323 42 H 11.096164 12.249429 13.921820 11.567048 9.485202 43 H 9.734935 11.177508 13.144224 11.543310 9.235523 44 H 6.030350 7.107097 9.061120 8.306147 6.113417 45 H 4.832724 5.528859 7.345048 6.678432 4.606701 46 H 5.806961 6.876202 8.453110 6.377282 4.041486 47 H 5.372183 6.964987 8.865007 7.545895 5.158552 48 H 6.702981 8.111891 9.923971 8.087159 5.702632 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482629 5.996549 4.538947 0.000000 45 H 4.566482 7.202008 6.089951 1.771774 0.000000 46 H 3.494502 6.390402 6.054174 4.766645 4.410674 47 H 4.896083 6.869824 5.981175 4.904667 4.824806 48 H 3.557385 5.128041 4.538492 4.413754 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293252 0.0722055 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1602875622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000000 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1154. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3119 1485. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000036 0.000000717 0.000000362 2 9 0.000000292 0.000001117 0.000000590 3 9 -0.000000477 0.000000304 -0.000000147 4 8 -0.000000042 0.000000103 -0.000000460 5 7 0.000000756 -0.000000232 0.000000246 6 7 0.000000693 -0.000000490 0.000000233 7 7 0.000001193 -0.000000549 0.000000285 8 7 -0.000000169 0.000000085 -0.000000199 9 7 -0.000000418 -0.000002062 -0.000001192 10 6 0.000000960 -0.000000853 0.000000219 11 6 0.000000852 -0.000000150 0.000000590 12 6 0.000000560 0.000000236 0.000000346 13 6 -0.000000003 0.000000512 0.000000157 14 6 -0.000000358 0.000000434 0.000000165 15 6 -0.000000624 0.000000897 0.000000058 16 6 -0.000000270 0.000000526 0.000000214 17 6 -0.000000109 0.000000388 0.000000093 18 6 -0.000000019 -0.000000001 -0.000000166 19 6 -0.000000429 -0.000001691 -0.000001020 20 6 -0.000000163 -0.000000505 -0.000000365 21 6 -0.000000037 -0.000000607 -0.000000261 22 6 0.000000011 -0.000001116 -0.000000523 23 6 -0.000000298 -0.000001307 -0.000000764 24 6 -0.000000474 -0.000001127 -0.000000710 25 6 -0.000000382 -0.000000766 -0.000000566 26 6 0.000000053 0.000000464 0.000000343 27 6 -0.000000268 0.000000307 0.000000089 28 6 -0.000000285 0.000000529 0.000000053 29 6 -0.000000139 0.000000889 0.000000356 30 6 0.000000052 0.000001091 0.000000588 31 6 0.000000082 0.000001001 0.000000438 32 1 0.000001075 -0.000001168 0.000000066 33 1 0.000000941 0.000000175 0.000000590 34 1 -0.000000134 -0.000000356 0.000000075 35 1 -0.000000067 0.000000903 0.000000445 36 1 -0.000000004 0.000000274 0.000000188 37 1 0.000000127 -0.000000447 -0.000000097 38 1 0.000000027 -0.000001169 -0.000000511 39 1 -0.000000637 -0.000001335 -0.000000968 40 1 -0.000000519 -0.000000598 -0.000000591 41 1 -0.000000327 -0.000000018 -0.000000148 42 1 -0.000000175 0.000001022 0.000000368 43 1 0.000000199 0.000001393 0.000000734 44 1 0.000000687 0.000000467 0.000000670 45 1 0.000000588 0.000000081 0.000000321 46 1 -0.000000832 0.000000547 -0.000000236 47 1 -0.000000812 0.000001062 -0.000000001 48 1 -0.000000717 0.000001020 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000069 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= -1.36D-11 DEPred=-1.26D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00263 0.00307 0.00390 0.00599 Eigenvalues --- 0.00798 0.00945 0.01218 0.01361 0.01619 Eigenvalues --- 0.01795 0.01891 0.02043 0.02067 0.02079 Eigenvalues --- 0.02128 0.02137 0.02173 0.02174 0.02181 Eigenvalues --- 0.02187 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02289 0.02416 Eigenvalues --- 0.02484 0.02500 0.03108 0.04549 0.04627 Eigenvalues --- 0.04887 0.05083 0.05416 0.05536 0.05600 Eigenvalues --- 0.05740 0.05936 0.06468 0.06598 0.07027 Eigenvalues --- 0.07419 0.08465 0.08535 0.09742 0.12660 Eigenvalues --- 0.14938 0.15529 0.15765 0.15896 0.15954 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16010 Eigenvalues --- 0.16015 0.16046 0.16126 0.16827 0.18308 Eigenvalues --- 0.18880 0.19412 0.20684 0.22016 0.22070 Eigenvalues --- 0.22579 0.22898 0.23329 0.23418 0.23912 Eigenvalues --- 0.24176 0.24433 0.24674 0.24948 0.24998 Eigenvalues --- 0.25058 0.25332 0.25770 0.25872 0.27122 Eigenvalues --- 0.27925 0.28895 0.29391 0.29547 0.30811 Eigenvalues --- 0.31792 0.33352 0.34286 0.34461 0.34556 Eigenvalues --- 0.34567 0.34692 0.34770 0.34807 0.35326 Eigenvalues --- 0.35415 0.35452 0.35476 0.35489 0.35492 Eigenvalues --- 0.35671 0.35861 0.35961 0.36327 0.36422 Eigenvalues --- 0.39907 0.39940 0.40991 0.41669 0.42317 Eigenvalues --- 0.42894 0.43938 0.45366 0.45805 0.46571 Eigenvalues --- 0.46749 0.46813 0.47222 0.47447 0.47645 Eigenvalues --- 0.47916 0.48018 0.49328 0.51356 0.52126 Eigenvalues --- 0.52633 0.53994 0.54840 0.57122 0.59253 Eigenvalues --- 0.62795 0.67607 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.91250999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83874681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95950 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94747 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 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D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.086942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979592 6.699423 2 9 0 -1.992925 10.817321 2.790002 3 9 0 2.391716 9.344655 -0.041141 4 8 0 1.083761 8.428161 4.480959 5 7 0 1.110820 11.214834 5.090535 6 7 0 2.125989 10.941469 5.938226 7 7 0 2.680515 12.652103 4.565134 8 7 0 -0.489388 7.380089 6.492351 9 7 0 3.766344 4.199571 11.972104 10 6 0 3.039775 11.828150 5.583317 11 6 0 1.458932 12.232370 4.281677 12 6 0 -0.109650 10.439076 5.114309 13 6 0 -0.053143 9.196324 4.182763 14 6 0 -1.352565 8.344650 4.379815 15 6 0 -1.369939 7.119554 3.456023 16 6 0 -1.475391 7.895773 5.810367 17 6 0 -2.183662 7.277672 8.054402 18 6 0 -0.864067 7.030346 7.772208 19 6 0 2.981162 4.681615 11.262029 20 6 0 0.123592 6.433524 8.681911 21 6 0 -0.110615 6.362683 10.063655 22 6 0 0.820000 5.786793 10.912808 23 6 0 2.016300 5.273476 10.389819 24 6 0 2.265877 5.345491 9.012170 25 6 0 1.325435 5.920790 8.171879 26 6 0 0.072054 9.645870 2.730914 27 6 0 1.188580 9.284519 1.974890 28 6 0 1.303364 9.709066 0.659851 29 6 0 0.339649 10.492821 0.044274 30 6 0 -0.778887 10.860407 0.785719 31 6 0 -0.891558 10.436090 2.100027 32 1 0 3.997574 11.885203 6.083297 33 1 0 0.800409 12.633044 3.523728 34 1 0 0.898003 7.980128 5.330226 35 1 0 -2.210840 8.979671 4.144137 36 1 0 -2.733857 7.070050 8.960983 37 1 0 -1.020708 6.776025 10.485694 38 1 0 0.630802 5.739476 11.979770 39 1 0 3.190810 4.948466 8.607673 40 1 0 1.513918 5.969648 7.105315 41 1 0 1.961096 8.671637 2.422043 42 1 0 0.462833 10.805711 -0.986426 43 1 0 -1.565310 11.471711 0.356970 44 1 0 -0.941787 11.087787 4.836466 45 1 0 -0.251476 10.115234 6.146730 46 1 0 -0.490358 6.497012 3.635660 47 1 0 -2.265424 6.519789 3.637635 48 1 0 -1.371628 7.427562 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927694 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246577 4.795841 0.000000 5 N 5.447168 3.883775 5.610024 2.852693 0.000000 6 N 5.939303 5.185767 6.194615 3.086516 1.350509 7 N 7.633147 5.325275 5.678062 4.516457 2.192197 8 N 2.556047 5.270918 7.405863 2.760245 4.385319 9 N 9.349189 12.699401 13.140759 9.010798 10.179475 10 C 7.219441 5.844011 6.182416 4.074445 2.083233 11 C 6.595995 4.017807 5.281642 3.827855 1.345665 12 C 4.088702 3.015328 5.833803 2.422630 1.446345 13 C 4.036805 2.886203 4.882694 1.404117 2.500648 14 C 2.848751 3.008600 5.879159 2.439855 3.848551 15 C 3.715521 3.808566 5.597436 2.963713 5.059359 16 C 1.737195 4.233898 7.161978 2.932580 4.268819 17 C 1.714619 6.346606 9.525981 4.976864 5.927846 18 C 2.543212 6.359079 8.775225 4.071885 5.348036 19 C 8.188817 11.582904 12.241447 7.976192 9.179785 20 C 3.982842 7.642769 9.471574 4.748526 6.060819 21 C 4.699232 8.734582 10.828699 6.071181 7.054587 22 C 6.073791 9.959857 11.624013 6.958094 7.965367 23 C 6.764639 10.225719 11.203588 6.762862 8.012618 24 C 6.297183 9.316313 9.898060 5.606436 7.152801 25 C 4.981852 7.997008 8.961780 4.468580 6.129245 26 C 5.268039 2.374853 3.627100 2.359878 3.018028 27 C 6.424980 3.624343 2.348518 2.650418 3.665979 28 C 7.595436 4.078148 1.344877 4.036063 4.683521 29 C 7.844189 3.617350 2.352990 4.949818 5.155653 30 C 6.931972 2.343692 3.610253 4.800008 4.714663 31 C 5.611598 1.354404 4.068872 3.688157 3.682268 32 H 8.007353 6.918977 6.822163 4.796762 3.125431 33 H 6.776553 3.411439 5.104317 4.321761 2.136015 34 H 4.098939 4.781199 5.739747 0.978005 3.250548 35 H 2.845900 2.293060 6.231636 3.357382 4.114006 36 H 2.448586 7.257550 10.605827 6.040636 6.851360 37 H 4.423416 8.746483 11.360315 6.573826 7.304394 38 H 6.770045 10.822213 12.672823 7.979121 8.813145 39 H 7.122443 9.754992 9.734835 5.794627 7.480908 40 H 4.926433 7.376978 7.951921 3.621680 5.633276 41 H 6.560959 4.513716 2.589530 2.251251 3.783076 42 H 8.877648 4.504696 2.597853 5.994213 6.125090 43 H 7.374423 2.555528 4.510091 5.769580 5.443739 44 H 4.150526 2.316476 6.159692 3.361969 2.072170 45 H 3.497474 3.846193 6.772740 2.721005 2.044632 46 H 4.208441 4.651658 5.471224 2.630916 5.190210 47 H 3.463476 4.388795 6.572839 3.945900 5.962667 48 H 4.611357 3.467374 4.882058 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446439 0.000000 9 N 9.195197 11.291037 7.632473 0.000000 10 C 1.321805 1.358184 5.750355 9.976959 0.000000 11 C 2.203530 1.322417 5.676942 11.357495 2.087278 12 C 2.435019 3.603345 3.376477 10.049084 3.473956 13 C 3.297847 4.422838 2.970390 10.011486 4.295835 14 C 4.612207 5.903746 2.477551 10.051256 5.733746 15 C 5.743682 6.945891 3.172150 10.364908 6.792778 16 C 4.718321 6.437766 1.305080 8.894082 5.991816 17 C 6.039428 8.044855 2.306741 7.760519 7.355093 18 C 5.253647 7.379263 1.378673 6.862442 6.561261 19 C 8.261959 10.414771 6.486625 1.163221 9.128206 20 C 5.644375 7.883934 2.462906 5.393102 6.870763 21 C 6.556436 8.808004 3.732666 4.832395 7.737552 22 C 7.281673 9.533464 4.877861 3.510317 8.356366 23 C 7.207972 9.424026 5.089848 2.592210 8.192296 24 C 6.386210 8.563563 4.252124 3.510804 7.374334 25 C 5.553136 7.755992 2.871228 4.833460 6.673568 26 C 4.022943 4.382449 4.426894 11.345022 4.658961 27 C 4.396845 4.502871 5.181688 11.508512 4.787246 28 C 5.482406 5.080280 6.531168 12.821383 5.634373 29 C 6.175027 5.529948 7.207920 13.914753 6.305140 30 C 5.915505 5.427855 6.690446 13.789890 6.207709 31 C 4.908438 4.873107 5.365947 12.571719 5.433831 32 H 2.101074 2.151185 6.371515 9.685064 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058661 1.906682 8.162998 4.411180 35 H 5.086796 6.131015 3.322073 10.947747 6.144431 36 H 6.909634 8.932984 3.350807 7.717455 8.208712 37 H 6.923301 9.125807 4.073571 5.635903 8.126794 38 H 8.111509 10.342270 5.835941 3.493278 9.153671 39 H 6.646494 8.714845 4.891956 3.494492 7.516620 40 H 5.143514 7.243525 2.525530 5.647320 6.242336 41 H 4.188421 4.577609 4.923451 10.698689 4.595734 42 H 7.122873 6.256764 8.280925 14.915689 7.130746 43 H 6.712470 6.093357 7.452642 14.704485 6.974852 44 H 3.262902 3.954968 4.085785 10.978677 4.118102 45 H 2.525564 4.187328 2.767142 9.223498 3.752845 46 H 5.648034 6.985950 2.990068 9.638155 6.684029 47 H 6.642927 7.932707 3.470422 10.546517 7.753033 48 H 6.086539 6.954890 4.179178 11.326862 6.993613 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393189 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901280 3.918860 2.564192 1.534455 0.000000 16 C 5.454652 2.969534 2.522562 1.504346 2.481244 17 C 7.214637 4.789587 4.817668 3.915578 4.672497 18 C 6.681406 4.387825 4.270032 3.670743 4.346644 19 C 10.395018 8.971952 8.927800 8.919859 9.263333 20 C 7.400798 5.369043 5.282673 4.933505 5.478246 21 C 8.387371 6.411942 6.528225 6.146273 6.769014 22 C 9.269606 7.492034 7.594787 7.344567 7.885158 23 C 9.276113 7.683364 7.628819 7.543309 7.934239 24 C 8.393916 6.839667 6.597722 6.598999 6.872934 25 C 7.415359 5.641197 5.342532 5.237034 5.562497 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752889 3.588085 2.534632 3.622767 3.664267 28 C 4.416887 4.729875 3.809715 4.770086 4.655180 29 C 4.715337 5.090188 4.354571 5.125929 5.093296 30 C 4.371709 4.400238 3.851725 4.424440 4.633989 31 C 3.675734 3.114047 2.564712 3.127952 3.614829 32 H 3.132262 4.460887 5.220192 6.637873 7.643571 33 H 1.081054 2.858610 3.601933 4.874270 5.925670 34 H 4.415389 2.666159 1.923664 2.470063 3.065418 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131724 5.747494 5.876959 4.951734 5.671622 37 H 8.626132 6.565039 6.820628 6.312881 7.046719 38 H 10.104658 8.352787 8.556336 8.275263 8.863511 39 H 8.646902 7.296808 6.938829 7.074680 7.214814 40 H 6.870054 5.155178 4.626924 4.613644 4.791268 41 H 4.048361 3.828854 2.726277 3.862660 3.817574 42 H 5.548016 6.138496 5.438462 6.176490 6.056580 43 H 5.012780 5.081098 4.701141 5.099711 5.346361 44 H 2.716857 1.091089 2.189668 2.811062 4.223246 45 H 3.299422 1.091275 2.177360 2.733012 4.179111 46 H 6.091913 4.227435 2.788686 2.170468 1.092470 47 H 6.849760 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452345 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545499 4.944596 3.764676 2.452393 2.425339 25 C 4.161961 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756034 10.290124 6.762853 27 C 4.871986 7.236015 6.550080 10.519079 7.365223 28 C 6.126772 8.529385 7.903096 11.853119 8.744969 29 C 6.579276 8.992577 8.553282 12.906810 9.546379 30 C 5.875480 8.224545 7.967914 12.730613 9.097341 31 C 4.534390 6.862923 6.616153 11.491484 7.769959 32 H 6.778155 7.957529 7.075140 8.929952 7.175049 33 H 5.731468 7.623102 7.225669 11.307617 8.093144 34 H 2.422943 4.172677 3.157571 7.099720 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702967 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883557 4.634031 2.675960 3.408626 40 H 3.784550 4.035317 2.687869 4.592396 2.152636 41 H 4.887960 7.130611 6.268943 9.752238 6.897211 42 H 7.643353 10.059203 9.629523 13.923763 10.616395 43 H 6.521883 8.787649 8.671979 13.627036 9.876252 44 H 3.379670 5.139488 5.008737 9.885162 6.130631 45 H 2.556779 3.927380 3.540336 8.132677 4.485845 46 H 2.766979 4.796038 4.187497 8.573716 5.083858 47 H 2.690400 4.482065 4.395358 9.435939 5.582076 48 H 3.436364 5.706827 5.403154 10.241452 6.526130 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077185 9.030878 7.922139 6.712025 27 C 8.697882 9.605015 9.358666 8.136327 7.052381 28 C 10.081128 10.988220 10.717044 9.472510 8.413209 29 C 10.846602 11.853374 11.708247 10.518009 9.377271 30 C 10.332290 11.439228 11.457121 10.361437 9.131448 31 C 8.978969 10.109921 10.189646 9.146655 7.884819 32 H 7.951019 8.403080 8.135510 7.371900 6.861248 33 H 9.105934 10.073234 10.138286 9.240077 8.181401 34 H 5.102822 5.998502 5.846028 4.729598 3.535331 35 H 6.804430 8.074365 8.403163 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292008 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247272 9.039774 8.662332 7.388228 6.405610 42 H 11.923659 12.919322 12.745111 11.534162 10.415425 43 H 11.065173 12.224308 12.324939 11.274797 10.012089 44 H 7.095136 8.253869 8.567160 7.790993 6.554627 45 H 5.426212 6.526788 6.825630 6.107230 4.917442 46 H 6.440603 7.428211 7.307465 6.150584 4.920001 47 H 6.779501 7.936326 8.091876 7.127222 5.814847 48 H 7.831910 8.934952 8.934957 7.822172 6.539958 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626970 5.615426 6.434913 7.196453 7.206186 33 H 3.175257 3.709743 4.123640 4.110894 3.623963 34 H 3.195827 3.611669 4.996594 5.879343 5.635647 35 H 2.766338 4.044085 5.002189 5.059990 4.106900 36 H 7.302173 8.312333 9.600643 10.033419 9.220827 37 H 8.340668 9.143702 10.514335 11.166396 10.527591 38 H 10.055518 10.629020 12.014597 12.850491 12.390235 39 H 8.144233 8.173377 9.454821 10.592488 10.577925 40 H 5.893128 6.116819 7.454635 8.467367 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060393 45 H 3.463058 4.490891 5.717372 6.142636 5.438188 46 H 3.324181 3.653381 4.731826 5.436310 5.219640 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192212 3.926268 4.231991 3.842703 31 32 33 34 35 31 C 0.000000 32 H 6.470701 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042228 4.992252 0.000000 35 H 2.835497 7.123683 4.774899 3.474306 0.000000 36 H 7.861107 8.762359 8.544101 5.215461 5.207898 37 H 9.150528 8.406424 9.278476 5.631178 6.818198 38 H 11.044685 9.158248 10.911218 7.021990 8.942647 39 H 9.440826 7.425743 9.519099 5.018924 8.084033 40 H 7.126593 6.496680 7.598533 2.751785 5.630510 41 H 3.369662 5.280059 4.272429 3.172677 4.523886 42 H 3.390750 7.977511 4.877970 6.933497 6.066764 43 H 2.136516 7.994215 4.119912 6.556854 4.579258 44 H 2.813419 5.156331 2.673265 3.645019 2.556162 45 H 4.109557 4.603394 3.784966 2.558643 3.023077 46 H 4.246819 7.427319 6.271323 2.645512 3.063039 47 H 4.425964 8.601981 6.839897 3.873594 2.512080 48 H 3.062079 7.887294 5.749822 3.741405 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207642 8.803804 10.085504 7.323675 5.425288 42 H 11.096167 12.249441 13.921824 11.567018 9.485176 43 H 9.734945 11.177527 13.144234 11.543288 9.235502 44 H 6.030370 7.107130 9.061140 8.306119 6.113387 45 H 4.832740 5.528891 7.345068 6.678402 4.606667 46 H 5.806954 6.876196 8.453107 6.377296 4.041502 47 H 5.372174 6.964976 8.865001 7.545915 5.158575 48 H 6.702976 8.111888 9.923970 8.087166 5.702641 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494494 6.390395 6.054169 4.766648 4.410677 47 H 4.896079 6.869821 5.981175 4.904673 4.824808 48 H 3.557383 5.128037 4.538487 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293249 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610013197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2643 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000146 0.000000739 0.000000451 2 9 0.000000395 0.000001081 0.000000724 3 9 -0.000000488 0.000000332 -0.000000147 4 8 -0.000000121 -0.000000090 -0.000000096 5 7 0.000000613 -0.000000077 0.000000280 6 7 0.000001010 -0.000000717 0.000000358 7 7 0.000000912 -0.000000612 0.000000365 8 7 -0.000000086 0.000000050 -0.000000069 9 7 -0.000000398 -0.000002108 -0.000001150 10 6 0.000000885 -0.000000784 0.000000118 11 6 0.000001125 0.000000028 0.000000434 12 6 0.000000502 -0.000000013 0.000000296 13 6 0.000000229 0.000000388 0.000000180 14 6 -0.000000130 0.000000536 0.000000242 15 6 -0.000000682 0.000000830 -0.000000027 16 6 -0.000000407 0.000000588 -0.000000052 17 6 -0.000000009 0.000000372 0.000000002 18 6 -0.000000310 -0.000000186 0.000000259 19 6 -0.000000424 -0.000001656 -0.000001067 20 6 -0.000000184 -0.000000418 -0.000000281 21 6 -0.000000040 -0.000000629 -0.000000366 22 6 0.000000017 -0.000001051 -0.000000564 23 6 -0.000000316 -0.000001328 -0.000000667 24 6 -0.000000500 -0.000001165 -0.000000772 25 6 -0.000000335 -0.000000760 -0.000000537 26 6 -0.000000058 0.000000553 0.000000107 27 6 -0.000000126 0.000000327 -0.000000108 28 6 -0.000000331 0.000000497 0.000000132 29 6 -0.000000094 0.000000901 0.000000284 30 6 0.000000094 0.000001102 0.000000493 31 6 -0.000000040 0.000000958 0.000000508 32 1 0.000001029 -0.000001175 0.000000074 33 1 0.000000950 0.000000186 0.000000660 34 1 -0.000000313 -0.000000108 -0.000000058 35 1 -0.000000007 0.000001029 0.000000377 36 1 0.000000097 0.000000305 0.000000133 37 1 0.000000167 -0.000000417 -0.000000118 38 1 0.000000047 -0.000001151 -0.000000507 39 1 -0.000000642 -0.000001376 -0.000000964 40 1 -0.000000543 -0.000000652 -0.000000594 41 1 -0.000000417 0.000000080 -0.000000199 42 1 -0.000000178 0.000001031 0.000000360 43 1 0.000000172 0.000001406 0.000000736 44 1 0.000000626 0.000000489 0.000000553 45 1 0.000000529 0.000000068 0.000000409 46 1 -0.000000822 0.000000554 -0.000000229 47 1 -0.000000826 0.000001047 -0.000000000 48 1 -0.000000722 0.000000997 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000621 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 0.000000068 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= 3.64D-11 DEPred=-1.09D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00180 0.00272 0.00305 0.00395 0.00561 Eigenvalues --- 0.00805 0.00950 0.01239 0.01345 0.01621 Eigenvalues --- 0.01795 0.01893 0.02044 0.02067 0.02080 Eigenvalues --- 0.02128 0.02138 0.02173 0.02175 0.02181 Eigenvalues --- 0.02187 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02290 0.02420 Eigenvalues --- 0.02484 0.02500 0.03097 0.04574 0.04617 Eigenvalues --- 0.04895 0.05078 0.05394 0.05536 0.05596 Eigenvalues --- 0.05678 0.05951 0.06583 0.06601 0.07024 Eigenvalues --- 0.07422 0.08492 0.08535 0.09744 0.12649 Eigenvalues --- 0.14893 0.15545 0.15775 0.15905 0.15960 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16016 0.16047 0.16119 0.16828 0.18364 Eigenvalues --- 0.18980 0.19503 0.20694 0.22029 0.22147 Eigenvalues --- 0.22687 0.22897 0.23316 0.23414 0.23905 Eigenvalues --- 0.24196 0.24417 0.24680 0.24948 0.24994 Eigenvalues --- 0.25064 0.25359 0.25769 0.25905 0.27064 Eigenvalues --- 0.27932 0.28919 0.29396 0.29486 0.30822 Eigenvalues --- 0.31836 0.33361 0.34314 0.34460 0.34555 Eigenvalues --- 0.34579 0.34704 0.34782 0.34808 0.35326 Eigenvalues --- 0.35414 0.35453 0.35479 0.35489 0.35493 Eigenvalues --- 0.35671 0.35858 0.35964 0.36352 0.36456 Eigenvalues --- 0.39892 0.39941 0.40939 0.41669 0.42327 Eigenvalues --- 0.42881 0.43955 0.45362 0.45819 0.46572 Eigenvalues --- 0.46758 0.46822 0.47252 0.47430 0.47654 Eigenvalues --- 0.47926 0.48028 0.49129 0.51409 0.52179 Eigenvalues --- 0.52669 0.53949 0.54892 0.57107 0.59229 Eigenvalues --- 0.62628 0.67671 1.26023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.22798610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79910568D-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 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.830151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979610 6.699426 2 9 0 -1.992924 10.817310 2.790001 3 9 0 2.391727 9.344673 -0.041141 4 8 0 1.083770 8.428162 4.480960 5 7 0 1.110809 11.214842 5.090534 6 7 0 2.125990 10.941477 5.938210 7 7 0 2.680478 12.652141 4.565142 8 7 0 -0.489384 7.380078 6.492348 9 7 0 3.766327 4.199538 11.972105 10 6 0 3.039760 11.828176 5.583307 11 6 0 1.458899 12.232397 4.281689 12 6 0 -0.109652 10.439070 5.114309 13 6 0 -0.053136 9.196321 4.182761 14 6 0 -1.352555 8.344641 4.379811 15 6 0 -1.369922 7.119542 3.456022 16 6 0 -1.475384 7.895768 5.810364 17 6 0 -2.183652 7.277691 8.054407 18 6 0 -0.864062 7.030348 7.772209 19 6 0 2.981149 4.681590 11.262030 20 6 0 0.123594 6.433521 8.681913 21 6 0 -0.110593 6.362725 10.063662 22 6 0 0.820018 5.786829 10.912815 23 6 0 2.016292 5.273459 10.389821 24 6 0 2.265849 5.345429 9.012165 25 6 0 1.325413 5.920736 8.171874 26 6 0 0.072060 9.645869 2.730913 27 6 0 1.188589 9.284526 1.974889 28 6 0 1.303372 9.709076 0.659851 29 6 0 0.339653 10.492827 0.044274 30 6 0 -0.778886 10.860405 0.785719 31 6 0 -0.891555 10.436085 2.100026 32 1 0 3.997563 11.885235 6.083278 33 1 0 0.800362 12.633074 3.523754 34 1 0 0.898009 7.980127 5.330226 35 1 0 -2.210832 8.979658 4.144128 36 1 0 -2.733845 7.070079 8.960990 37 1 0 -1.020666 6.776109 10.485703 38 1 0 0.630836 5.739547 11.979782 39 1 0 3.190762 4.948363 8.607665 40 1 0 1.513879 5.969560 7.105306 41 1 0 1.961108 8.671648 2.422042 42 1 0 0.462836 10.805719 -0.986425 43 1 0 -1.565312 11.471705 0.356971 44 1 0 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6.346593 9.525985 4.976861 5.927831 18 C 2.543211 6.359073 8.775232 4.071885 5.348036 19 C 8.188816 11.582907 12.241464 7.976199 9.179811 20 C 3.982842 7.642766 9.471583 4.748529 6.060827 21 C 4.699233 8.734566 10.828696 6.071169 7.054563 22 C 6.073791 9.959844 11.624013 6.958086 7.965353 23 C 6.764638 10.225720 11.203602 6.762868 8.012639 24 C 6.297181 9.316328 9.898088 5.606458 7.152854 25 C 4.981850 7.997022 8.961807 4.468604 6.129297 26 C 5.268032 2.374853 3.627100 2.359880 3.018026 27 C 6.424979 3.624343 2.348518 2.650423 3.665980 28 C 7.595434 4.078148 1.344877 4.036068 4.683520 29 C 7.844183 3.617350 2.352990 4.949822 5.155650 30 C 6.931962 2.343692 3.610253 4.800011 4.714658 31 C 5.611587 1.354404 4.068872 3.688158 3.682263 32 H 8.007342 6.918965 6.822146 4.796766 3.125431 33 H 6.776518 3.411428 5.104361 4.321788 2.136015 34 H 4.098934 4.781197 5.739753 0.978005 3.250556 35 H 2.845898 2.293056 6.231634 3.357381 4.114004 36 H 2.448587 7.257535 10.605830 6.040633 6.851340 37 H 4.423417 8.746452 11.360299 6.573802 7.304340 38 H 6.770047 10.822193 12.672815 7.979105 8.813113 39 H 7.122441 9.755017 9.734877 5.794662 7.480988 40 H 4.926429 7.377005 7.951963 3.621727 5.633361 41 H 6.560961 4.513716 2.589530 2.251256 3.783080 42 H 8.877643 4.504696 2.597853 5.994217 6.125086 43 H 7.374411 2.555528 4.510091 5.769582 5.443732 44 H 4.150493 2.316472 6.159694 3.361969 2.072169 45 H 3.497450 3.846193 6.772740 2.721002 2.044633 46 H 4.208454 4.651662 5.471236 2.630916 5.190214 47 H 3.463496 4.388796 6.572846 3.945899 5.962668 48 H 4.611368 3.467381 4.882062 3.365829 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453180 6.446456 0.000000 9 N 9.195234 11.291088 7.632473 0.000000 10 C 1.321805 1.358184 5.750373 9.977011 0.000000 11 C 2.203531 1.322417 5.676955 11.357532 2.087277 12 C 2.435020 3.603345 3.376480 10.049096 3.473956 13 C 3.297842 4.422845 2.970394 10.011493 4.295835 14 C 4.612206 5.903750 2.477551 10.051256 5.733747 15 C 5.743678 6.945901 3.172144 10.364899 6.792781 16 C 4.718324 6.437767 1.305080 8.894082 5.991820 17 C 6.039423 8.044840 2.306741 7.760518 7.355086 18 C 5.253655 7.379268 1.378673 6.862442 6.561270 19 C 8.261994 10.414817 6.486625 1.163221 9.128254 20 C 5.644392 7.883951 2.462906 5.393102 6.870784 21 C 6.556419 8.807983 3.732663 4.832395 7.737536 22 C 7.281666 9.533456 4.877859 3.510316 8.356362 23 C 7.208003 9.424064 5.089848 2.592209 8.192337 24 C 6.386276 8.563643 4.252127 3.510803 7.374416 25 C 5.553200 7.756065 2.871232 4.833460 6.673644 26 C 4.022932 4.382455 4.426897 11.345032 4.658955 27 C 4.396830 4.502885 5.181694 11.508525 4.787240 28 C 5.482389 5.080291 6.531173 12.821398 5.634364 29 C 6.175012 5.529950 7.207924 13.914766 6.305127 30 C 5.915492 5.427850 6.690448 13.789900 6.207696 31 C 4.908427 4.873102 5.365949 12.571727 5.433821 32 H 2.101074 2.151185 6.371536 9.685127 1.081949 33 H 3.232397 2.149346 6.170086 12.300248 3.147145 34 H 3.263001 5.058682 1.906684 8.163005 4.411194 35 H 5.086795 6.131011 3.322074 10.947749 6.144429 36 H 6.909625 8.932962 3.350806 7.717451 8.208700 37 H 6.923253 9.125747 4.073564 5.635903 8.126741 38 H 8.111482 10.342237 5.835937 3.493278 9.153644 39 H 6.646589 8.714963 4.891961 3.494491 7.516739 40 H 5.143613 7.243637 2.525538 5.647320 6.242450 41 H 4.188406 4.577630 4.923460 10.698705 4.595733 42 H 7.122857 6.256765 8.280929 14.915702 7.130732 43 H 6.712457 6.093346 7.452643 14.704493 6.974837 44 H 3.262905 3.954963 4.085783 10.978685 4.118101 45 H 2.525571 4.187327 2.767144 9.223507 3.752848 46 H 5.648030 6.985967 2.990061 9.638143 6.684035 47 H 6.642926 7.932715 3.470415 10.546503 7.753036 48 H 6.086533 6.954900 4.179174 11.326853 6.993613 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393199 1.554156 0.000000 14 C 4.798807 2.543802 1.566103 0.000000 15 C 5.901291 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969528 2.522561 1.504346 2.481245 17 C 7.214616 4.789569 4.817663 3.915579 4.672505 18 C 6.681406 4.387818 4.270032 3.670743 4.346645 19 C 10.395052 8.971962 8.927806 8.919858 9.263325 20 C 7.400808 5.369043 5.282675 4.933505 5.478243 21 C 8.387346 6.411917 6.528212 6.146269 6.769016 22 C 9.269593 7.492016 7.594778 7.344564 7.885158 23 C 9.276141 7.683372 7.628824 7.543309 7.934231 24 C 8.393980 6.839698 6.597742 6.599002 6.872920 25 C 7.415418 5.641229 5.342553 5.237038 5.562483 26 C 3.319390 2.518484 1.525002 2.538029 2.997903 27 C 3.752910 3.588086 2.534633 3.622768 3.664272 28 C 4.416905 4.729876 3.809715 4.770088 4.655186 29 C 4.715347 5.090189 4.354571 5.125930 5.093301 30 C 4.371710 4.400237 3.851725 4.424440 4.633994 31 C 3.675734 3.114046 2.564712 3.127951 3.614833 32 H 3.132262 4.460887 5.220190 6.637874 7.643572 33 H 1.081054 2.858609 3.601948 4.874275 5.925686 34 H 4.415408 2.666158 1.923663 2.470060 3.065413 35 H 4.905727 2.736072 2.168891 1.093359 2.154217 36 H 8.131697 5.747473 5.876953 4.951734 5.671632 37 H 8.626072 6.564991 6.820602 6.312873 7.046726 38 H 10.104624 8.352757 8.556320 8.275258 8.863514 39 H 8.646998 7.296858 6.938861 7.074686 7.214796 40 H 6.870150 5.155235 4.626963 4.613651 4.791246 41 H 4.048386 3.828855 2.726279 3.862663 3.817579 42 H 5.548025 6.138496 5.438463 6.176491 6.056586 43 H 5.012775 5.081097 4.701141 5.099710 5.346365 44 H 2.716851 1.091089 2.189667 2.811056 4.223243 45 H 3.299420 1.091275 2.177360 2.733012 4.179109 46 H 6.091930 4.227434 2.788687 2.170469 1.092470 47 H 6.849767 4.710491 3.514996 2.171235 1.092975 48 H 5.883064 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161964 3.764128 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756035 10.290132 6.762857 27 C 4.871989 7.236016 6.550085 10.519091 7.365230 28 C 6.126774 8.529386 7.903100 11.853133 8.744976 29 C 6.579276 8.992574 8.553284 12.906821 9.546384 30 C 5.875478 8.224538 7.967913 12.730621 9.097343 31 C 4.534388 6.862916 6.616151 11.491491 7.769959 32 H 6.778161 7.957527 7.075154 8.930009 7.175076 33 H 5.731464 7.623076 7.225664 11.307646 8.093150 34 H 2.422941 4.172674 3.157571 7.099727 3.771672 35 H 2.119445 4.264705 4.333194 9.802785 5.702968 36 H 3.491695 1.080606 2.216049 6.607634 2.940757 37 H 4.828996 2.741410 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648070 2.675522 3.408054 39 H 6.187488 5.883553 4.634031 2.675960 3.408626 40 H 3.784554 4.035311 2.687868 4.592396 2.152636 41 H 4.887965 7.130616 6.268951 9.752253 6.897221 42 H 7.643354 10.059201 9.629525 13.923775 10.616400 43 H 6.521880 8.787640 8.671976 13.627043 9.876252 44 H 3.379658 5.139462 5.008725 9.885168 6.130626 45 H 2.556773 3.927359 3.540327 8.132684 4.485842 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482078 4.395359 9.435927 5.582072 48 H 3.436365 5.706834 5.403155 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077178 9.030885 7.922160 6.712047 27 C 8.697876 9.605012 9.358677 8.136352 7.052406 28 C 10.081122 10.988218 10.717055 9.472536 8.413234 29 C 10.846594 11.853369 11.708256 10.518033 9.377293 30 C 10.332278 11.439220 11.457127 10.361457 9.131467 31 C 8.978956 10.109911 10.189650 9.146674 7.884837 32 H 7.951007 8.403081 8.135559 7.371992 6.861332 33 H 9.105906 10.073217 10.138309 9.240135 8.181454 34 H 5.102811 5.998495 5.846034 4.729619 3.535355 35 H 6.804427 8.074363 8.403164 7.546263 6.171286 36 H 2.932181 4.252799 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247268 9.039773 8.662346 7.388256 6.405638 42 H 11.923650 12.919317 12.745121 11.534185 10.415447 43 H 11.065159 12.224298 12.324943 11.274815 10.012106 44 H 7.095107 8.253848 8.567163 7.791018 6.554652 45 H 5.426183 6.526767 6.825635 6.107258 4.917472 46 H 6.440605 7.428210 7.307455 6.150566 4.919984 47 H 6.779509 7.936330 8.091866 7.127199 5.814824 48 H 7.831911 8.934951 8.934950 7.822160 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626960 5.615414 6.434897 7.196435 7.206169 33 H 3.175282 3.709781 4.123679 4.110923 3.623978 34 H 3.195828 3.611673 4.996598 5.879346 5.635647 35 H 2.766335 4.044083 5.002186 5.059986 4.106895 36 H 7.302169 8.312333 9.600643 10.033415 9.220819 37 H 8.340644 9.143682 10.514315 11.166374 10.527565 38 H 10.055503 10.629009 12.014587 12.850478 12.390219 39 H 8.144267 8.173416 9.454860 10.592524 10.577958 40 H 5.893166 6.116861 7.454675 8.467404 8.313502 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997358 4.938189 4.996117 4.060393 45 H 3.463059 4.490891 5.717373 6.142637 5.438188 46 H 3.324188 3.653390 4.731836 5.436320 5.219648 47 H 4.007287 4.726378 5.636931 5.956819 5.402242 48 H 2.666391 3.192216 3.926273 4.231997 3.842711 31 32 33 34 35 31 C 0.000000 32 H 6.470689 0.000000 33 H 3.117106 4.163235 0.000000 34 H 4.434913 5.042240 4.992273 0.000000 35 H 2.835493 7.123682 4.774893 3.474303 0.000000 36 H 7.861098 8.762352 8.544067 5.215458 5.207898 37 H 9.150501 8.406374 9.278412 5.631156 6.818189 38 H 11.044668 9.158224 10.911180 7.021978 8.942643 39 H 9.440856 7.425877 9.519189 5.018956 8.084041 40 H 7.126625 6.496802 7.598621 2.751833 5.630519 41 H 3.369662 5.280051 4.272470 3.172683 4.523885 42 H 3.390750 7.977491 4.877998 6.933500 6.066759 43 H 2.136516 7.994197 4.119916 6.556854 4.579252 44 H 2.813419 5.156331 2.673254 3.645017 2.556156 45 H 4.109558 4.603399 3.784960 2.558640 3.023080 46 H 4.246825 7.427322 6.271347 2.645507 3.063039 47 H 4.425966 8.601984 6.839907 3.873590 2.512080 48 H 3.062085 7.887291 5.749843 3.741399 2.475636 36 37 38 39 40 36 H 0.000000 37 H 2.312175 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959151 2.472218 0.000000 41 H 8.207647 8.803788 10.085496 7.323717 5.425335 42 H 11.096164 12.249419 13.921811 11.567055 9.485212 43 H 9.734934 11.177499 13.144217 11.543318 9.235532 44 H 6.030340 7.107077 9.061106 8.306162 6.113434 45 H 4.832716 5.528838 7.345034 6.678448 4.606722 46 H 5.806965 6.876204 8.453110 6.377271 4.041473 47 H 5.372189 6.964996 8.865012 7.545882 5.158536 48 H 6.702985 8.111893 9.923971 8.087151 5.702624 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482629 5.996550 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494504 6.390405 6.054177 4.766646 4.410674 47 H 4.896084 6.869827 5.981178 4.904667 4.824807 48 H 3.557385 5.128044 4.538495 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293252 0.0722055 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1603753494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000013 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2865 2405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000004 0.000000708 0.000000396 2 9 0.000000333 0.000001105 0.000000636 3 9 -0.000000451 0.000000294 -0.000000164 4 8 -0.000000053 0.000000019 -0.000000416 5 7 0.000000717 -0.000000261 0.000000351 6 7 0.000000637 -0.000000427 0.000000125 7 7 0.000001299 -0.000000519 0.000000306 8 7 -0.000000184 0.000000036 -0.000000228 9 7 -0.000000453 -0.000002052 -0.000001217 10 6 0.000000988 -0.000000871 0.000000247 11 6 0.000000745 -0.000000264 0.000000603 12 6 0.000000628 0.000000272 0.000000308 13 6 -0.000000017 0.000000532 0.000000147 14 6 -0.000000311 0.000000442 0.000000143 15 6 -0.000000632 0.000000928 0.000000058 16 6 -0.000000164 0.000000505 0.000000320 17 6 -0.000000124 0.000000369 0.000000075 18 6 -0.000000001 0.000000068 -0.000000187 19 6 -0.000000321 -0.000001733 -0.000000941 20 6 -0.000000164 -0.000000499 -0.000000411 21 6 -0.000000050 -0.000000597 -0.000000253 22 6 -0.000000046 -0.000001103 -0.000000524 23 6 -0.000000292 -0.000001320 -0.000000744 24 6 -0.000000484 -0.000001101 -0.000000761 25 6 -0.000000406 -0.000000753 -0.000000594 26 6 -0.000000009 0.000000487 0.000000308 27 6 -0.000000271 0.000000304 0.000000102 28 6 -0.000000334 0.000000551 0.000000043 29 6 -0.000000118 0.000000890 0.000000342 30 6 0.000000064 0.000001076 0.000000617 31 6 0.000000088 0.000000949 0.000000436 32 1 0.000001087 -0.000001159 0.000000073 33 1 0.000000930 0.000000213 0.000000568 34 1 -0.000000126 -0.000000345 0.000000077 35 1 -0.000000068 0.000000932 0.000000421 36 1 -0.000000020 0.000000270 0.000000194 37 1 0.000000119 -0.000000460 -0.000000097 38 1 0.000000016 -0.000001176 -0.000000500 39 1 -0.000000623 -0.000001330 -0.000000977 40 1 -0.000000513 -0.000000588 -0.000000578 41 1 -0.000000335 -0.000000009 -0.000000155 42 1 -0.000000179 0.000001022 0.000000368 43 1 0.000000197 0.000001393 0.000000733 44 1 0.000000675 0.000000485 0.000000648 45 1 0.000000576 0.000000081 0.000000298 46 1 -0.000000828 0.000000552 -0.000000228 47 1 -0.000000812 0.000001062 0.000000002 48 1 -0.000000714 0.000001019 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000619 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 0.000000069 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= -1.59D-11 DEPred=-1.83D-11 R= 8.70D-01 Trust test= 8.70D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00259 0.00307 0.00391 0.00580 Eigenvalues --- 0.00797 0.00942 0.01203 0.01369 0.01619 Eigenvalues --- 0.01795 0.01892 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02137 0.02173 0.02176 0.02182 Eigenvalues --- 0.02188 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02291 0.02414 Eigenvalues --- 0.02484 0.02500 0.03099 0.04561 0.04632 Eigenvalues --- 0.04868 0.05077 0.05413 0.05537 0.05595 Eigenvalues --- 0.05741 0.05945 0.06505 0.06606 0.07053 Eigenvalues --- 0.07433 0.08474 0.08536 0.09746 0.12651 Eigenvalues --- 0.14940 0.15523 0.15769 0.15900 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16016 0.16049 0.16123 0.16832 0.18318 Eigenvalues --- 0.18864 0.19459 0.20663 0.22018 0.22065 Eigenvalues --- 0.22581 0.22901 0.23333 0.23425 0.23911 Eigenvalues --- 0.24197 0.24437 0.24688 0.24946 0.24990 Eigenvalues --- 0.25063 0.25376 0.25776 0.25902 0.27155 Eigenvalues --- 0.27959 0.28938 0.29401 0.29549 0.30827 Eigenvalues --- 0.31860 0.33392 0.34323 0.34460 0.34553 Eigenvalues --- 0.34584 0.34697 0.34772 0.34809 0.35327 Eigenvalues --- 0.35414 0.35454 0.35482 0.35490 0.35493 Eigenvalues --- 0.35673 0.35863 0.35963 0.36342 0.36502 Eigenvalues --- 0.39852 0.39961 0.40914 0.41671 0.42314 Eigenvalues --- 0.42878 0.43956 0.45368 0.45756 0.46572 Eigenvalues --- 0.46764 0.46817 0.47274 0.47448 0.47671 Eigenvalues --- 0.47930 0.48025 0.49111 0.51355 0.52134 Eigenvalues --- 0.52694 0.53930 0.54945 0.57120 0.59246 Eigenvalues --- 0.62776 0.67635 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=-7.07787428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85651943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91730 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0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 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0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00973 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.021521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979598 6.699425 2 9 0 -1.992926 10.817320 2.790001 3 9 0 2.391714 9.344653 -0.041143 4 8 0 1.083762 8.428165 4.480961 5 7 0 1.110819 11.214835 5.090536 6 7 0 2.125983 10.941474 5.938234 7 7 0 2.680519 12.652099 4.565136 8 7 0 -0.489388 7.380090 6.492351 9 7 0 3.766344 4.199566 11.972100 10 6 0 3.039773 11.828151 5.583326 11 6 0 1.458938 12.232367 4.281673 12 6 0 -0.109652 10.439079 5.114307 13 6 0 -0.053143 9.196326 4.182763 14 6 0 -1.352564 8.344650 4.379816 15 6 0 -1.369936 7.119553 3.456025 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183660 7.277677 8.054404 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681612 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110615 6.362680 10.063655 22 6 0 0.820000 5.786789 10.912806 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265878 5.345493 9.012168 25 6 0 1.325436 5.920792 8.171878 26 6 0 0.072053 9.645870 2.730914 27 6 0 1.188579 9.284519 1.974889 28 6 0 1.303362 9.709064 0.659850 29 6 0 0.339647 10.492819 0.044272 30 6 0 -0.778889 10.860405 0.785718 31 6 0 -0.891559 10.436089 2.100026 32 1 0 3.997569 11.885205 6.083310 33 1 0 0.800419 12.633037 3.523719 34 1 0 0.898003 7.980131 5.330227 35 1 0 -2.210840 8.979671 4.144136 36 1 0 -2.733856 7.070056 8.960985 37 1 0 -1.020709 6.776020 10.485694 38 1 0 0.630801 5.739469 11.979768 39 1 0 3.190811 4.948469 8.607671 40 1 0 1.513919 5.969653 7.105315 41 1 0 1.961096 8.671638 2.422043 42 1 0 0.462830 10.805707 -0.986428 43 1 0 -1.565313 11.471708 0.356968 44 1 0 -0.941788 11.087790 4.836461 45 1 0 -0.251480 10.115238 6.146729 46 1 0 -0.490355 6.497013 3.635664 47 1 0 -2.265421 6.519788 3.637636 48 1 0 -1.371624 7.427560 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927692 0.000000 3 F 8.717699 5.423024 0.000000 4 O 4.638884 4.246577 4.795843 0.000000 5 N 5.447164 3.883776 5.610026 2.852691 0.000000 6 N 5.939295 5.185769 6.194626 3.086518 1.350509 7 N 7.633144 5.325280 5.678064 4.516452 2.192197 8 N 2.556047 5.270918 7.405863 2.760245 4.385319 9 N 9.349189 12.699402 13.140758 9.010797 10.179476 10 C 7.219434 5.844014 6.182426 4.074444 2.083233 11 C 6.595994 4.017812 5.281638 3.827849 1.345665 12 C 4.088700 3.015326 5.833803 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848751 3.008599 5.879158 2.439855 3.848551 15 C 3.715524 3.808567 5.597434 2.963712 5.059358 16 C 1.737195 4.233897 7.161978 2.932580 4.268817 17 C 1.714619 6.346605 9.525981 4.976863 5.927844 18 C 2.543211 6.359078 8.775225 4.071884 5.348035 19 C 8.188817 11.582904 12.241447 7.976192 9.179787 20 C 3.982842 7.642769 9.471574 4.748526 6.060819 21 C 4.699232 8.734584 10.828700 6.071181 7.054589 22 C 6.073791 9.959858 11.624013 6.958094 7.965369 23 C 6.764639 10.225719 11.203587 6.762861 8.012619 24 C 6.297183 9.316312 9.898058 5.606435 7.152800 25 C 4.981852 7.997006 8.961779 4.468579 6.129243 26 C 5.268038 2.374853 3.627100 2.359878 3.018029 27 C 6.424979 3.624343 2.348518 2.650419 3.665981 28 C 7.595435 4.078148 1.344877 4.036065 4.683524 29 C 7.844188 3.617350 2.352990 4.949819 5.155656 30 C 6.931971 2.343692 3.610253 4.800009 4.714666 31 C 5.611596 1.354404 4.068872 3.688157 3.682270 32 H 8.007345 6.918981 6.822177 4.796762 3.125431 33 H 6.776555 3.411444 5.104304 4.321752 2.136015 34 H 4.098937 4.781199 5.739748 0.978006 3.250547 35 H 2.845900 2.293059 6.231635 3.357382 4.114007 36 H 2.448586 7.257548 10.605826 6.040635 6.851357 37 H 4.423416 8.746485 11.360317 6.573827 7.304398 38 H 6.770045 10.822215 12.672824 7.979121 8.813148 39 H 7.122443 9.754990 9.734833 5.794625 7.480906 40 H 4.926433 7.376976 7.951918 3.621678 5.633272 41 H 6.560958 4.513716 2.589530 2.251252 3.783078 42 H 8.877647 4.504696 2.597853 5.994214 6.125093 43 H 7.374421 2.555528 4.510091 5.769581 5.443742 44 H 4.150527 2.316473 6.159690 3.361969 2.072170 45 H 3.497469 3.846190 6.772742 2.721005 2.044631 46 H 4.208443 4.651658 5.471223 2.630916 5.190208 47 H 3.463480 4.388795 6.572837 3.945900 5.962666 48 H 4.611359 3.467375 4.882056 3.365831 5.263453 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195197 11.291033 7.632472 0.000000 10 C 1.321805 1.358184 5.750352 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049088 3.473956 13 C 3.297849 4.422836 2.970391 10.011486 4.295836 14 C 4.612207 5.903746 2.477551 10.051255 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718317 6.437764 1.305080 8.894081 5.991813 17 C 6.039421 8.044852 2.306741 7.760519 7.355086 18 C 5.253643 7.379260 1.378673 6.862442 6.561256 19 C 8.261959 10.414767 6.486625 1.163221 9.128203 20 C 5.644372 7.883931 2.462906 5.393102 6.870758 21 C 6.556433 8.808003 3.732667 4.832395 7.737549 22 C 7.281672 9.533463 4.877861 3.510316 8.356363 23 C 7.207971 9.424023 5.089848 2.592209 8.192292 24 C 6.386208 8.563557 4.252124 3.510804 7.374329 25 C 5.553133 7.755986 2.871227 4.833460 6.673563 26 C 4.022949 4.382451 4.426894 11.345022 4.658966 27 C 4.396854 4.502872 5.181688 11.508511 4.787253 28 C 5.482415 5.080283 6.531168 12.821383 5.634383 29 C 6.175036 5.529954 7.207919 13.914753 6.305149 30 C 5.915511 5.427861 6.690446 13.789890 6.207717 31 C 4.908443 4.873111 5.365947 12.571719 5.433837 32 H 2.101074 2.151185 6.371512 9.685058 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262998 5.058657 1.906682 8.162997 4.411178 35 H 5.086796 6.131016 3.322073 10.947747 6.144432 36 H 6.909626 8.932980 3.350807 7.717456 8.208704 37 H 6.923299 9.125809 4.073572 5.635902 8.126792 38 H 8.111508 10.342270 5.835941 3.493278 9.153669 39 H 6.646492 8.714837 4.891955 3.494492 7.516614 40 H 5.143510 7.243517 2.525529 5.647320 6.242329 41 H 4.188429 4.577607 4.923452 10.698688 4.595740 42 H 7.122882 6.256770 8.280925 14.915688 7.130757 43 H 6.712476 6.093365 7.452642 14.704485 6.974860 44 H 3.262901 3.954969 4.085790 10.978683 4.118102 45 H 2.525562 4.187328 2.767145 9.223505 3.752844 46 H 5.648034 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470419 10.546511 7.753032 48 H 6.086541 6.954889 4.179176 11.326857 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564191 1.534455 0.000000 16 C 5.454651 2.969535 2.522562 1.504346 2.481244 17 C 7.214636 4.789587 4.817668 3.915578 4.672498 18 C 6.681406 4.387827 4.270033 3.670743 4.346643 19 C 10.395017 8.971956 8.927800 8.919857 9.263329 20 C 7.400797 5.369046 5.282673 4.933505 5.478243 21 C 8.387373 6.411947 6.528226 6.146273 6.769012 22 C 9.269608 7.492039 7.594788 7.344567 7.885155 23 C 9.276113 7.683368 7.628820 7.543308 7.934235 24 C 8.393913 6.839669 6.597722 6.598997 6.872930 25 C 7.415355 5.641199 5.342531 5.237033 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997899 27 C 3.752886 3.588085 2.534632 3.622766 3.664266 28 C 4.416884 4.729876 3.809715 4.770086 4.655179 29 C 4.715338 5.090188 4.354571 5.125928 5.093295 30 C 4.371711 4.400237 3.851725 4.424439 4.633988 31 C 3.675736 3.114046 2.564712 3.127951 3.614828 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874269 5.925667 34 H 4.415385 2.666161 1.923664 2.470063 3.065416 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131723 5.747494 5.876959 4.951734 5.671623 37 H 8.626137 6.565045 6.820631 6.312882 7.046717 38 H 10.104662 8.352793 8.556338 8.275264 8.863508 39 H 8.646896 7.296810 6.938828 7.074678 7.214810 40 H 6.870047 5.155177 4.626922 4.613641 4.791264 41 H 4.048355 3.828855 2.726278 3.862659 3.817572 42 H 5.548016 6.138495 5.438462 6.176490 6.056579 43 H 5.012784 5.081097 4.701141 5.099711 5.346361 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733011 4.179110 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883049 4.241214 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774371 2.452344 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161961 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756034 10.290124 6.762854 27 C 4.871986 7.236015 6.550081 10.519078 7.365223 28 C 6.126772 8.529385 7.903096 11.853119 8.744969 29 C 6.579275 8.992576 8.553282 12.906809 9.546379 30 C 5.875479 8.224544 7.967914 12.730613 9.097341 31 C 4.534390 6.862922 6.616153 11.491484 7.769959 32 H 6.778151 7.957520 7.075133 8.929946 7.175042 33 H 5.731468 7.623105 7.225670 11.307617 8.093145 34 H 2.422942 4.172676 3.157570 7.099719 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741403 2.729876 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634031 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887960 7.130611 6.268943 9.752238 6.897211 42 H 7.643353 10.059202 9.629523 13.923762 10.616395 43 H 6.521882 8.787648 8.671979 13.627036 9.876252 44 H 3.379672 5.139491 5.008741 9.885167 6.130636 45 H 2.556778 3.927378 3.540338 8.132684 4.485849 46 H 2.766979 4.796038 4.187495 8.573710 5.083854 47 H 2.690400 4.482066 4.395356 9.435934 5.582073 48 H 3.436364 5.706828 5.403153 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030878 7.922138 6.712024 27 C 8.697883 9.605016 9.358665 8.136326 7.052380 28 C 10.081130 10.988221 10.717043 9.472509 8.413208 29 C 10.846604 11.853375 11.708246 10.518008 9.377269 30 C 10.332291 11.439229 11.457121 10.361436 9.131447 31 C 8.978971 10.109922 10.189646 9.146654 7.884818 32 H 7.951012 8.403074 8.135504 7.371893 6.861241 33 H 9.105939 10.073238 10.138286 9.240073 8.181397 34 H 5.102822 5.998502 5.846027 4.729597 3.535329 35 H 6.804432 8.074366 8.403163 7.546257 6.171280 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039774 8.662332 7.388226 6.405608 42 H 11.923660 12.919322 12.745110 11.534160 10.415424 43 H 11.065174 12.224309 12.324939 11.274796 10.012088 44 H 7.095144 8.253877 8.567165 7.790997 6.554630 45 H 5.426219 6.526794 6.825637 6.107234 4.917446 46 H 6.440599 7.428207 7.307459 6.150579 4.919997 47 H 6.779498 7.936322 8.091872 7.127218 5.814843 48 H 7.831908 8.934949 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626976 5.615435 6.434926 7.196466 7.206196 33 H 3.175251 3.709732 4.123629 4.110887 3.623961 34 H 3.195827 3.611669 4.996594 5.879344 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106899 36 H 7.302173 8.312332 9.600642 10.033418 9.220826 37 H 8.340671 9.143704 10.514337 11.166398 10.527593 38 H 10.055520 10.629021 12.014599 12.850493 12.390237 39 H 8.144231 8.173375 9.454819 10.592485 10.577923 40 H 5.893126 6.116817 7.454633 8.467365 8.313467 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938185 4.996113 4.060390 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324181 3.653380 4.731825 5.436310 5.219640 47 H 4.007284 4.726371 5.636924 5.956813 5.402238 48 H 2.666386 3.192210 3.926266 4.231989 3.842703 31 32 33 34 35 31 C 0.000000 32 H 6.470708 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042227 4.992247 0.000000 35 H 2.835496 7.123684 4.774902 3.474305 0.000000 36 H 7.861106 8.762348 8.544104 5.215460 5.207899 37 H 9.150531 8.406418 9.278484 5.631179 6.818200 38 H 11.044687 9.158243 10.911225 7.021991 8.942649 39 H 9.440824 7.425736 9.519093 5.018922 8.084032 40 H 7.126590 6.496673 7.598526 2.751783 5.630508 41 H 3.369662 5.280068 4.272416 3.172678 4.523885 42 H 3.390750 7.977525 4.877963 6.933498 6.066762 43 H 2.136516 7.994225 4.119913 6.556854 4.579256 44 H 2.813417 5.156331 2.673269 3.645021 2.556165 45 H 4.109556 4.603392 3.784968 2.558646 3.023075 46 H 4.246819 7.427318 6.271318 2.645510 3.063039 47 H 4.425963 8.601980 6.839895 3.873592 2.512080 48 H 3.062079 7.887296 5.749818 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207642 8.803806 10.085505 7.323673 5.425285 42 H 11.096166 12.249443 13.921826 11.567016 9.485173 43 H 9.734943 11.177529 13.144237 11.543286 9.235500 44 H 6.030372 7.107139 9.061148 8.306121 6.113388 45 H 4.832738 5.528898 7.345075 6.678406 4.606669 46 H 5.806954 6.876193 8.453103 6.377290 4.041497 47 H 5.372175 6.964974 8.864997 7.545910 5.158571 48 H 6.702977 8.111887 9.923967 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771774 0.000000 46 H 3.494493 6.390395 6.054170 4.766649 4.410676 47 H 4.896077 6.869820 5.981174 4.904675 4.824807 48 H 3.557381 5.128036 4.538488 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293249 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610696954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2129 321. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000002 0.000000782 0.000000359 2 9 0.000000360 0.000001098 0.000000669 3 9 -0.000000469 0.000000326 -0.000000159 4 8 -0.000000170 -0.000000059 -0.000000138 5 7 0.000000783 0.000000029 0.000000265 6 7 0.000000944 -0.000000711 0.000000338 7 7 0.000000864 -0.000000491 0.000000180 8 7 -0.000000301 0.000000180 0.000000017 9 7 -0.000000411 -0.000002092 -0.000001165 10 6 0.000000834 -0.000000965 0.000000256 11 6 0.000001012 -0.000000044 0.000000482 12 6 0.000000544 -0.000000045 0.000000335 13 6 0.000000212 0.000000410 0.000000194 14 6 -0.000000170 0.000000601 0.000000271 15 6 -0.000000689 0.000000780 -0.000000029 16 6 -0.000000152 0.000000440 -0.000000043 17 6 0.000000072 0.000000370 0.000000044 18 6 -0.000000169 -0.000000270 0.000000115 19 6 -0.000000311 -0.000001743 -0.000000958 20 6 -0.000000219 -0.000000405 -0.000000272 21 6 -0.000000031 -0.000000643 -0.000000425 22 6 -0.000000017 -0.000001019 -0.000000545 23 6 -0.000000388 -0.000001276 -0.000000724 24 6 -0.000000519 -0.000001157 -0.000000857 25 6 -0.000000349 -0.000000745 -0.000000504 26 6 0.000000010 0.000000521 0.000000139 27 6 -0.000000165 0.000000330 -0.000000070 28 6 -0.000000324 0.000000482 0.000000172 29 6 -0.000000113 0.000000910 0.000000269 30 6 0.000000064 0.000001108 0.000000510 31 6 0.000000008 0.000000974 0.000000507 32 1 0.000001071 -0.000001155 0.000000079 33 1 0.000000988 0.000000180 0.000000690 34 1 -0.000000303 -0.000000069 -0.000000098 35 1 -0.000000005 0.000001020 0.000000397 36 1 0.000000084 0.000000308 0.000000174 37 1 0.000000165 -0.000000418 -0.000000114 38 1 0.000000056 -0.000001163 -0.000000493 39 1 -0.000000627 -0.000001376 -0.000000947 40 1 -0.000000545 -0.000000656 -0.000000566 41 1 -0.000000401 0.000000074 -0.000000202 42 1 -0.000000175 0.000001032 0.000000356 43 1 0.000000176 0.000001407 0.000000735 44 1 0.000000655 0.000000465 0.000000557 45 1 0.000000525 0.000000092 0.000000392 46 1 -0.000000837 0.000000557 -0.000000235 47 1 -0.000000835 0.000001035 -0.000000006 48 1 -0.000000729 0.000000991 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000619 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 0.000000060 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -3.09D-11 DEPred=-2.02D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00267 0.00304 0.00395 0.00547 Eigenvalues --- 0.00804 0.00946 0.01231 0.01348 0.01621 Eigenvalues --- 0.01795 0.01895 0.02044 0.02067 0.02080 Eigenvalues --- 0.02128 0.02138 0.02173 0.02176 0.02182 Eigenvalues --- 0.02188 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02236 0.02254 0.02260 0.02292 0.02416 Eigenvalues --- 0.02485 0.02500 0.03097 0.04586 0.04625 Eigenvalues --- 0.04885 0.05079 0.05399 0.05538 0.05593 Eigenvalues --- 0.05705 0.05956 0.06571 0.06610 0.07055 Eigenvalues --- 0.07435 0.08486 0.08539 0.09749 0.12644 Eigenvalues --- 0.14897 0.15543 0.15783 0.15911 0.15961 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16018 0.16051 0.16121 0.16836 0.18373 Eigenvalues --- 0.18980 0.19526 0.20705 0.22030 0.22129 Eigenvalues --- 0.22645 0.22898 0.23317 0.23405 0.23897 Eigenvalues --- 0.24198 0.24439 0.24690 0.24945 0.24990 Eigenvalues --- 0.25070 0.25353 0.25781 0.25944 0.27128 Eigenvalues --- 0.27925 0.28938 0.29401 0.29504 0.30827 Eigenvalues --- 0.31906 0.33395 0.34362 0.34460 0.34552 Eigenvalues --- 0.34599 0.34711 0.34783 0.34813 0.35327 Eigenvalues --- 0.35414 0.35454 0.35485 0.35489 0.35496 Eigenvalues --- 0.35673 0.35858 0.35964 0.36361 0.36541 Eigenvalues --- 0.39826 0.39988 0.40911 0.41673 0.42323 Eigenvalues --- 0.42878 0.43972 0.45363 0.45747 0.46566 Eigenvalues --- 0.46772 0.46832 0.47306 0.47447 0.47679 Eigenvalues --- 0.47935 0.48035 0.49035 0.51416 0.52180 Eigenvalues --- 0.52689 0.53886 0.54971 0.57022 0.59246 Eigenvalues --- 0.62658 0.67710 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.51664765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80842772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94747 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 -0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.440238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979606 6.699425 2 9 0 -1.992926 10.817311 2.790001 3 9 0 2.391725 9.344672 -0.041140 4 8 0 1.083768 8.428163 4.480960 5 7 0 1.110811 11.214840 5.090535 6 7 0 2.125987 10.941476 5.938217 7 7 0 2.680488 12.652129 4.565141 8 7 0 -0.489385 7.380081 6.492348 9 7 0 3.766331 4.199546 11.972104 10 6 0 3.039762 11.828169 5.583313 11 6 0 1.458908 12.232388 4.281685 12 6 0 -0.109653 10.439071 5.114309 13 6 0 -0.053138 9.196322 4.182762 14 6 0 -1.352558 8.344642 4.379811 15 6 0 -1.369925 7.119544 3.456022 16 6 0 -1.475386 7.895769 5.810365 17 6 0 -2.183654 7.277687 8.054405 18 6 0 -0.864063 7.030348 7.772208 19 6 0 2.981153 4.681596 11.262029 20 6 0 0.123594 6.433522 8.681912 21 6 0 -0.110596 6.362720 10.063660 22 6 0 0.820016 5.786825 10.912813 23 6 0 2.016294 5.273463 10.389820 24 6 0 2.265854 5.345440 9.012165 25 6 0 1.325416 5.920744 8.171874 26 6 0 0.072059 9.645870 2.730913 27 6 0 1.188588 9.284526 1.974890 28 6 0 1.303370 9.709075 0.659851 29 6 0 0.339652 10.492827 0.044274 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100026 32 1 0 3.997564 11.885227 6.083287 33 1 0 0.800376 12.633063 3.523745 34 1 0 0.898007 7.980128 5.330226 35 1 0 -2.210834 8.979660 4.144129 36 1 0 -2.733847 7.070073 8.960989 37 1 0 -1.020672 6.776097 10.485701 38 1 0 0.630832 5.739538 11.979779 39 1 0 3.190770 4.948380 8.607666 40 1 0 1.513885 5.969573 7.105307 41 1 0 1.961106 8.671648 2.422043 42 1 0 0.462835 10.805719 -0.986425 43 1 0 -1.565313 11.471707 0.356970 44 1 0 -0.941795 11.087776 4.836466 45 1 0 -0.251477 10.115228 6.146730 46 1 0 -0.490342 6.497005 3.635662 47 1 0 -2.265409 6.519776 3.637632 48 1 0 -1.371611 7.427550 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795846 0.000000 5 N 5.447150 3.883770 5.610023 2.852697 0.000000 6 N 5.939291 5.185762 6.194604 3.086513 1.350509 7 N 7.633127 5.325267 5.678071 4.516469 2.192197 8 N 2.556047 5.270917 7.405868 2.760248 4.385326 9 N 9.349188 12.699405 13.140772 9.010804 10.179495 10 C 7.219427 5.844003 6.182409 4.074450 2.083232 11 C 6.595973 4.017801 5.281655 3.827868 1.345665 12 C 4.088683 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848551 15 C 3.715532 3.808569 5.597441 2.963712 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525985 4.976861 5.927832 18 C 2.543212 6.359074 8.775231 4.071885 5.348034 19 C 8.188816 11.582907 12.241460 7.976198 9.179803 20 C 3.982842 7.642767 9.471581 4.748528 6.060823 21 C 4.699232 8.734568 10.828696 6.071170 7.054564 22 C 6.073791 9.959846 11.624012 6.958086 7.965352 23 C 6.764638 10.225720 11.203599 6.762866 8.012632 24 C 6.297181 9.316325 9.898083 5.606454 7.152843 25 C 4.981851 7.997020 8.961802 4.468600 6.129286 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650422 3.665979 28 C 7.595435 4.078148 1.344877 4.036067 4.683521 29 C 7.844185 3.617350 2.352990 4.949821 5.155651 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611589 1.354404 4.068872 3.688158 3.682265 32 H 8.007342 6.918970 6.822151 4.796765 3.125431 33 H 6.776526 3.411433 5.104343 4.321778 2.136015 34 H 4.098934 4.781197 5.739752 0.978005 3.250553 35 H 2.845899 2.293057 6.231635 3.357381 4.114005 36 H 2.448587 7.257538 10.605830 6.040633 6.851343 37 H 4.423417 8.746456 11.360300 6.573804 7.304346 38 H 6.770046 10.822195 12.672815 7.979106 8.813115 39 H 7.122441 9.755013 9.734870 5.794656 7.480973 40 H 4.926430 7.377001 7.951956 3.621720 5.633346 41 H 6.560961 4.513716 2.589530 2.251255 3.783078 42 H 8.877644 4.504696 2.597853 5.994216 6.125087 43 H 7.374414 2.555528 4.510091 5.769582 5.443735 44 H 4.150501 2.316473 6.159693 3.361969 2.072169 45 H 3.497454 3.846193 6.772740 2.721003 2.044632 46 H 4.208452 4.651660 5.471233 2.630916 5.190212 47 H 3.463493 4.388796 6.572845 3.945899 5.962667 48 H 4.611366 3.467379 4.882062 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195224 11.291073 7.632473 0.000000 10 C 1.321805 1.358184 5.750367 9.976996 0.000000 11 C 2.203531 1.322417 5.676950 11.357521 2.087278 12 C 2.435019 3.603345 3.376479 10.049093 3.473956 13 C 3.297844 4.422842 2.970393 10.011492 4.295835 14 C 4.612206 5.903749 2.477551 10.051256 5.733747 15 C 5.743680 6.945897 3.172145 10.364901 6.792780 16 C 4.718322 6.437766 1.305080 8.894082 5.991818 17 C 6.039421 8.044841 2.306741 7.760518 7.355084 18 C 5.253650 7.379265 1.378673 6.862442 6.561265 19 C 8.261984 10.414803 6.486625 1.163221 9.128240 20 C 5.644385 7.883945 2.462906 5.393102 6.870776 21 C 6.556416 8.807982 3.732663 4.832395 7.737532 22 C 7.281661 9.533452 4.877859 3.510316 8.356356 23 C 7.207993 9.424052 5.089848 2.592209 8.192324 24 C 6.386262 8.563624 4.252127 3.510803 7.374398 25 C 5.553187 7.756048 2.871232 4.833460 6.673627 26 C 4.022936 4.382452 4.426896 11.345030 4.658957 27 C 4.396836 4.502879 5.181692 11.508522 4.787242 28 C 5.482395 5.080286 6.531172 12.821394 5.634367 29 C 6.175018 5.529949 7.207923 13.914763 6.305131 30 C 5.915497 5.427851 6.690448 13.789897 6.207701 31 C 4.908431 4.873103 5.365948 12.571725 5.433824 32 H 2.101074 2.151185 6.371529 9.685108 1.081949 33 H 3.232397 2.149346 6.170082 12.300239 3.147145 34 H 3.263000 5.058675 1.906683 8.163004 4.411189 35 H 5.086796 6.131012 3.322074 10.947748 6.144430 36 H 6.909623 8.932965 3.350806 7.717451 8.208699 37 H 6.923254 9.125753 4.073565 5.635903 8.126744 38 H 8.111480 10.342237 5.835937 3.493278 9.153641 39 H 6.646571 8.714938 4.891961 3.494491 7.516715 40 H 5.143596 7.243615 2.525538 5.647320 6.242428 41 H 4.188411 4.577621 4.923458 10.698701 4.595732 42 H 7.122863 6.256764 8.280928 14.915699 7.130737 43 H 6.712462 6.093350 7.452643 14.704492 6.974843 44 H 3.262904 3.954965 4.085784 10.978684 4.118101 45 H 2.525568 4.187327 2.767144 9.223505 3.752847 46 H 5.648031 6.985960 2.990063 9.638145 6.684032 47 H 6.642927 7.932712 3.470416 10.546506 7.753034 48 H 6.086535 6.954896 4.179174 11.326854 6.993613 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798806 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522562 1.504346 2.481245 17 C 7.214620 4.789572 4.817663 3.915578 4.672504 18 C 6.681405 4.387820 4.270032 3.670743 4.346645 19 C 10.395042 8.971960 8.927805 8.919858 9.263327 20 C 7.400804 5.369042 5.282674 4.933505 5.478243 21 C 8.387347 6.411920 6.528213 6.146269 6.769016 22 C 9.269592 7.492018 7.594779 7.344564 7.885158 23 C 9.276132 7.683370 7.628823 7.543309 7.934233 24 C 8.393966 6.839693 6.597739 6.599002 6.872923 25 C 7.415405 5.641224 5.342550 5.237038 5.562486 26 C 3.319386 2.518484 1.525002 2.538029 2.997903 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729876 3.809715 4.770088 4.655185 29 C 4.715343 5.090188 4.354571 5.125930 5.093301 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601942 4.874273 5.925680 34 H 4.415401 2.666158 1.923663 2.470061 3.065414 35 H 4.905728 2.736072 2.168891 1.093359 2.154217 36 H 8.131702 5.747477 5.876954 4.951734 5.671631 37 H 8.626079 6.564997 6.820605 6.312874 7.046725 38 H 10.104626 8.352760 8.556322 8.275259 8.863514 39 H 8.646978 7.296850 6.938856 7.074685 7.214799 40 H 6.870132 5.155226 4.626957 4.613650 4.791250 41 H 4.048376 3.828854 2.726278 3.862662 3.817578 42 H 5.548021 6.138496 5.438463 6.176491 6.056585 43 H 5.012777 5.081098 4.701141 5.099711 5.346365 44 H 2.716853 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177360 2.733012 4.179110 46 H 6.091924 4.227435 2.788687 2.170469 1.092470 47 H 6.849764 4.710492 3.514997 2.171235 1.092975 48 H 5.883060 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161964 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756035 10.290130 6.762856 27 C 4.871988 7.236016 6.550084 10.519088 7.365228 28 C 6.126774 8.529386 7.903099 11.853130 8.744974 29 C 6.579276 8.992575 8.553284 12.906818 9.546382 30 C 5.875479 8.224540 7.967913 12.730619 9.097342 31 C 4.534388 6.862917 6.616151 11.491489 7.769959 32 H 6.778159 7.957523 7.075148 8.929992 7.175066 33 H 5.731464 7.623082 7.225664 11.307637 8.093147 34 H 2.422941 4.172674 3.157570 7.099725 3.771671 35 H 2.119445 4.264705 4.333194 9.802785 5.702968 36 H 3.491695 1.080606 2.216049 6.607634 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187488 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887964 7.130615 6.268949 9.752249 6.897218 42 H 7.643354 10.059201 9.629525 13.923772 10.616399 43 H 6.521881 8.787642 8.671977 13.627041 9.876252 44 H 3.379661 5.139468 5.008728 9.885167 6.130627 45 H 2.556774 3.927362 3.540329 8.132683 4.485842 46 H 2.766980 4.796046 4.187497 8.573707 5.083855 47 H 2.690401 4.482076 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036269 9.077178 9.030883 7.922157 6.712043 27 C 8.697876 9.605011 9.358674 8.136348 7.052402 28 C 10.081122 10.988217 10.717052 9.472531 8.413229 29 C 10.846594 11.853369 11.708254 10.518028 9.377289 30 C 10.332279 11.439220 11.457126 10.361454 9.131464 31 C 8.978958 10.109912 10.189649 9.146671 7.884834 32 H 7.951002 8.403073 8.135543 7.371971 6.861313 33 H 9.105909 10.073217 10.138302 9.240121 8.181442 34 H 5.102812 5.998495 5.846032 4.729616 3.535351 35 H 6.804427 8.074363 8.403164 7.546262 6.171285 36 H 2.932180 4.252798 5.275719 5.289044 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247267 9.039772 8.662343 7.388251 6.405633 42 H 11.923651 12.919317 12.745118 11.534181 10.415443 43 H 11.065161 12.224299 12.324942 11.274812 10.012103 44 H 7.095112 8.253851 8.567162 7.791015 6.554648 45 H 5.426187 6.526770 6.825634 6.107254 4.917468 46 H 6.440605 7.428211 7.307457 6.150570 4.919987 47 H 6.779508 7.936330 8.091868 7.127203 5.814828 48 H 7.831911 8.934951 8.934951 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434903 7.196442 7.206175 33 H 3.175272 3.709766 4.123663 4.110912 3.623972 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312333 9.600643 10.033416 9.220821 37 H 8.340647 9.143684 10.514317 11.166376 10.527569 38 H 10.055505 10.629010 12.014587 12.850479 12.390221 39 H 8.144261 8.173409 9.454853 10.592518 10.577952 40 H 5.893160 6.116855 7.454669 8.467398 8.313497 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060393 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726377 5.636930 5.956819 5.402242 48 H 2.666390 3.192216 3.926272 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470693 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434913 5.042236 4.992265 0.000000 35 H 2.835494 7.123683 4.774895 3.474303 0.000000 36 H 7.861100 8.762349 8.544075 5.215458 5.207898 37 H 9.150505 8.406375 9.278422 5.631158 6.818190 38 H 11.044670 9.158220 10.911185 7.021978 8.942643 39 H 9.440851 7.425849 9.519169 5.018951 8.084040 40 H 7.126620 6.496779 7.598604 2.751826 5.630518 41 H 3.369662 5.280053 4.272453 3.172682 4.523886 42 H 3.390750 7.977498 4.877987 6.933500 6.066761 43 H 2.136516 7.994204 4.119914 6.556854 4.579254 44 H 2.813419 5.156331 2.673258 3.645017 2.556158 45 H 4.109558 4.603397 3.784962 2.558641 3.023079 46 H 4.246823 7.427321 6.271339 2.645508 3.063039 47 H 4.425966 8.601983 6.839904 3.873590 2.512080 48 H 3.062084 7.887292 5.749836 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207646 8.803789 10.085496 7.323710 5.425327 42 H 11.096165 12.249421 13.921812 11.567049 9.485206 43 H 9.734936 11.177503 13.144219 11.543313 9.235528 44 H 6.030347 7.107085 9.061111 8.306156 6.113428 45 H 4.832720 5.528845 7.345039 6.678442 4.606715 46 H 5.806963 6.876204 8.453110 6.377276 4.041478 47 H 5.372187 6.964993 8.865010 7.545887 5.158542 48 H 6.702984 8.111892 9.923971 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494501 6.390403 6.054175 4.766646 4.410675 47 H 4.896083 6.869826 5.981177 4.904669 4.824808 48 H 3.557385 5.128043 4.538494 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293252 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1606099041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000021 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1398 613. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000044 0.000000695 0.000000429 2 9 0.000000324 0.000001116 0.000000684 3 9 -0.000000469 0.000000300 -0.000000144 4 8 -0.000000069 -0.000000054 -0.000000276 5 7 0.000000605 -0.000000352 0.000000423 6 7 0.000000680 -0.000000435 0.000000074 7 7 0.000001344 -0.000000569 0.000000465 8 7 -0.000000128 -0.000000036 -0.000000249 9 7 -0.000000455 -0.000002049 -0.000001213 10 6 0.000001030 -0.000000743 0.000000156 11 6 0.000000845 -0.000000228 0.000000547 12 6 0.000000575 0.000000295 0.000000319 13 6 -0.000000031 0.000000421 0.000000141 14 6 -0.000000261 0.000000541 0.000000132 15 6 -0.000000649 0.000000917 0.000000035 16 6 -0.000000161 0.000000553 0.000000261 17 6 -0.000000161 0.000000323 0.000000103 18 6 -0.000000098 0.000000134 -0.000000115 19 6 -0.000000306 -0.000001747 -0.000000938 20 6 -0.000000156 -0.000000510 -0.000000370 21 6 -0.000000051 -0.000000609 -0.000000247 22 6 -0.000000097 -0.000001082 -0.000000513 23 6 -0.000000284 -0.000001324 -0.000000742 24 6 -0.000000447 -0.000001120 -0.000000769 25 6 -0.000000426 -0.000000731 -0.000000604 26 6 -0.000000059 0.000000519 0.000000268 27 6 -0.000000256 0.000000313 0.000000064 28 6 -0.000000325 0.000000555 0.000000023 29 6 -0.000000113 0.000000883 0.000000349 30 6 0.000000082 0.000001079 0.000000576 31 6 0.000000111 0.000000910 0.000000445 32 1 0.000001039 -0.000001170 0.000000057 33 1 0.000000897 0.000000223 0.000000547 34 1 -0.000000119 -0.000000282 -0.000000015 35 1 -0.000000057 0.000000945 0.000000412 36 1 0.000000009 0.000000289 0.000000146 37 1 0.000000141 -0.000000460 -0.000000101 38 1 0.000000027 -0.000001173 -0.000000498 39 1 -0.000000617 -0.000001340 -0.000000977 40 1 -0.000000511 -0.000000592 -0.000000590 41 1 -0.000000336 -0.000000001 -0.000000164 42 1 -0.000000181 0.000001023 0.000000372 43 1 0.000000193 0.000001395 0.000000736 44 1 0.000000658 0.000000495 0.000000624 45 1 0.000000562 0.000000058 0.000000319 46 1 -0.000000817 0.000000542 -0.000000222 47 1 -0.000000811 0.000001069 0.000000010 48 1 -0.000000713 0.000001015 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000618 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 0.000000054 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= 7.28D-12 DEPred=-1.44D-11 R=-5.05D-01 Trust test=-5.05D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00256 0.00307 0.00393 0.00566 Eigenvalues --- 0.00798 0.00941 0.01199 0.01371 0.01619 Eigenvalues --- 0.01795 0.01893 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02138 0.02173 0.02177 0.02182 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02260 0.02293 0.02411 Eigenvalues --- 0.02485 0.02501 0.03096 0.04574 0.04635 Eigenvalues --- 0.04863 0.05077 0.05414 0.05538 0.05591 Eigenvalues --- 0.05743 0.05950 0.06526 0.06615 0.07072 Eigenvalues --- 0.07443 0.08483 0.08542 0.09751 0.12643 Eigenvalues --- 0.14939 0.15530 0.15777 0.15903 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16018 0.16052 0.16126 0.16846 0.18329 Eigenvalues --- 0.18881 0.19476 0.20660 0.22021 0.22074 Eigenvalues --- 0.22571 0.22903 0.23328 0.23413 0.23901 Eigenvalues --- 0.24205 0.24445 0.24696 0.24943 0.24987 Eigenvalues --- 0.25069 0.25347 0.25786 0.25942 0.27160 Eigenvalues --- 0.27909 0.28977 0.29403 0.29537 0.30852 Eigenvalues --- 0.31946 0.33424 0.34358 0.34463 0.34551 Eigenvalues --- 0.34598 0.34716 0.34776 0.34814 0.35327 Eigenvalues --- 0.35414 0.35454 0.35488 0.35490 0.35496 Eigenvalues --- 0.35674 0.35870 0.35965 0.36359 0.36575 Eigenvalues --- 0.39805 0.40002 0.40901 0.41678 0.42316 Eigenvalues --- 0.42874 0.43971 0.45369 0.45722 0.46572 Eigenvalues --- 0.46760 0.46820 0.47319 0.47464 0.47696 Eigenvalues --- 0.47943 0.48032 0.49044 0.51361 0.52134 Eigenvalues --- 0.52719 0.53884 0.54995 0.56999 0.59237 Eigenvalues --- 0.62769 0.67660 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.33743359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84899181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.358025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979600 6.699426 2 9 0 -1.992927 10.817319 2.790000 3 9 0 2.391714 9.344654 -0.041144 4 8 0 1.083762 8.428166 4.480961 5 7 0 1.110819 11.214835 5.090536 6 7 0 2.125980 10.941474 5.938237 7 7 0 2.680520 12.652097 4.565138 8 7 0 -0.489388 7.380090 6.492351 9 7 0 3.766344 4.199565 11.972099 10 6 0 3.039771 11.828150 5.583330 11 6 0 1.458939 12.232366 4.281674 12 6 0 -0.109652 10.439079 5.114307 13 6 0 -0.053143 9.196326 4.182763 14 6 0 -1.352564 8.344650 4.379815 15 6 0 -1.369935 7.119553 3.456025 16 6 0 -1.475391 7.895776 5.810368 17 6 0 -2.183660 7.277679 8.054404 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262025 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110615 6.362681 10.063655 22 6 0 0.820001 5.786789 10.912806 23 6 0 2.016300 5.273474 10.389817 24 6 0 2.265877 5.345492 9.012168 25 6 0 1.325436 5.920792 8.171878 26 6 0 0.072053 9.645870 2.730913 27 6 0 1.188579 9.284520 1.974889 28 6 0 1.303362 9.709064 0.659849 29 6 0 0.339646 10.492818 0.044271 30 6 0 -0.778890 10.860404 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997567 11.885205 6.083316 33 1 0 0.800423 12.633035 3.523717 34 1 0 0.898003 7.980132 5.330228 35 1 0 -2.210840 8.979670 4.144135 36 1 0 -2.733855 7.070059 8.960985 37 1 0 -1.020708 6.776021 10.485694 38 1 0 0.630801 5.739470 11.979768 39 1 0 3.190810 4.948469 8.607671 40 1 0 1.513919 5.969653 7.105315 41 1 0 1.961096 8.671639 2.422042 42 1 0 0.462828 10.805707 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 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6.346604 9.525982 4.976863 5.927841 18 C 2.543211 6.359078 8.775226 4.071884 5.348034 19 C 8.188817 11.582905 12.241448 7.976192 9.179787 20 C 3.982842 7.642769 9.471575 4.748526 6.060818 21 C 4.699232 8.734583 10.828701 6.071181 7.054588 22 C 6.073791 9.959858 11.624014 6.958094 7.965368 23 C 6.764639 10.225719 11.203588 6.762861 8.012619 24 C 6.297183 9.316312 9.898060 5.606435 7.152800 25 C 4.981852 7.997006 8.961780 4.468579 6.129243 26 C 5.268038 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650420 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800009 4.714668 31 C 5.611596 1.354404 4.068872 3.688157 3.682272 32 H 8.007341 6.918983 6.822182 4.796761 3.125431 33 H 6.776554 3.411447 5.104301 4.321750 2.136015 34 H 4.098937 4.781198 5.739750 0.978006 3.250546 35 H 2.845901 2.293059 6.231635 3.357382 4.114007 36 H 2.448586 7.257547 10.605827 6.040635 6.851355 37 H 4.423416 8.746485 11.360318 6.573827 7.304397 38 H 6.770045 10.822215 12.672825 7.979121 8.813147 39 H 7.122443 9.754990 9.734834 5.794625 7.480906 40 H 4.926433 7.376975 7.951919 3.621678 5.633272 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769581 5.443744 44 H 4.150526 2.316472 6.159689 3.361969 2.072170 45 H 3.497466 3.846188 6.772742 2.721006 2.044631 46 H 4.208444 4.651658 5.471224 2.630916 5.190208 47 H 3.463482 4.388795 6.572837 3.945900 5.962666 48 H 4.611360 3.467375 4.882056 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195196 11.291031 7.632472 0.000000 10 C 1.321805 1.358184 5.750351 9.976954 0.000000 11 C 2.203530 1.322417 5.676941 11.357493 2.087278 12 C 2.435019 3.603346 3.376481 10.049090 3.473956 13 C 3.297849 4.422836 2.970391 10.011487 4.295836 14 C 4.612206 5.903746 2.477551 10.051255 5.733745 15 C 5.743682 6.945889 3.172147 10.364903 6.792778 16 C 4.718316 6.437763 1.305080 8.894082 5.991811 17 C 6.039417 8.044849 2.306741 7.760520 7.355082 18 C 5.253640 7.379258 1.378673 6.862442 6.561253 19 C 8.261958 10.414765 6.486625 1.163221 9.128201 20 C 5.644370 7.883929 2.462906 5.393102 6.870756 21 C 6.556431 8.808001 3.732667 4.832395 7.737545 22 C 7.281669 9.533461 4.877861 3.510316 8.356360 23 C 7.207970 9.424020 5.089848 2.592209 8.192289 24 C 6.386207 8.563555 4.252123 3.510804 7.374327 25 C 5.553132 7.755984 2.871227 4.833460 6.673561 26 C 4.022951 4.382452 4.426894 11.345023 4.658968 27 C 4.396857 4.502873 5.181688 11.508512 4.787256 28 C 5.482419 5.080285 6.531168 12.821384 5.634386 29 C 6.175039 5.529956 7.207920 13.914754 6.305153 30 C 5.915514 5.427865 6.690446 13.789891 6.207721 31 C 4.908445 4.873114 5.365947 12.571720 5.433840 32 H 2.101074 2.151185 6.371510 9.685056 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262998 5.058655 1.906682 8.162998 4.411177 35 H 5.086795 6.131017 3.322074 10.947747 6.144432 36 H 6.909621 8.932977 3.350807 7.717456 8.208700 37 H 6.923296 9.125807 4.073572 5.635902 8.126788 38 H 8.111505 10.342268 5.835941 3.493278 9.153666 39 H 6.646492 8.714836 4.891955 3.494492 7.516613 40 H 5.143510 7.243515 2.525529 5.647320 6.242327 41 H 4.188432 4.577607 4.923453 10.698690 4.595742 42 H 7.122886 6.256774 8.280925 14.915689 7.130761 43 H 6.712478 6.093368 7.452642 14.704486 6.974864 44 H 3.262901 3.954970 4.085791 10.978685 4.118102 45 H 2.525562 4.187328 2.767146 9.223508 3.752844 46 H 5.648034 6.985945 2.990064 9.638148 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086542 6.954890 4.179176 11.326856 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564191 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481244 17 C 7.214634 4.789586 4.817667 3.915578 4.672498 18 C 6.681405 4.387827 4.270033 3.670743 4.346643 19 C 10.395017 8.971957 8.927800 8.919857 9.263328 20 C 7.400796 5.369047 5.282674 4.933504 5.478243 21 C 8.387372 6.411948 6.528227 6.146273 6.769011 22 C 9.269608 7.492040 7.594788 7.344567 7.885154 23 C 9.276112 7.683370 7.628820 7.543308 7.934234 24 C 8.393912 6.839671 6.597722 6.598997 6.872928 25 C 7.415354 5.641200 5.342532 5.237033 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997899 27 C 3.752885 3.588086 2.534632 3.622766 3.664266 28 C 4.416885 4.729876 3.809715 4.770086 4.655179 29 C 4.715339 5.090188 4.354571 5.125928 5.093295 30 C 4.371713 4.400237 3.851725 4.424439 4.633989 31 C 3.675738 3.114045 2.564712 3.127951 3.614828 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874270 5.925667 34 H 4.415383 2.666161 1.923664 2.470062 3.065415 35 H 4.905734 2.736073 2.168891 1.093359 2.154217 36 H 8.131721 5.747493 5.876959 4.951734 5.671623 37 H 8.626136 6.565046 6.820631 6.312882 7.046717 38 H 10.104661 8.352794 8.556339 8.275264 8.863508 39 H 8.646895 7.296811 6.938828 7.074678 7.214808 40 H 6.870046 5.155178 4.626922 4.613641 4.791262 41 H 4.048354 3.828855 2.726278 3.862660 3.817573 42 H 5.548017 6.138495 5.438462 6.176490 6.056579 43 H 5.012787 5.081097 4.701141 5.099710 5.346361 44 H 2.716860 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241214 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327695 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290124 6.762854 27 C 4.871986 7.236015 6.550081 10.519079 7.365223 28 C 6.126772 8.529385 7.903096 11.853120 8.744970 29 C 6.579275 8.992576 8.553282 12.906810 9.546379 30 C 5.875479 8.224543 7.967914 12.730613 9.097341 31 C 4.534389 6.862922 6.616153 11.491485 7.769959 32 H 6.778149 7.957515 7.075129 8.929943 7.175039 33 H 5.731468 7.623104 7.225669 11.307616 8.093144 34 H 2.422942 4.172676 3.157570 7.099720 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741403 2.729876 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634031 2.675960 3.408626 40 H 3.784548 4.035318 2.687869 4.592396 2.152636 41 H 4.887960 7.130612 6.268944 9.752239 6.897212 42 H 7.643353 10.059202 9.629523 13.923763 10.616395 43 H 6.521882 8.787648 8.671978 13.627037 9.876252 44 H 3.379673 5.139491 5.008742 9.885170 6.130638 45 H 2.556777 3.927377 3.540338 8.132686 4.485850 46 H 2.766979 4.796039 4.187495 8.573709 5.083854 47 H 2.690400 4.482067 4.395356 9.435932 5.582072 48 H 3.436364 5.706828 5.403153 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030878 7.922139 6.712024 27 C 8.697884 9.605017 9.358666 8.136327 7.052380 28 C 10.081130 10.988222 10.717044 9.472510 8.413209 29 C 10.846604 11.853375 11.708247 10.518009 9.377270 30 C 10.332291 11.439229 11.457121 10.361436 9.131447 31 C 8.978971 10.109922 10.189646 9.146655 7.884818 32 H 7.951008 8.403070 8.135500 7.371890 6.861239 33 H 9.105939 10.073238 10.138286 9.240072 8.181396 34 H 5.102822 5.998502 5.846027 4.729598 3.535330 35 H 6.804432 8.074367 8.403163 7.546257 6.171280 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662333 7.388227 6.405609 42 H 11.923660 12.919323 12.745111 11.534161 10.415424 43 H 11.065174 12.224310 12.324939 11.274796 10.012088 44 H 7.095146 8.253879 8.567167 7.790998 6.554632 45 H 5.426220 6.526796 6.825639 6.107237 4.917448 46 H 6.440599 7.428206 7.307458 6.150577 4.919995 47 H 6.779497 7.936321 8.091870 7.127216 5.814841 48 H 7.831907 8.934949 8.934952 7.822167 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615439 6.434930 7.196470 7.206200 33 H 3.175251 3.709729 4.123626 4.110886 3.623961 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766337 4.044084 5.002187 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143704 10.514337 11.166399 10.527593 38 H 10.055520 10.629022 12.014600 12.850494 12.390238 39 H 8.144232 8.173376 9.454820 10.592486 10.577924 40 H 5.893126 6.116817 7.454634 8.467365 8.313467 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060388 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653380 4.731825 5.436310 5.219640 47 H 4.007284 4.726372 5.636924 5.956813 5.402238 48 H 2.666386 3.192210 3.926266 4.231989 3.842703 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835496 7.123684 4.774903 3.474305 0.000000 36 H 7.861105 8.762343 8.544104 5.215460 5.207899 37 H 9.150531 8.406413 9.278484 5.631178 6.818201 38 H 11.044688 9.158238 10.911225 7.021991 8.942649 39 H 9.440824 7.425735 9.519092 5.018923 8.084032 40 H 7.126590 6.496671 7.598525 2.751783 5.630508 41 H 3.369662 5.280071 4.272413 3.172679 4.523885 42 H 3.390750 7.977530 4.877962 6.933498 6.066761 43 H 2.136516 7.994229 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673270 3.645021 2.556165 45 H 4.109555 4.603392 3.784968 2.558647 3.023074 46 H 4.246819 7.427318 6.271316 2.645509 3.063039 47 H 4.425964 8.601980 6.839896 3.873592 2.512080 48 H 3.062079 7.887297 5.749818 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085506 7.323674 5.425287 42 H 11.096166 12.249443 13.921826 11.567017 9.485174 43 H 9.734943 11.177529 13.144237 11.543286 9.235500 44 H 6.030372 7.107140 9.061150 8.306123 6.113390 45 H 4.832737 5.528899 7.345077 6.678409 4.606671 46 H 5.806955 6.876193 8.453102 6.377288 4.041496 47 H 5.372176 6.964973 8.864996 7.545908 5.158569 48 H 6.702977 8.111887 9.923967 8.087160 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494493 6.390395 6.054170 4.766649 4.410676 47 H 4.896077 6.869820 5.981174 4.904675 4.824807 48 H 3.557381 5.128036 4.538488 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293249 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610596535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000023 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 454. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1986 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 454. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2529 514. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000037 0.000000789 0.000000329 2 9 0.000000328 0.000001110 0.000000656 3 9 -0.000000470 0.000000322 -0.000000153 4 8 -0.000000171 -0.000000021 -0.000000183 5 7 0.000000846 0.000000041 0.000000241 6 7 0.000000899 -0.000000728 0.000000351 7 7 0.000000846 -0.000000511 0.000000184 8 7 -0.000000291 0.000000222 0.000000034 9 7 -0.000000399 -0.000002092 -0.000001158 10 6 0.000000855 -0.000000953 0.000000247 11 6 0.000000966 -0.000000029 0.000000465 12 6 0.000000537 0.000000001 0.000000356 13 6 0.000000151 0.000000389 0.000000191 14 6 -0.000000178 0.000000631 0.000000256 15 6 -0.000000690 0.000000776 -0.000000023 16 6 -0.000000123 0.000000387 -0.000000002 17 6 0.000000082 0.000000375 0.000000051 18 6 -0.000000148 -0.000000280 0.000000034 19 6 -0.000000340 -0.000001738 -0.000000973 20 6 -0.000000213 -0.000000417 -0.000000286 21 6 -0.000000022 -0.000000644 -0.000000405 22 6 -0.000000013 -0.000001028 -0.000000541 23 6 -0.000000380 -0.000001272 -0.000000748 24 6 -0.000000512 -0.000001158 -0.000000830 25 6 -0.000000353 -0.000000749 -0.000000502 26 6 0.000000029 0.000000509 0.000000191 27 6 -0.000000187 0.000000328 -0.000000040 28 6 -0.000000312 0.000000487 0.000000154 29 6 -0.000000126 0.000000907 0.000000288 30 6 0.000000062 0.000001106 0.000000514 31 6 0.000000052 0.000000972 0.000000489 32 1 0.000001088 -0.000001161 0.000000091 33 1 0.000000992 0.000000168 0.000000696 34 1 -0.000000284 -0.000000085 -0.000000112 35 1 -0.000000017 0.000001000 0.000000408 36 1 0.000000070 0.000000316 0.000000189 37 1 0.000000155 -0.000000416 -0.000000112 38 1 0.000000056 -0.000001162 -0.000000498 39 1 -0.000000636 -0.000001371 -0.000000947 40 1 -0.000000545 -0.000000650 -0.000000565 41 1 -0.000000383 0.000000059 -0.000000197 42 1 -0.000000177 0.000001032 0.000000358 43 1 0.000000182 0.000001403 0.000000737 44 1 0.000000671 0.000000459 0.000000568 45 1 0.000000539 0.000000089 0.000000382 46 1 -0.000000838 0.000000554 -0.000000234 47 1 -0.000000835 0.000001038 -0.000000004 48 1 -0.000000727 0.000000995 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000053 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= 5.00D-12 DEPred=-1.36D-11 R=-3.68D-01 Trust test=-3.68D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00265 0.00304 0.00396 0.00538 Eigenvalues --- 0.00803 0.00945 0.01226 0.01351 0.01622 Eigenvalues --- 0.01795 0.01898 0.02044 0.02068 0.02080 Eigenvalues --- 0.02128 0.02138 0.02173 0.02177 0.02183 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02236 0.02253 0.02260 0.02293 0.02412 Eigenvalues --- 0.02485 0.02500 0.03099 0.04593 0.04630 Eigenvalues --- 0.04887 0.05082 0.05403 0.05538 0.05590 Eigenvalues --- 0.05721 0.05962 0.06562 0.06620 0.07070 Eigenvalues --- 0.07445 0.08484 0.08544 0.09757 0.12636 Eigenvalues --- 0.14904 0.15542 0.15787 0.15910 0.15959 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16019 0.16055 0.16126 0.16851 0.18382 Eigenvalues --- 0.18971 0.19507 0.20687 0.22029 0.22119 Eigenvalues --- 0.22613 0.22900 0.23312 0.23391 0.23885 Eigenvalues --- 0.24195 0.24462 0.24698 0.24942 0.24986 Eigenvalues --- 0.25074 0.25315 0.25790 0.25972 0.27151 Eigenvalues --- 0.27859 0.28965 0.29402 0.29511 0.30849 Eigenvalues --- 0.31980 0.33428 0.34394 0.34464 0.34549 Eigenvalues --- 0.34614 0.34725 0.34792 0.34817 0.35327 Eigenvalues --- 0.35414 0.35455 0.35489 0.35489 0.35499 Eigenvalues --- 0.35674 0.35863 0.35966 0.36372 0.36602 Eigenvalues --- 0.39793 0.40026 0.40901 0.41681 0.42322 Eigenvalues --- 0.42875 0.43985 0.45364 0.45720 0.46570 Eigenvalues --- 0.46778 0.46835 0.47338 0.47470 0.47703 Eigenvalues --- 0.47946 0.48036 0.49022 0.51423 0.52182 Eigenvalues --- 0.52675 0.53844 0.54998 0.56877 0.59249 Eigenvalues --- 0.62682 0.67717 1.25928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.17056689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80835132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 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3.13960 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 -0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01522 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.230945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979604 6.699425 2 9 0 -1.992926 10.817312 2.790000 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083767 8.428163 4.480960 5 7 0 1.110811 11.214839 5.090536 6 7 0 2.125986 10.941475 5.938220 7 7 0 2.680491 12.652125 4.565140 8 7 0 -0.489386 7.380081 6.492348 9 7 0 3.766333 4.199550 11.972103 10 6 0 3.039763 11.828166 5.583314 11 6 0 1.458911 12.232385 4.281684 12 6 0 -0.109653 10.439071 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352559 8.344642 4.379812 15 6 0 -1.369926 7.119545 3.456022 16 6 0 -1.475387 7.895769 5.810365 17 6 0 -2.183655 7.277685 8.054405 18 6 0 -0.864063 7.030347 7.772208 19 6 0 2.981154 4.681599 11.262029 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362718 10.063660 22 6 0 0.820016 5.786824 10.912813 23 6 0 2.016295 5.273465 10.389820 24 6 0 2.265856 5.345444 9.012165 25 6 0 1.325417 5.920747 8.171874 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974890 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778886 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100026 32 1 0 3.997564 11.885223 6.083290 33 1 0 0.800380 12.633060 3.523742 34 1 0 0.898006 7.980128 5.330226 35 1 0 -2.210835 8.979661 4.144130 36 1 0 -2.733848 7.070070 8.960988 37 1 0 -1.020674 6.776093 10.485701 38 1 0 0.630831 5.739536 11.979778 39 1 0 3.190773 4.948387 8.607665 40 1 0 1.513887 5.969578 7.105307 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805719 -0.986425 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087777 4.836466 45 1 0 -0.251477 10.115228 6.146730 46 1 0 -0.490344 6.497006 3.635662 47 1 0 -2.265410 6.519777 3.637631 48 1 0 -1.371613 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447151 3.883771 5.610023 2.852696 0.000000 6 N 5.939292 5.185763 6.194605 3.086514 1.350509 7 N 7.633129 5.325269 5.678067 4.516467 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385325 9 N 9.349188 12.699404 13.140769 9.010802 10.179492 10 C 7.219427 5.844005 6.182409 4.074448 2.083232 11 C 6.595975 4.017802 5.281651 3.827865 1.345665 12 C 4.088685 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008599 5.879161 2.439854 3.848551 15 C 3.715531 3.808568 5.597441 2.963712 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976861 5.927833 18 C 2.543212 6.359075 8.775229 4.071884 5.348034 19 C 8.188816 11.582906 12.241457 7.976196 9.179800 20 C 3.982842 7.642767 9.471579 4.748527 6.060822 21 C 4.699232 8.734569 10.828694 6.071170 7.054564 22 C 6.073791 9.959846 11.624010 6.958086 7.965351 23 C 6.764638 10.225720 11.203596 6.762865 8.012630 24 C 6.297181 9.316325 9.898080 5.606452 7.152839 25 C 4.981851 7.997019 8.961800 4.468598 6.129283 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931966 2.343692 3.610253 4.800010 4.714661 31 C 5.611590 1.354404 4.068872 3.688158 3.682266 32 H 8.007342 6.918971 6.822152 4.796764 3.125431 33 H 6.776529 3.411434 5.104338 4.321774 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845899 2.293057 6.231635 3.357381 4.114005 36 H 2.448587 7.257539 10.605829 6.040633 6.851344 37 H 4.423416 8.746458 11.360300 6.573805 7.304348 38 H 6.770046 10.822196 12.672814 7.979107 8.813115 39 H 7.122441 9.755012 9.734866 5.794654 7.480967 40 H 4.926430 7.377000 7.951952 3.621717 5.633341 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125087 43 H 7.374415 2.555528 4.510091 5.769582 5.443736 44 H 4.150503 2.316474 6.159692 3.361969 2.072169 45 H 3.497456 3.846193 6.772740 2.721003 2.044632 46 H 4.208451 4.651660 5.471232 2.630916 5.190212 47 H 3.463492 4.388796 6.572845 3.945899 5.962667 48 H 4.611366 3.467378 4.882062 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446448 0.000000 9 N 9.195219 11.291067 7.632473 0.000000 10 C 1.321805 1.358184 5.750365 9.976989 0.000000 11 C 2.203531 1.322417 5.676949 11.357517 2.087278 12 C 2.435019 3.603345 3.376479 10.049092 3.473956 13 C 3.297844 4.422841 2.970392 10.011490 4.295834 14 C 4.612207 5.903748 2.477550 10.051256 5.733746 15 C 5.743680 6.945895 3.172146 10.364902 6.792779 16 C 4.718322 6.437766 1.305080 8.894082 5.991818 17 C 6.039420 8.044842 2.306741 7.760518 7.355084 18 C 5.253649 7.379264 1.378673 6.862442 6.561264 19 C 8.261980 10.414797 6.486625 1.163221 9.128234 20 C 5.644382 7.883942 2.462906 5.393102 6.870773 21 C 6.556415 8.807981 3.732663 4.832395 7.737531 22 C 7.281659 9.533450 4.877859 3.510316 8.356354 23 C 7.207989 9.424047 5.089848 2.592209 8.192319 24 C 6.386257 8.563617 4.252127 3.510803 7.374391 25 C 5.553182 7.756042 2.871232 4.833460 6.673621 26 C 4.022937 4.382451 4.426896 11.345028 4.658957 27 C 4.396837 4.502876 5.181692 11.508520 4.787242 28 C 5.482397 5.080284 6.531171 12.821392 5.634367 29 C 6.175019 5.529947 7.207922 13.914761 6.305132 30 C 5.915498 5.427851 6.690448 13.789896 6.207702 31 C 4.908433 4.873104 5.365948 12.571724 5.433825 32 H 2.101074 2.151185 6.371527 9.685100 1.081949 33 H 3.232397 2.149346 6.170081 12.300235 3.147145 34 H 3.263000 5.058672 1.906683 8.163002 4.411187 35 H 5.086796 6.131012 3.322074 10.947748 6.144430 36 H 6.909623 8.932966 3.350806 7.717452 8.208699 37 H 6.923255 9.125755 4.073565 5.635903 8.126745 38 H 8.111479 10.342236 5.835937 3.493278 9.153640 39 H 6.646565 8.714929 4.891960 3.494491 7.516706 40 H 5.143590 7.243607 2.525537 5.647320 6.242420 41 H 4.188412 4.577617 4.923457 10.698698 4.595731 42 H 7.122864 6.256763 8.280927 14.915697 7.130738 43 H 6.712464 6.093351 7.452643 14.704490 6.974844 44 H 3.262904 3.954965 4.085784 10.978682 4.118101 45 H 2.525568 4.187327 2.767143 9.223504 3.752846 46 H 5.648031 6.985958 2.990063 9.638146 6.684031 47 H 6.642927 7.932710 3.470417 10.546507 7.753034 48 H 6.086536 6.954895 4.179175 11.326855 6.993613 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543803 1.566103 0.000000 15 C 5.901286 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817664 3.915578 4.672504 18 C 6.681404 4.387820 4.270031 3.670743 4.346645 19 C 10.395038 8.971958 8.927804 8.919858 9.263327 20 C 7.400802 5.369042 5.282674 4.933505 5.478244 21 C 8.387347 6.411921 6.528213 6.146269 6.769016 22 C 9.269591 7.492018 7.594778 7.344564 7.885159 23 C 9.276129 7.683369 7.628822 7.543309 7.934234 24 C 8.393960 6.839691 6.597737 6.599001 6.872923 25 C 7.415401 5.641222 5.342548 5.237037 5.562487 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752898 3.588085 2.534632 3.622768 3.664271 28 C 4.416895 4.729875 3.809715 4.770088 4.655185 29 C 4.715341 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400238 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601940 4.874272 5.925678 34 H 4.415399 2.666158 1.923663 2.470061 3.065414 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131704 5.747478 5.876954 4.951734 5.671630 37 H 8.626081 6.564999 6.820606 6.312874 7.046724 38 H 10.104626 8.352761 8.556322 8.275259 8.863514 39 H 8.646970 7.296847 6.938854 7.074685 7.214800 40 H 6.870125 5.155223 4.626955 4.613650 4.791251 41 H 4.048372 3.828854 2.726278 3.862662 3.817578 42 H 5.548019 6.138496 5.438463 6.176491 6.056585 43 H 5.012777 5.081098 4.701141 5.099711 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177360 2.733012 4.179110 46 H 6.091922 4.227435 2.788686 2.170469 1.092470 47 H 6.849763 4.710492 3.514997 2.171235 1.092975 48 H 5.883058 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545501 4.944594 3.764676 2.452392 2.425339 25 C 4.161964 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290129 6.762855 27 C 4.871988 7.236016 6.550083 10.519086 7.365226 28 C 6.126773 8.529385 7.903098 11.853127 8.744973 29 C 6.579276 8.992575 8.553283 12.906816 9.546382 30 C 5.875479 8.224540 7.967913 12.730618 9.097342 31 C 4.534389 6.862918 6.616152 11.491488 7.769959 32 H 6.778158 7.957522 7.075146 8.929985 7.175062 33 H 5.731464 7.623084 7.225664 11.307634 8.093146 34 H 2.422941 4.172674 3.157570 7.099724 3.771670 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187488 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752247 6.897216 42 H 7.643354 10.059201 9.629524 13.923770 10.616398 43 H 6.521881 8.787643 8.671977 13.627040 9.876252 44 H 3.379662 5.139470 5.008729 9.885166 6.130627 45 H 2.556775 3.927363 3.540329 8.132682 4.485842 46 H 2.766980 4.796046 4.187497 8.573708 5.083855 47 H 2.690401 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706833 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030882 7.922155 6.712041 27 C 8.697875 9.605010 9.358672 8.136345 7.052399 28 C 10.081122 10.988216 10.717050 9.472528 8.413227 29 C 10.846594 11.853368 11.708252 10.518026 9.377287 30 C 10.332279 11.439220 11.457125 10.361452 9.131463 31 C 8.978958 10.109912 10.189648 9.146669 7.884833 32 H 7.951000 8.403070 8.135537 7.371963 6.861306 33 H 9.105909 10.073217 10.138299 9.240116 8.181438 34 H 5.102812 5.998495 5.846031 4.729614 3.535349 35 H 6.804427 8.074363 8.403164 7.546262 6.171285 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247266 9.039770 8.662340 7.388248 6.405630 42 H 11.923651 12.919316 12.745116 11.534179 10.415441 43 H 11.065161 12.224300 12.324942 11.274810 10.012102 44 H 7.095113 8.253852 8.567162 7.791013 6.554647 45 H 5.426188 6.526770 6.825633 6.107252 4.917466 46 H 6.440606 7.428212 7.307458 6.150571 4.919988 47 H 6.779508 7.936330 8.091869 7.127204 5.814829 48 H 7.831911 8.934952 8.934952 7.822163 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434903 7.196443 7.206177 33 H 3.175269 3.709761 4.123658 4.110908 3.623970 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340648 9.143684 10.514317 11.166377 10.527570 38 H 10.055505 10.629009 12.014586 12.850479 12.390221 39 H 8.144259 8.173406 9.454850 10.592515 10.577950 40 H 5.893158 6.116851 7.454666 8.467395 8.313495 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996116 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726377 5.636930 5.956818 5.402242 48 H 2.666390 3.192216 3.926272 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042235 4.992263 0.000000 35 H 2.835495 7.123683 4.774895 3.474304 0.000000 36 H 7.861100 8.762349 8.544078 5.215458 5.207898 37 H 9.150506 8.406375 9.278424 5.631159 6.818190 38 H 11.044671 9.158217 10.911185 7.021978 8.942643 39 H 9.440849 7.425839 9.519162 5.018949 8.084040 40 H 7.126618 6.496771 7.598597 2.751823 5.630517 41 H 3.369662 5.280053 4.272448 3.172681 4.523886 42 H 3.390750 7.977499 4.877983 6.933499 6.066761 43 H 2.136516 7.994205 4.119914 6.556854 4.579255 44 H 2.813419 5.156331 2.673259 3.645017 2.556159 45 H 4.109558 4.603396 3.784963 2.558641 3.023079 46 H 4.246822 7.427320 6.271335 2.645508 3.063039 47 H 4.425966 8.601982 6.839902 3.873590 2.512080 48 H 3.062083 7.887292 5.749833 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207645 8.803789 10.085495 7.323706 5.425323 42 H 11.096165 12.249422 13.921812 11.567046 9.485203 43 H 9.734938 11.177504 13.144219 11.543311 9.235526 44 H 6.030349 7.107088 9.061112 8.306153 6.113426 45 H 4.832722 5.528847 7.345039 6.678439 4.606712 46 H 5.806963 6.876203 8.453110 6.377277 4.041480 47 H 5.372187 6.964993 8.865010 7.545889 5.158544 48 H 6.702983 8.111892 9.923971 8.087155 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494500 6.390402 6.054174 4.766647 4.410675 47 H 4.896083 6.869826 5.981177 4.904670 4.824808 48 H 3.557386 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607310715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000057 0.000000702 0.000000419 2 9 0.000000347 0.000001108 0.000000700 3 9 -0.000000467 0.000000301 -0.000000144 4 8 -0.000000092 -0.000000099 -0.000000173 5 7 0.000000592 -0.000000344 0.000000440 6 7 0.000000694 -0.000000457 0.000000059 7 7 0.000001336 -0.000000563 0.000000488 8 7 -0.000000147 -0.000000064 -0.000000240 9 7 -0.000000449 -0.000002057 -0.000001204 10 6 0.000001029 -0.000000722 0.000000144 11 6 0.000000873 -0.000000228 0.000000526 12 6 0.000000553 0.000000279 0.000000330 13 6 -0.000000022 0.000000381 0.000000136 14 6 -0.000000230 0.000000580 0.000000142 15 6 -0.000000655 0.000000906 0.000000021 16 6 -0.000000147 0.000000575 0.000000241 17 6 -0.000000143 0.000000293 0.000000115 18 6 -0.000000112 0.000000149 -0.000000079 19 6 -0.000000310 -0.000001742 -0.000000945 20 6 -0.000000161 -0.000000504 -0.000000361 21 6 -0.000000046 -0.000000614 -0.000000255 22 6 -0.000000115 -0.000001068 -0.000000511 23 6 -0.000000276 -0.000001329 -0.000000741 24 6 -0.000000441 -0.000001126 -0.000000772 25 6 -0.000000439 -0.000000724 -0.000000603 26 6 -0.000000079 0.000000537 0.000000231 27 6 -0.000000243 0.000000316 0.000000045 28 6 -0.000000319 0.000000546 0.000000034 29 6 -0.000000112 0.000000886 0.000000334 30 6 0.000000078 0.000001084 0.000000568 31 6 0.000000097 0.000000900 0.000000468 32 1 0.000001032 -0.000001170 0.000000057 33 1 0.000000899 0.000000223 0.000000552 34 1 -0.000000121 -0.000000235 -0.000000070 35 1 -0.000000052 0.000000956 0.000000403 36 1 0.000000012 0.000000293 0.000000140 37 1 0.000000147 -0.000000461 -0.000000104 38 1 0.000000030 -0.000001173 -0.000000497 39 1 -0.000000615 -0.000001343 -0.000000977 40 1 -0.000000511 -0.000000595 -0.000000588 41 1 -0.000000349 0.000000014 -0.000000177 42 1 -0.000000182 0.000001027 0.000000366 43 1 0.000000191 0.000001397 0.000000735 44 1 0.000000653 0.000000498 0.000000609 45 1 0.000000555 0.000000049 0.000000321 46 1 -0.000000818 0.000000542 -0.000000222 47 1 -0.000000812 0.000001070 0.000000011 48 1 -0.000000713 0.000001010 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000617 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 0.000000046 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= -3.37D-11 DEPred=-1.23D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00255 0.00306 0.00395 0.00556 Eigenvalues --- 0.00799 0.00940 0.01196 0.01372 0.01620 Eigenvalues --- 0.01796 0.01896 0.02043 0.02068 0.02081 Eigenvalues --- 0.02128 0.02138 0.02173 0.02178 0.02183 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02236 0.02253 0.02260 0.02293 0.02409 Eigenvalues --- 0.02485 0.02501 0.03096 0.04584 0.04636 Eigenvalues --- 0.04863 0.05078 0.05415 0.05539 0.05589 Eigenvalues --- 0.05743 0.05954 0.06540 0.06625 0.07080 Eigenvalues --- 0.07452 0.08491 0.08546 0.09756 0.12635 Eigenvalues --- 0.14936 0.15532 0.15782 0.15902 0.15954 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16019 0.16056 0.16131 0.16859 0.18333 Eigenvalues --- 0.18890 0.19465 0.20644 0.22022 0.22083 Eigenvalues --- 0.22561 0.22904 0.23314 0.23398 0.23892 Eigenvalues --- 0.24205 0.24455 0.24703 0.24939 0.24983 Eigenvalues --- 0.25072 0.25306 0.25793 0.25966 0.27148 Eigenvalues --- 0.27831 0.29011 0.29403 0.29523 0.30878 Eigenvalues --- 0.32011 0.33449 0.34383 0.34468 0.34548 Eigenvalues --- 0.34607 0.34731 0.34801 0.34818 0.35327 Eigenvalues --- 0.35414 0.35455 0.35489 0.35491 0.35499 Eigenvalues --- 0.35675 0.35876 0.35967 0.36369 0.36623 Eigenvalues --- 0.39785 0.40037 0.40895 0.41684 0.42317 Eigenvalues --- 0.42872 0.43976 0.45370 0.45711 0.46579 Eigenvalues --- 0.46767 0.46824 0.47339 0.47485 0.47718 Eigenvalues --- 0.47956 0.48031 0.49038 0.51365 0.52134 Eigenvalues --- 0.52710 0.53842 0.54992 0.56822 0.59236 Eigenvalues --- 0.62771 0.67665 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.24520985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84526814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94747 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 -0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D12 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D13 0.03876 0.00000 0.00000 0.00000 0.00000 0.03876 D14 -1.55417 -0.00000 0.00000 -0.00001 -0.00001 -1.55418 D15 2.58286 -0.00000 0.00000 -0.00001 -0.00001 2.58285 D16 0.54443 -0.00000 0.00000 -0.00001 -0.00001 0.54441 D17 1.55515 -0.00000 0.00000 -0.00002 -0.00002 1.55513 D18 -0.59101 -0.00000 0.00000 -0.00002 -0.00002 -0.59102 D19 -2.62944 -0.00000 0.00000 -0.00002 -0.00002 -2.62946 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D24 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 -0.00849 -0.00000 0.00000 -0.00000 -0.00000 -0.00849 D27 -3.12395 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D30 0.92994 -0.00000 0.00000 -0.00001 -0.00001 0.92993 D31 3.04441 -0.00000 0.00000 -0.00001 -0.00001 3.04440 D32 -1.12462 -0.00000 0.00000 -0.00001 -0.00001 -1.12462 D33 3.05824 -0.00000 0.00000 -0.00001 -0.00001 3.05823 D34 -1.11048 0.00000 0.00000 -0.00001 -0.00001 -1.11049 D35 1.00368 -0.00000 0.00000 -0.00001 -0.00001 1.00367 D36 -1.13816 -0.00000 0.00000 -0.00001 -0.00001 -1.13816 D37 0.97631 0.00000 0.00000 -0.00001 -0.00001 0.97630 D38 3.09047 -0.00000 0.00000 -0.00001 -0.00001 3.09046 D39 -1.05822 0.00000 0.00000 -0.00000 -0.00000 -1.05822 D40 1.07149 -0.00000 0.00000 -0.00000 -0.00000 1.07149 D41 3.13556 0.00000 0.00000 -0.00000 -0.00000 3.13556 D42 3.11568 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D43 -1.03780 -0.00000 0.00000 -0.00000 -0.00000 -1.03781 D44 1.02627 -0.00000 0.00000 -0.00000 -0.00000 1.02627 D45 1.00820 -0.00000 0.00000 -0.00000 -0.00000 1.00820 D46 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D47 -1.08121 0.00000 0.00000 -0.00000 -0.00000 -1.08121 D48 -0.01076 -0.00000 0.00000 0.00000 0.00000 -0.01075 D49 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13941 D50 2.07160 -0.00000 0.00000 0.00000 0.00000 2.07161 D51 -1.05706 -0.00000 0.00000 0.00000 0.00000 -1.05705 D52 -2.10959 0.00000 0.00000 0.00000 0.00000 -2.10959 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00843 -0.00000 0.00000 -0.00000 -0.00000 1.00843 D55 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10329 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13125 0.00000 0.00000 -0.00000 -0.00000 -1.13125 D58 0.96361 0.00000 0.00000 -0.00000 -0.00000 0.96361 D59 3.05347 0.00000 0.00000 -0.00000 -0.00000 3.05347 D60 3.08741 -0.00000 0.00000 -0.00000 -0.00000 3.08741 D61 -1.10092 -0.00000 0.00000 -0.00000 -0.00000 -1.10092 D62 0.98895 0.00000 0.00000 -0.00000 -0.00000 0.98895 D63 2.36273 0.00000 0.00000 0.00001 0.00001 2.36274 D64 -0.80737 0.00000 0.00000 0.00000 0.00000 -0.80736 D65 -1.76922 0.00000 0.00000 0.00001 0.00001 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-0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.096668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979601 6.699426 2 9 0 -1.992927 10.817318 2.790000 3 9 0 2.391714 9.344655 -0.041145 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110818 11.214836 5.090537 6 7 0 2.125980 10.941475 5.938237 7 7 0 2.680520 12.652098 4.565139 8 7 0 -0.489388 7.380089 6.492351 9 7 0 3.766343 4.199563 11.972099 10 6 0 3.039771 11.828151 5.583331 11 6 0 1.458939 12.232366 4.281674 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352563 8.344650 4.379815 15 6 0 -1.369934 7.119552 3.456025 16 6 0 -1.475390 7.895776 5.810368 17 6 0 -2.183659 7.277680 8.054405 18 6 0 -0.864066 7.030350 7.772209 19 6 0 2.981162 4.681610 11.262025 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820001 5.786790 10.912807 23 6 0 2.016300 5.273473 10.389817 24 6 0 2.265877 5.345490 9.012168 25 6 0 1.325435 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730913 27 6 0 1.188580 9.284520 1.974888 28 6 0 1.303361 9.709065 0.659848 29 6 0 0.339645 10.492819 0.044271 30 6 0 -0.778891 10.860404 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885206 6.083318 33 1 0 0.800423 12.633036 3.523717 34 1 0 0.898003 7.980132 5.330228 35 1 0 -2.210839 8.979670 4.144134 36 1 0 -2.733854 7.070060 8.960986 37 1 0 -1.020707 6.776024 10.485695 38 1 0 0.630802 5.739472 11.979769 39 1 0 3.190809 4.948465 8.607671 40 1 0 1.513918 5.969650 7.105314 41 1 0 1.961096 8.671639 2.422041 42 1 0 0.462827 10.805707 -0.986429 43 1 0 -1.565315 11.471706 0.356968 44 1 0 -0.941788 11.087791 4.836458 45 1 0 -0.251484 10.115240 6.146727 46 1 0 -0.490352 6.497012 3.635664 47 1 0 -2.265418 6.519786 3.637637 48 1 0 -1.371622 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638884 4.246577 4.795845 0.000000 5 N 5.447160 3.883777 5.610028 2.852690 0.000000 6 N 5.939290 5.185769 6.194631 3.086518 1.350509 7 N 7.633140 5.325283 5.678066 4.516450 2.192197 8 N 2.556046 5.270917 7.405864 2.760246 4.385319 9 N 9.349189 12.699402 13.140761 9.010798 10.179478 10 C 7.219429 5.844016 6.182431 4.074443 2.083233 11 C 6.595991 4.017814 5.281638 3.827847 1.345665 12 C 4.088697 3.015325 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879158 2.439855 3.848551 15 C 3.715525 3.808567 5.597435 2.963712 5.059358 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976863 5.927840 18 C 2.543211 6.359077 8.775227 4.071884 5.348033 19 C 8.188817 11.582905 12.241450 7.976192 9.179787 20 C 3.982842 7.642768 9.471576 4.748526 6.060818 21 C 4.699232 8.734583 10.828702 6.071180 7.054587 22 C 6.073791 9.959857 11.624015 6.958094 7.965368 23 C 6.764639 10.225719 11.203590 6.762862 8.012619 24 C 6.297183 9.316312 9.898062 5.606436 7.152802 25 C 4.981852 7.997006 8.961782 4.468580 6.129244 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595435 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007339 6.918983 6.822184 4.796761 3.125431 33 H 6.776553 3.411448 5.104301 4.321750 2.136015 34 H 4.098936 4.781198 5.739750 0.978006 3.250546 35 H 2.845901 2.293058 6.231634 3.357381 4.114007 36 H 2.448586 7.257546 10.605827 6.040635 6.851354 37 H 4.423416 8.746484 11.360318 6.573826 7.304395 38 H 6.770045 10.822214 12.672826 7.979121 8.813146 39 H 7.122443 9.754990 9.734837 5.794626 7.480908 40 H 4.926433 7.376976 7.951922 3.621680 5.633275 41 H 6.560959 4.513716 2.589530 2.251254 3.783079 42 H 8.877646 4.504696 2.597853 5.994216 6.125095 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150525 2.316471 6.159688 3.361969 2.072170 45 H 3.497464 3.846187 6.772743 2.721006 2.044631 46 H 4.208445 4.651658 5.471224 2.630916 5.190208 47 H 3.463483 4.388795 6.572838 3.945900 5.962666 48 H 4.611361 3.467375 4.882056 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446436 0.000000 9 N 9.195197 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603346 3.376481 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011487 4.295836 14 C 4.612206 5.903746 2.477551 10.051255 5.733745 15 C 5.743682 6.945889 3.172146 10.364902 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039416 8.044848 2.306741 7.760520 7.355081 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261959 10.414766 6.486625 1.163221 9.128201 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556429 8.807999 3.732667 4.832395 7.737543 22 C 7.281668 9.533460 4.877861 3.510316 8.356359 23 C 7.207971 9.424021 5.089848 2.592209 8.192290 24 C 6.386209 8.563557 4.252124 3.510804 7.374329 25 C 5.553133 7.755986 2.871227 4.833460 6.673562 26 C 4.022951 4.382453 4.426895 11.345024 4.658968 27 C 4.396857 4.502873 5.181689 11.508514 4.787257 28 C 5.482420 5.080286 6.531169 12.821385 5.634388 29 C 6.175040 5.529958 7.207920 13.914755 6.305155 30 C 5.915515 5.427866 6.690447 13.789892 6.207722 31 C 4.908445 4.873115 5.365947 12.571720 5.433840 32 H 2.101074 2.151185 6.371510 9.685056 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058655 1.906682 8.162998 4.411176 35 H 5.086795 6.131017 3.322074 10.947747 6.144431 36 H 6.909619 8.932976 3.350807 7.717456 8.208698 37 H 6.923293 9.125804 4.073572 5.635902 8.126785 38 H 8.111504 10.342266 5.835941 3.493278 9.153664 39 H 6.646495 8.714838 4.891955 3.494492 7.516616 40 H 5.143513 7.243518 2.525529 5.647320 6.242330 41 H 4.188433 4.577607 4.923454 10.698691 4.595743 42 H 7.122887 6.256775 8.280925 14.915690 7.130763 43 H 6.712479 6.093369 7.452642 14.704487 6.974865 44 H 3.262901 3.954970 4.085792 10.978686 4.118102 45 H 2.525562 4.187328 2.767147 9.223509 3.752844 46 H 5.648033 6.985945 2.990064 9.638147 6.684027 47 H 6.642926 7.932705 3.470417 10.546509 7.753031 48 H 6.086542 6.954890 4.179175 11.326855 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564191 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481244 17 C 7.214633 4.789585 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395017 8.971958 8.927801 8.919857 9.263327 20 C 7.400796 5.369047 5.282674 4.933505 5.478242 21 C 8.387371 6.411947 6.528227 6.146273 6.769011 22 C 9.269607 7.492040 7.594788 7.344567 7.885154 23 C 9.276112 7.683370 7.628820 7.543308 7.934233 24 C 8.393913 6.839672 6.597723 6.598997 6.872928 25 C 7.415355 5.641201 5.342532 5.237033 5.562491 26 C 3.319379 2.518484 1.525002 2.538028 2.997899 27 C 3.752886 3.588086 2.534632 3.622767 3.664266 28 C 4.416885 4.729876 3.809715 4.770086 4.655179 29 C 4.715340 5.090188 4.354571 5.125928 5.093295 30 C 4.371714 4.400236 3.851725 4.424439 4.633989 31 C 3.675739 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874270 5.925667 34 H 4.415383 2.666160 1.923664 2.470062 3.065415 35 H 4.905734 2.736073 2.168891 1.093359 2.154217 36 H 8.131720 5.747492 5.876958 4.951734 5.671624 37 H 8.626134 6.565044 6.820630 6.312882 7.046717 38 H 10.104660 8.352794 8.556339 8.275264 8.863508 39 H 8.646897 7.296813 6.938830 7.074678 7.214807 40 H 6.870049 5.155181 4.626924 4.613641 4.791261 41 H 4.048354 3.828855 2.726278 3.862660 3.817573 42 H 5.548018 6.138495 5.438463 6.176490 6.056580 43 H 5.012788 5.081096 4.701141 5.099710 5.346361 44 H 2.716860 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241214 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161961 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871986 7.236016 6.550082 10.519080 7.365224 28 C 6.126772 8.529385 7.903097 11.853121 8.744971 29 C 6.579275 8.992576 8.553283 12.906811 9.546380 30 C 5.875479 8.224543 7.967914 12.730614 9.097341 31 C 4.534389 6.862921 6.616153 11.491485 7.769959 32 H 6.778148 7.957513 7.075128 8.929943 7.175038 33 H 5.731468 7.623104 7.225669 11.307617 8.093145 34 H 2.422941 4.172675 3.157570 7.099720 3.771669 35 H 2.119445 4.264707 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741403 2.729876 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634031 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752240 6.897213 42 H 7.643353 10.059202 9.629523 13.923765 10.616396 43 H 6.521881 8.787647 8.671978 13.627037 9.876252 44 H 3.379673 5.139491 5.008743 9.885171 6.130639 45 H 2.556776 3.927376 3.540338 8.132687 4.485851 46 H 2.766980 4.796040 4.187495 8.573708 5.083854 47 H 2.690400 4.482067 4.395356 9.435931 5.582071 48 H 3.436364 5.706828 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922140 6.712025 27 C 8.697884 9.605017 9.358667 8.136328 7.052382 28 C 10.081131 10.988223 10.717045 9.472511 8.413210 29 C 10.846604 11.853376 11.708248 10.518010 9.377271 30 C 10.332291 11.439229 11.457122 10.361437 9.131448 31 C 8.978970 10.109922 10.189646 9.146656 7.884819 32 H 7.951006 8.403068 8.135500 7.371892 6.861240 33 H 9.105938 10.073237 10.138286 9.240074 8.181398 34 H 5.102822 5.998502 5.846028 4.729598 3.535331 35 H 6.804432 8.074367 8.403164 7.546257 6.171280 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662334 7.388229 6.405611 42 H 11.923660 12.919323 12.745112 11.534162 10.415426 43 H 11.065173 12.224309 12.324940 11.274797 10.012089 44 H 7.095145 8.253879 8.567168 7.791000 6.554633 45 H 5.426219 6.526796 6.825640 6.107239 4.917450 46 H 6.440599 7.428206 7.307457 6.150576 4.919995 47 H 6.779497 7.936321 8.091869 7.127215 5.814840 48 H 7.831907 8.934949 8.934952 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626979 5.615440 6.434932 7.196472 7.206201 33 H 3.175251 3.709729 4.123627 4.110887 3.623962 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143704 10.514337 11.166398 10.527593 38 H 10.055520 10.629023 12.014600 12.850494 12.390237 39 H 8.144233 8.173378 9.454822 10.592488 10.577925 40 H 5.893128 6.116819 7.454636 8.467367 8.313468 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996111 4.060387 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324181 3.653381 4.731826 5.436310 5.219640 47 H 4.007284 4.726372 5.636924 5.956813 5.402238 48 H 2.666386 3.192211 3.926266 4.231990 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774903 3.474305 0.000000 36 H 7.861105 8.762340 8.544103 5.215460 5.207899 37 H 9.150530 8.406409 9.278482 5.631178 6.818201 38 H 11.044687 9.158235 10.911224 7.021990 8.942649 39 H 9.440826 7.425738 9.519094 5.018924 8.084032 40 H 7.126591 6.496674 7.598527 2.751785 5.630508 41 H 3.369662 5.280072 4.272413 3.172680 4.523885 42 H 3.390750 7.977532 4.877963 6.933499 6.066761 43 H 2.136516 7.994230 4.119916 6.556854 4.579255 44 H 2.813415 5.156331 2.673269 3.645021 2.556165 45 H 4.109554 4.603392 3.784968 2.558647 3.023073 46 H 4.246819 7.427317 6.271317 2.645509 3.063039 47 H 4.425964 8.601980 6.839896 3.873591 2.512080 48 H 3.062079 7.887297 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323676 5.425289 42 H 11.096166 12.249443 13.921826 11.567019 9.485175 43 H 9.734942 11.177528 13.144236 11.543288 9.235501 44 H 6.030372 7.107140 9.061150 8.306125 6.113392 45 H 4.832735 5.528897 7.345076 6.678411 4.606673 46 H 5.806955 6.876194 8.453102 6.377287 4.041495 47 H 5.372176 6.964974 8.864996 7.545906 5.158568 48 H 6.702977 8.111887 9.923967 8.087159 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996543 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494494 6.390395 6.054170 4.766649 4.410676 47 H 4.896077 6.869821 5.981174 4.904675 4.824806 48 H 3.557381 5.128036 4.538488 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293249 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610269493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000023 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000050 0.000000786 0.000000321 2 9 0.000000298 0.000001123 0.000000649 3 9 -0.000000478 0.000000321 -0.000000145 4 8 -0.000000164 0.000000005 -0.000000231 5 7 0.000000859 0.000000030 0.000000226 6 7 0.000000877 -0.000000721 0.000000348 7 7 0.000000849 -0.000000521 0.000000194 8 7 -0.000000270 0.000000240 0.000000030 9 7 -0.000000397 -0.000002087 -0.000001158 10 6 0.000000876 -0.000000943 0.000000243 11 6 0.000000953 -0.000000027 0.000000472 12 6 0.000000533 0.000000033 0.000000365 13 6 0.000000110 0.000000387 0.000000189 14 6 -0.000000189 0.000000645 0.000000241 15 6 -0.000000686 0.000000777 -0.000000014 16 6 -0.000000124 0.000000358 0.000000019 17 6 0.000000075 0.000000382 0.000000061 18 6 -0.000000146 -0.000000275 -0.000000010 19 6 -0.000000349 -0.000001740 -0.000000975 20 6 -0.000000206 -0.000000428 -0.000000294 21 6 -0.000000019 -0.000000644 -0.000000386 22 6 -0.000000013 -0.000001034 -0.000000539 23 6 -0.000000372 -0.000001272 -0.000000757 24 6 -0.000000508 -0.000001159 -0.000000815 25 6 -0.000000355 -0.000000751 -0.000000506 26 6 0.000000044 0.000000496 0.000000229 27 6 -0.000000207 0.000000329 -0.000000019 28 6 -0.000000305 0.000000494 0.000000134 29 6 -0.000000130 0.000000902 0.000000306 30 6 0.000000066 0.000001104 0.000000514 31 6 0.000000085 0.000000967 0.000000473 32 1 0.000001093 -0.000001165 0.000000092 33 1 0.000000989 0.000000162 0.000000691 34 1 -0.000000266 -0.000000107 -0.000000108 35 1 -0.000000025 0.000000985 0.000000418 36 1 0.000000065 0.000000321 0.000000189 37 1 0.000000150 -0.000000416 -0.000000111 38 1 0.000000055 -0.000001162 -0.000000500 39 1 -0.000000639 -0.000001367 -0.000000949 40 1 -0.000000545 -0.000000645 -0.000000568 41 1 -0.000000366 0.000000044 -0.000000189 42 1 -0.000000178 0.000001030 0.000000363 43 1 0.000000185 0.000001401 0.000000739 44 1 0.000000677 0.000000457 0.000000577 45 1 0.000000547 0.000000088 0.000000377 46 1 -0.000000838 0.000000552 -0.000000234 47 1 -0.000000835 0.000001040 -0.000000002 48 1 -0.000000726 0.000001000 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000048 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= 5.14D-11 DEPred=-1.10D-11 R=-4.69D+00 Trust test=-4.69D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00264 0.00304 0.00396 0.00531 Eigenvalues --- 0.00803 0.00944 0.01222 0.01353 0.01622 Eigenvalues --- 0.01795 0.01900 0.02044 0.02068 0.02079 Eigenvalues --- 0.02128 0.02138 0.02173 0.02178 0.02183 Eigenvalues --- 0.02187 0.02202 0.02208 0.02211 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02293 0.02409 Eigenvalues --- 0.02485 0.02500 0.03101 0.04598 0.04633 Eigenvalues --- 0.04891 0.05085 0.05407 0.05539 0.05588 Eigenvalues --- 0.05731 0.05966 0.06555 0.06630 0.07078 Eigenvalues --- 0.07453 0.08484 0.08547 0.09764 0.12629 Eigenvalues --- 0.14906 0.15540 0.15790 0.15908 0.15957 Eigenvalues --- 0.15999 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16020 0.16059 0.16131 0.16861 0.18388 Eigenvalues --- 0.18954 0.19471 0.20672 0.22028 0.22115 Eigenvalues --- 0.22590 0.22901 0.23298 0.23380 0.23876 Eigenvalues --- 0.24189 0.24485 0.24705 0.24938 0.24982 Eigenvalues --- 0.25075 0.25276 0.25794 0.25985 0.27152 Eigenvalues --- 0.27783 0.28987 0.29403 0.29517 0.30874 Eigenvalues --- 0.32034 0.33451 0.34413 0.34469 0.34547 Eigenvalues --- 0.34623 0.34736 0.34815 0.34820 0.35327 Eigenvalues --- 0.35414 0.35456 0.35488 0.35491 0.35501 Eigenvalues --- 0.35676 0.35869 0.35968 0.36380 0.36637 Eigenvalues --- 0.39780 0.40057 0.40895 0.41687 0.42322 Eigenvalues --- 0.42875 0.43995 0.45365 0.45710 0.46577 Eigenvalues --- 0.46783 0.46836 0.47356 0.47491 0.47721 Eigenvalues --- 0.47962 0.48036 0.49038 0.51426 0.52185 Eigenvalues --- 0.52638 0.53807 0.54978 0.56700 0.59250 Eigenvalues --- 0.62703 0.67707 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.39668081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80939244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 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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=-1.057017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699425 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428163 4.480960 5 7 0 1.110811 11.214838 5.090536 6 7 0 2.125985 10.941475 5.938221 7 7 0 2.680492 12.652123 4.565140 8 7 0 -0.489386 7.380081 6.492348 9 7 0 3.766335 4.199552 11.972103 10 6 0 3.039763 11.828165 5.583315 11 6 0 1.458912 12.232384 4.281684 12 6 0 -0.109653 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369927 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810365 17 6 0 -2.183655 7.277685 8.054405 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981155 4.681600 11.262028 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362717 10.063659 22 6 0 0.820016 5.786823 10.912812 23 6 0 2.016296 5.273466 10.389819 24 6 0 2.265857 5.345446 9.012165 25 6 0 1.325418 5.920749 8.171874 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339653 10.492827 0.044275 30 6 0 -0.778886 10.860407 0.785719 31 6 0 -0.891557 10.436087 2.100026 32 1 0 3.997564 11.885222 6.083291 33 1 0 0.800382 12.633058 3.523741 34 1 0 0.898005 7.980128 5.330226 35 1 0 -2.210836 8.979661 4.144130 36 1 0 -2.733848 7.070069 8.960988 37 1 0 -1.020675 6.776090 10.485700 38 1 0 0.630830 5.739534 11.979778 39 1 0 3.190775 4.948390 8.607665 40 1 0 1.513888 5.969581 7.105307 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462837 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087778 4.836467 45 1 0 -0.251478 10.115229 6.146731 46 1 0 -0.490345 6.497007 3.635661 47 1 0 -2.265411 6.519778 3.637631 48 1 0 -1.371614 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447152 3.883772 5.610022 2.852696 0.000000 6 N 5.939292 5.185764 6.194606 3.086514 1.350509 7 N 7.633130 5.325270 5.678066 4.516466 2.192197 8 N 2.556047 5.270918 7.405867 2.760247 4.385324 9 N 9.349188 12.699404 13.140767 9.010802 10.179490 10 C 7.219428 5.844006 6.182408 4.074448 2.083232 11 C 6.595977 4.017803 5.281650 3.827864 1.345665 12 C 4.088686 3.015328 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879161 2.439854 3.848551 15 C 3.715531 3.808568 5.597440 2.963712 5.059360 16 C 1.737195 4.233895 7.161981 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927833 18 C 2.543212 6.359075 8.775229 4.071884 5.348034 19 C 8.188816 11.582906 12.241455 7.976196 9.179799 20 C 3.982842 7.642767 9.471578 4.748527 6.060821 21 C 4.699232 8.734570 10.828694 6.071170 7.054564 22 C 6.073791 9.959847 11.624009 6.958086 7.965351 23 C 6.764638 10.225720 11.203595 6.762865 8.012628 24 C 6.297181 9.316324 9.898078 5.606451 7.152836 25 C 4.981851 7.997019 8.961798 4.468597 6.129280 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650420 3.665979 28 C 7.595435 4.078148 1.344877 4.036066 4.683520 29 C 7.844186 3.617350 2.352990 4.949820 5.155651 30 C 6.931967 2.343692 3.610253 4.800009 4.714661 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007343 6.918972 6.822152 4.796764 3.125431 33 H 6.776531 3.411434 5.104335 4.321773 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250552 35 H 2.845899 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423416 8.746459 11.360300 6.573805 7.304349 38 H 6.770046 10.822197 12.672813 7.979107 8.813115 39 H 7.122442 9.755011 9.734863 5.794652 7.480964 40 H 4.926430 7.376999 7.951950 3.621715 5.633338 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125087 43 H 7.374416 2.555528 4.510091 5.769582 5.443736 44 H 4.150505 2.316475 6.159692 3.361969 2.072169 45 H 3.497457 3.846194 6.772740 2.721003 2.044632 46 H 4.208451 4.651660 5.471231 2.630916 5.190211 47 H 3.463492 4.388796 6.572844 3.945899 5.962667 48 H 4.611365 3.467378 4.882062 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446447 0.000000 9 N 9.195217 11.291064 7.632473 0.000000 10 C 1.321805 1.358184 5.750364 9.976986 0.000000 11 C 2.203531 1.322417 5.676948 11.357514 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297844 4.422840 2.970392 10.011490 4.295834 14 C 4.612207 5.903748 2.477550 10.051256 5.733746 15 C 5.743680 6.945895 3.172146 10.364902 6.792779 16 C 4.718322 6.437766 1.305080 8.894082 5.991818 17 C 6.039420 8.044842 2.306741 7.760518 7.355084 18 C 5.253648 7.379263 1.378673 6.862442 6.561263 19 C 8.261977 10.414794 6.486625 1.163221 9.128231 20 C 5.644381 7.883941 2.462906 5.393102 6.870772 21 C 6.556415 8.807981 3.732664 4.832395 7.737531 22 C 7.281659 9.533450 4.877859 3.510316 8.356353 23 C 7.207988 9.424045 5.089848 2.592209 8.192316 24 C 6.386254 8.563614 4.252127 3.510803 7.374387 25 C 5.553179 7.756039 2.871232 4.833460 6.673618 26 C 4.022938 4.382450 4.426896 11.345027 4.658957 27 C 4.396837 4.502875 5.181691 11.508518 4.787241 28 C 5.482397 5.080282 6.531171 12.821390 5.634367 29 C 6.175019 5.529946 7.207922 13.914760 6.305132 30 C 5.915499 5.427851 6.690447 13.789895 6.207702 31 C 4.908433 4.873103 5.365948 12.571723 5.433826 32 H 2.101074 2.151185 6.371526 9.685097 1.081949 33 H 3.232397 2.149346 6.170080 12.300232 3.147146 34 H 3.263000 5.058671 1.906683 8.163002 4.411187 35 H 5.086796 6.131013 3.322074 10.947748 6.144430 36 H 6.909623 8.932966 3.350806 7.717452 8.208699 37 H 6.923256 9.125757 4.073565 5.635903 8.126746 38 H 8.111479 10.342237 5.835938 3.493278 9.153640 39 H 6.646561 8.714924 4.891960 3.494491 7.516701 40 H 5.143586 7.243603 2.525537 5.647320 6.242416 41 H 4.188413 4.577616 4.923456 10.698696 4.595731 42 H 7.122865 6.256762 8.280927 14.915695 7.130738 43 H 6.712464 6.093351 7.452643 14.704490 6.974845 44 H 3.262904 3.954966 4.085784 10.978681 4.118101 45 H 2.525567 4.187327 2.767143 9.223503 3.752846 46 H 5.648031 6.985957 2.990064 9.638147 6.684030 47 H 6.642927 7.932710 3.470417 10.546508 7.753034 48 H 6.086536 6.954894 4.179175 11.326855 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817664 3.915578 4.672504 18 C 6.681404 4.387820 4.270031 3.670743 4.346645 19 C 10.395035 8.971957 8.927803 8.919858 9.263327 20 C 7.400802 5.369042 5.282673 4.933505 5.478244 21 C 8.387347 6.411921 6.528214 6.146269 6.769016 22 C 9.269590 7.492018 7.594778 7.344564 7.885159 23 C 9.276127 7.683368 7.628822 7.543308 7.934234 24 C 8.393957 6.839689 6.597736 6.599001 6.872924 25 C 7.415398 5.641220 5.342547 5.237037 5.562487 26 C 3.319383 2.518484 1.525002 2.538029 2.997902 27 C 3.752897 3.588085 2.534632 3.622768 3.664271 28 C 4.416893 4.729875 3.809715 4.770088 4.655184 29 C 4.715340 5.090188 4.354571 5.125930 5.093300 30 C 4.371708 4.400238 3.851725 4.424440 4.633992 31 C 3.675734 3.114047 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415398 2.666159 1.923663 2.470061 3.065414 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131704 5.747479 5.876954 4.951734 5.671630 37 H 8.626083 6.565000 6.820607 6.312874 7.046724 38 H 10.104626 8.352762 8.556322 8.275259 8.863514 39 H 8.646966 7.296845 6.938852 7.074685 7.214801 40 H 6.870121 5.155221 4.626953 4.613650 4.791251 41 H 4.048371 3.828854 2.726278 3.862662 3.817578 42 H 5.548018 6.138496 5.438463 6.176491 6.056585 43 H 5.012777 5.081098 4.701141 5.099711 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177360 2.733013 4.179110 46 H 6.091921 4.227435 2.788686 2.170469 1.092470 47 H 6.849763 4.710492 3.514997 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545501 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519085 7.365226 28 C 6.126773 8.529385 7.903098 11.853126 8.744972 29 C 6.579276 8.992575 8.553283 12.906815 9.546381 30 C 5.875479 8.224541 7.967913 12.730617 9.097341 31 C 4.534389 6.862918 6.616152 11.491488 7.769959 32 H 6.778158 7.957522 7.075145 8.929981 7.175061 33 H 5.731465 7.623084 7.225664 11.307632 8.093145 34 H 2.422941 4.172674 3.157570 7.099723 3.771670 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187488 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035313 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752245 6.897215 42 H 7.643354 10.059201 9.629524 13.923769 10.616397 43 H 6.521881 8.787644 8.671977 13.627040 9.876252 44 H 3.379663 5.139470 5.008729 9.885165 6.130627 45 H 2.556775 3.927364 3.540329 8.132681 4.485842 46 H 2.766980 4.796046 4.187498 8.573709 5.083855 47 H 2.690401 4.482075 4.395359 9.435931 5.582074 48 H 3.436364 5.706833 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030881 7.922154 6.712040 27 C 8.697875 9.605009 9.358671 8.136343 7.052398 28 C 10.081121 10.988215 10.717049 9.472526 8.413225 29 C 10.846594 11.853368 11.708251 10.518024 9.377286 30 C 10.332280 11.439220 11.457124 10.361451 9.131462 31 C 8.978958 10.109912 10.189648 9.146668 7.884832 32 H 7.950999 8.403069 8.135535 7.371959 6.861303 33 H 9.105910 10.073217 10.138297 9.240114 8.181436 34 H 5.102812 5.998494 5.846030 4.729613 3.535347 35 H 6.804427 8.074363 8.403164 7.546262 6.171285 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662339 7.388246 6.405628 42 H 11.923650 12.919316 12.745115 11.534177 10.415440 43 H 11.065162 12.224300 12.324941 11.274809 10.012101 44 H 7.095114 8.253852 8.567161 7.791011 6.554646 45 H 5.426189 6.526770 6.825633 6.107251 4.917465 46 H 6.440606 7.428212 7.307458 6.150571 4.919989 47 H 6.779508 7.936330 8.091869 7.127205 5.814830 48 H 7.831911 8.934952 8.934952 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434903 7.196443 7.206177 33 H 3.175268 3.709759 4.123656 4.110906 3.623969 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340648 9.143684 10.514317 11.166377 10.527570 38 H 10.055505 10.629009 12.014586 12.850479 12.390222 39 H 8.144257 8.173403 9.454847 10.592513 10.577948 40 H 5.893156 6.116849 7.454664 8.467393 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996116 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219644 47 H 4.007287 4.726377 5.636930 5.956818 5.402242 48 H 2.666389 3.192216 3.926272 4.231996 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042235 4.992262 0.000000 35 H 2.835495 7.123683 4.774895 3.474304 0.000000 36 H 7.861101 8.762348 8.544079 5.215458 5.207898 37 H 9.150507 8.406376 9.278426 5.631159 6.818190 38 H 11.044671 9.158217 10.911186 7.021978 8.942643 39 H 9.440848 7.425834 9.519158 5.018947 8.084039 40 H 7.126617 6.496766 7.598594 2.751821 5.630517 41 H 3.369662 5.280053 4.272446 3.172680 4.523886 42 H 3.390750 7.977499 4.877981 6.933499 6.066762 43 H 2.136516 7.994206 4.119913 6.556854 4.579255 44 H 2.813420 5.156331 2.673260 3.645018 2.556160 45 H 4.109558 4.603396 3.784963 2.558642 3.023079 46 H 4.246822 7.427319 6.271334 2.645508 3.063039 47 H 4.425966 8.601982 6.839902 3.873590 2.512080 48 H 3.062083 7.887292 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803788 10.085494 7.323703 5.425321 42 H 11.096165 12.249422 13.921812 11.567043 9.485201 43 H 9.734938 11.177505 13.144220 11.543310 9.235524 44 H 6.030350 7.107089 9.061112 8.306151 6.113424 45 H 4.832722 5.528849 7.345040 6.678437 4.606710 46 H 5.806963 6.876203 8.453110 6.377278 4.041480 47 H 5.372186 6.964992 8.865010 7.545890 5.158545 48 H 6.702983 8.111892 9.923971 8.087155 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538950 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494500 6.390401 6.054174 4.766647 4.410675 47 H 4.896082 6.869826 5.981177 4.904671 4.824808 48 H 3.557385 5.128042 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607999887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2643 497. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2618 2499. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000709 0.000000410 2 9 0.000000369 0.000001099 0.000000707 3 9 -0.000000462 0.000000301 -0.000000148 4 8 -0.000000106 -0.000000126 -0.000000106 5 7 0.000000595 -0.000000327 0.000000445 6 7 0.000000707 -0.000000475 0.000000058 7 7 0.000001322 -0.000000555 0.000000490 8 7 -0.000000164 -0.000000075 -0.000000226 9 7 -0.000000443 -0.000002063 -0.000001197 10 6 0.000001022 -0.000000722 0.000000144 11 6 0.000000884 -0.000000227 0.000000510 12 6 0.000000541 0.000000260 0.000000336 13 6 -0.000000009 0.000000363 0.000000136 14 6 -0.000000212 0.000000597 0.000000154 15 6 -0.000000660 0.000000897 0.000000009 16 6 -0.000000133 0.000000589 0.000000231 17 6 -0.000000128 0.000000277 0.000000119 18 6 -0.000000113 0.000000148 -0.000000062 19 6 -0.000000316 -0.000001736 -0.000000952 20 6 -0.000000166 -0.000000498 -0.000000355 21 6 -0.000000044 -0.000000617 -0.000000263 22 6 -0.000000119 -0.000001062 -0.000000511 23 6 -0.000000272 -0.000001331 -0.000000742 24 6 -0.000000440 -0.000001130 -0.000000772 25 6 -0.000000443 -0.000000721 -0.000000599 26 6 -0.000000090 0.000000549 0.000000202 27 6 -0.000000231 0.000000317 0.000000031 28 6 -0.000000317 0.000000538 0.000000049 29 6 -0.000000113 0.000000890 0.000000321 30 6 0.000000074 0.000001087 0.000000566 31 6 0.000000080 0.000000899 0.000000485 32 1 0.000001030 -0.000001170 0.000000058 33 1 0.000000903 0.000000223 0.000000556 34 1 -0.000000129 -0.000000202 -0.000000103 35 1 -0.000000047 0.000000965 0.000000395 36 1 0.000000013 0.000000293 0.000000141 37 1 0.000000149 -0.000000461 -0.000000105 38 1 0.000000031 -0.000001173 -0.000000496 39 1 -0.000000616 -0.000001344 -0.000000977 40 1 -0.000000512 -0.000000598 -0.000000586 41 1 -0.000000360 0.000000025 -0.000000186 42 1 -0.000000181 0.000001029 0.000000361 43 1 0.000000189 0.000001399 0.000000734 44 1 0.000000651 0.000000499 0.000000599 45 1 0.000000551 0.000000046 0.000000321 46 1 -0.000000819 0.000000542 -0.000000222 47 1 -0.000000812 0.000001069 0.000000012 48 1 -0.000000714 0.000001005 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000617 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 0.000000042 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= -3.55D-11 DEPred=-1.06D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00254 0.00306 0.00396 0.00548 Eigenvalues --- 0.00799 0.00940 0.01194 0.01373 0.01620 Eigenvalues --- 0.01796 0.01898 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02138 0.02173 0.02178 0.02183 Eigenvalues --- 0.02187 0.02202 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02293 0.02407 Eigenvalues --- 0.02485 0.02501 0.03096 0.04591 0.04636 Eigenvalues --- 0.04865 0.05080 0.05416 0.05539 0.05587 Eigenvalues --- 0.05744 0.05958 0.06550 0.06635 0.07083 Eigenvalues --- 0.07459 0.08498 0.08549 0.09761 0.12628 Eigenvalues --- 0.14932 0.15534 0.15785 0.15899 0.15954 Eigenvalues --- 0.15999 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16020 0.16060 0.16135 0.16867 0.18335 Eigenvalues --- 0.18893 0.19441 0.20631 0.22023 0.22089 Eigenvalues --- 0.22549 0.22905 0.23294 0.23388 0.23884 Eigenvalues --- 0.24200 0.24470 0.24709 0.24935 0.24980 Eigenvalues --- 0.25074 0.25269 0.25797 0.25977 0.27126 Eigenvalues --- 0.27755 0.29037 0.29405 0.29513 0.30903 Eigenvalues --- 0.32058 0.33466 0.34399 0.34472 0.34546 Eigenvalues --- 0.34612 0.34738 0.34816 0.34840 0.35327 Eigenvalues --- 0.35414 0.35456 0.35488 0.35493 0.35501 Eigenvalues --- 0.35676 0.35882 0.35969 0.36376 0.36647 Eigenvalues --- 0.39777 0.40066 0.40890 0.41690 0.42318 Eigenvalues --- 0.42871 0.43977 0.45370 0.45713 0.46584 Eigenvalues --- 0.46772 0.46826 0.47352 0.47503 0.47732 Eigenvalues --- 0.47973 0.48032 0.49054 0.51366 0.52135 Eigenvalues --- 0.52678 0.53802 0.54953 0.56636 0.59237 Eigenvalues --- 0.62778 0.67655 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.73559169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84321382D-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 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.406853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817317 2.790001 3 9 0 2.391714 9.344656 -0.041145 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110818 11.214836 5.090537 6 7 0 2.125979 10.941475 5.938237 7 7 0 2.680519 12.652098 4.565140 8 7 0 -0.489388 7.380089 6.492351 9 7 0 3.766342 4.199562 11.972100 10 6 0 3.039770 11.828151 5.583331 11 6 0 1.458939 12.232366 4.281674 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352563 8.344650 4.379815 15 6 0 -1.369933 7.119552 3.456025 16 6 0 -1.475390 7.895776 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864065 7.030350 7.772209 19 6 0 2.981161 4.681609 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110613 6.362684 10.063656 22 6 0 0.820002 5.786791 10.912807 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325434 5.920789 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188580 9.284520 1.974888 28 6 0 1.303361 9.709066 0.659848 29 6 0 0.339645 10.492819 0.044271 30 6 0 -0.778891 10.860404 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885206 6.083318 33 1 0 0.800422 12.633036 3.523718 34 1 0 0.898003 7.980133 5.330228 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733854 7.070061 8.960986 37 1 0 -1.020705 6.776027 10.485695 38 1 0 0.630803 5.739474 11.979769 39 1 0 3.190807 4.948462 8.607671 40 1 0 1.513917 5.969648 7.105314 41 1 0 1.961097 8.671640 2.422041 42 1 0 0.462827 10.805708 -0.986430 43 1 0 -1.565316 11.471706 0.356968 44 1 0 -0.941788 11.087790 4.836458 45 1 0 -0.251484 10.115239 6.146727 46 1 0 -0.490351 6.497012 3.635665 47 1 0 -2.265418 6.519785 3.637637 48 1 0 -1.371622 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883777 5.610029 2.852690 0.000000 6 N 5.939289 5.185769 6.194632 3.086517 1.350509 7 N 7.633139 5.325283 5.678067 4.516450 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699402 13.140763 9.010798 10.179479 10 C 7.219428 5.844016 6.182431 4.074443 2.083233 11 C 6.595991 4.017814 5.281639 3.827847 1.345665 12 C 4.088696 3.015324 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597435 2.963712 5.059358 16 C 1.737195 4.233895 7.161979 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976863 5.927840 18 C 2.543211 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241451 7.976192 9.179788 20 C 3.982842 7.642768 9.471577 4.748526 6.060818 21 C 4.699232 8.734582 10.828702 6.071180 7.054586 22 C 6.073791 9.959857 11.624016 6.958094 7.965367 23 C 6.764639 10.225719 11.203591 6.762862 8.012620 24 C 6.297182 9.316313 9.898063 5.606436 7.152803 25 C 4.981852 7.997007 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595435 4.078148 1.344877 4.036067 4.683527 29 C 7.844187 3.617350 2.352990 4.949821 5.155659 30 C 6.931969 2.343692 3.610253 4.800010 4.714669 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822185 4.796761 3.125431 33 H 6.776553 3.411448 5.104302 4.321751 2.136015 34 H 4.098936 4.781197 5.739751 0.978006 3.250546 35 H 2.845901 2.293057 6.231634 3.357381 4.114007 36 H 2.448586 7.257545 10.605828 6.040635 6.851353 37 H 4.423416 8.746482 11.360318 6.573825 7.304393 38 H 6.770045 10.822213 12.672826 7.979120 8.813145 39 H 7.122443 9.754991 9.734839 5.794628 7.480911 40 H 4.926432 7.376977 7.951924 3.621681 5.633278 41 H 6.560960 4.513716 2.589530 2.251255 3.783079 42 H 8.877646 4.504696 2.597853 5.994216 6.125096 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150524 2.316470 6.159688 3.361969 2.072170 45 H 3.497463 3.846186 6.772743 2.721006 2.044631 46 H 4.208445 4.651658 5.471225 2.630916 5.190208 47 H 3.463483 4.388795 6.572838 3.945900 5.962666 48 H 4.611361 3.467376 4.882056 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446436 0.000000 9 N 9.195198 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435019 3.603345 3.376481 10.049092 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295836 14 C 4.612206 5.903746 2.477551 10.051255 5.733745 15 C 5.743682 6.945889 3.172146 10.364902 6.792777 16 C 4.718314 6.437762 1.305080 8.894082 5.991810 17 C 6.039415 8.044847 2.306741 7.760519 7.355080 18 C 5.253639 7.379257 1.378673 6.862442 6.561251 19 C 8.261960 10.414767 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281668 9.533459 4.877861 3.510316 8.356358 23 C 7.207971 9.424021 5.089848 2.592209 8.192290 24 C 6.386211 8.563559 4.252124 3.510804 7.374331 25 C 5.553135 7.755988 2.871228 4.833460 6.673564 26 C 4.022951 4.382453 4.426895 11.345025 4.658968 27 C 4.396858 4.502874 5.181690 11.508515 4.787257 28 C 5.482420 5.080287 6.531169 12.821386 5.634388 29 C 6.175041 5.529958 7.207921 13.914756 6.305155 30 C 5.915515 5.427866 6.690447 13.789892 6.207722 31 C 4.908445 4.873115 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371510 9.685058 1.081949 33 H 3.232396 2.149346 6.170077 12.300216 3.147146 34 H 3.262997 5.058655 1.906682 8.162998 4.411176 35 H 5.086795 6.131017 3.322074 10.947747 6.144431 36 H 6.909619 8.932975 3.350807 7.717456 8.208697 37 H 6.923291 9.125802 4.073572 5.635902 8.126783 38 H 8.111502 10.342265 5.835941 3.493278 9.153662 39 H 6.646498 8.714842 4.891955 3.494492 7.516620 40 H 5.143516 7.243521 2.525529 5.647320 6.242334 41 H 4.188433 4.577608 4.923454 10.698692 4.595743 42 H 7.122887 6.256776 8.280926 14.915691 7.130763 43 H 6.712479 6.093370 7.452642 14.704487 6.974865 44 H 3.262901 3.954970 4.085792 10.978687 4.118102 45 H 2.525562 4.187328 2.767147 9.223510 3.752844 46 H 5.648033 6.985946 2.990064 9.638146 6.684026 47 H 6.642926 7.932706 3.470417 10.546508 7.753031 48 H 6.086542 6.954891 4.179175 11.326855 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481244 17 C 7.214632 4.789585 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395018 8.971959 8.927801 8.919857 9.263327 20 C 7.400796 5.369047 5.282674 4.933505 5.478242 21 C 8.387370 6.411947 6.528226 6.146273 6.769011 22 C 9.269606 7.492039 7.594788 7.344567 7.885154 23 C 9.276113 7.683371 7.628821 7.543308 7.934233 24 C 8.393915 6.839673 6.597724 6.598997 6.872927 25 C 7.415357 5.641203 5.342533 5.237033 5.562491 26 C 3.319379 2.518484 1.525002 2.538028 2.997899 27 C 3.752886 3.588086 2.534632 3.622767 3.664266 28 C 4.416886 4.729876 3.809715 4.770086 4.655180 29 C 4.715340 5.090188 4.354571 5.125928 5.093296 30 C 4.371714 4.400236 3.851725 4.424439 4.633989 31 C 3.675739 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601928 4.874270 5.925668 34 H 4.415383 2.666160 1.923664 2.470062 3.065415 35 H 4.905734 2.736073 2.168891 1.093359 2.154217 36 H 8.131719 5.747491 5.876958 4.951734 5.671624 37 H 8.626132 6.565043 6.820630 6.312882 7.046717 38 H 10.104658 8.352793 8.556338 8.275264 8.863508 39 H 8.646900 7.296815 6.938831 7.074678 7.214807 40 H 6.870052 5.155183 4.626925 4.613641 4.791261 41 H 4.048354 3.828856 2.726278 3.862660 3.817573 42 H 5.548019 6.138495 5.438463 6.176490 6.056580 43 H 5.012788 5.081096 4.701141 5.099710 5.346361 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241214 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161961 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365225 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579275 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097341 31 C 4.534389 6.862921 6.616153 11.491486 7.769959 32 H 6.778148 7.957513 7.075128 8.929944 7.175038 33 H 5.731468 7.623103 7.225669 11.307618 8.093145 34 H 2.422941 4.172675 3.157570 7.099720 3.771669 35 H 2.119445 4.264707 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741403 2.729876 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634031 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268946 9.752241 6.897214 42 H 7.643353 10.059202 9.629524 13.923765 10.616396 43 H 6.521881 8.787646 8.671978 13.627038 9.876252 44 H 3.379673 5.139490 5.008743 9.885172 6.130639 45 H 2.556775 3.927375 3.540338 8.132688 4.485851 46 H 2.766980 4.796040 4.187495 8.573708 5.083853 47 H 2.690400 4.482067 4.395356 9.435931 5.582071 48 H 3.436364 5.706829 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712026 27 C 8.697885 9.605017 9.358668 8.136329 7.052383 28 C 10.081131 10.988223 10.717046 9.472513 8.413211 29 C 10.846604 11.853376 11.708249 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361438 9.131449 31 C 8.978970 10.109922 10.189647 9.146656 7.884820 32 H 7.951004 8.403067 8.135501 7.371894 6.861242 33 H 9.105937 10.073236 10.138287 9.240076 8.181399 34 H 5.102821 5.998501 5.846028 4.729599 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039777 8.662336 7.388231 6.405613 42 H 11.923660 12.919324 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095145 8.253879 8.567169 7.791001 6.554634 45 H 5.426219 6.526796 6.825641 6.107240 4.917451 46 H 6.440599 7.428206 7.307457 6.150576 4.919994 47 H 6.779497 7.936321 8.091869 7.127214 5.814839 48 H 7.831907 8.934948 8.934951 7.822166 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626979 5.615440 6.434932 7.196472 7.206201 33 H 3.175252 3.709730 4.123628 4.110888 3.623963 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340670 9.143704 10.514337 11.166398 10.527592 38 H 10.055520 10.629023 12.014600 12.850494 12.390237 39 H 8.144235 8.173379 9.454824 10.592490 10.577927 40 H 5.893129 6.116821 7.454637 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324182 3.653381 4.731826 5.436311 5.219641 47 H 4.007284 4.726372 5.636925 5.956813 5.402238 48 H 2.666386 3.192211 3.926266 4.231990 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774903 3.474304 0.000000 36 H 7.861104 8.762340 8.544102 5.215459 5.207899 37 H 9.150529 8.406407 9.278480 5.631177 6.818200 38 H 11.044687 9.158234 10.911222 7.021990 8.942649 39 H 9.440827 7.425742 9.519097 5.018925 8.084032 40 H 7.126593 6.496678 7.598530 2.751787 5.630508 41 H 3.369662 5.280072 4.272413 3.172681 4.523885 42 H 3.390750 7.977532 4.877964 6.933499 6.066761 43 H 2.136516 7.994230 4.119916 6.556854 4.579255 44 H 2.813415 5.156331 2.673269 3.645021 2.556164 45 H 4.109554 4.603392 3.784968 2.558646 3.023073 46 H 4.246819 7.427317 6.271317 2.645509 3.063039 47 H 4.425964 8.601979 6.839897 3.873591 2.512080 48 H 3.062080 7.887297 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803807 10.085507 7.323678 5.425291 42 H 11.096166 12.249442 13.921826 11.567021 9.485177 43 H 9.734941 11.177527 13.144236 11.543289 9.235502 44 H 6.030371 7.107138 9.061150 8.306127 6.113394 45 H 4.832735 5.528896 7.345076 6.678413 4.606676 46 H 5.806956 6.876194 8.453102 6.377286 4.041494 47 H 5.372176 6.964974 8.864996 7.545905 5.158566 48 H 6.702978 8.111887 9.923967 8.087159 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996543 4.538943 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766649 4.410676 47 H 4.896078 6.869821 5.981175 4.904675 4.824806 48 H 3.557381 5.128037 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609958550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000023 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2968 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000782 0.000000329 2 9 0.000000274 0.000001132 0.000000646 3 9 -0.000000486 0.000000323 -0.000000135 4 8 -0.000000138 0.000000014 -0.000000267 5 7 0.000000794 -0.000000041 0.000000239 6 7 0.000000884 -0.000000716 0.000000344 7 7 0.000000916 -0.000000575 0.000000299 8 7 -0.000000243 0.000000236 0.000000017 9 7 -0.000000453 -0.000002049 -0.000001211 10 6 0.000000908 -0.000000847 0.000000157 11 6 0.000000969 0.000000003 0.000000468 12 6 0.000000519 0.000000069 0.000000360 13 6 0.000000071 0.000000378 0.000000182 14 6 -0.000000203 0.000000644 0.000000228 15 6 -0.000000683 0.000000787 0.000000000 16 6 -0.000000139 0.000000348 0.000000018 17 6 0.000000061 0.000000385 0.000000070 18 6 -0.000000144 -0.000000271 -0.000000008 19 6 -0.000000086 -0.000001906 -0.000000735 20 6 -0.000000190 -0.000000444 -0.000000282 21 6 -0.000000043 -0.000000616 -0.000000447 22 6 -0.000000181 -0.000000960 -0.000000478 23 6 -0.000000443 -0.000001229 -0.000000825 24 6 -0.000000481 -0.000001147 -0.000000996 25 6 -0.000000431 -0.000000715 -0.000000525 26 6 0.000000048 0.000000493 0.000000251 27 6 -0.000000213 0.000000329 -0.000000012 28 6 -0.000000308 0.000000508 0.000000111 29 6 -0.000000129 0.000000895 0.000000327 30 6 0.000000079 0.000001098 0.000000505 31 6 0.000000101 0.000000966 0.000000461 32 1 0.000001068 -0.000001178 0.000000082 33 1 0.000000962 0.000000169 0.000000675 34 1 -0.000000255 -0.000000129 -0.000000099 35 1 -0.000000029 0.000000976 0.000000425 36 1 0.000000071 0.000000329 0.000000177 37 1 0.000000175 -0.000000414 -0.000000107 38 1 0.000000077 -0.000001161 -0.000000463 39 1 -0.000000609 -0.000001398 -0.000000943 40 1 -0.000000542 -0.000000658 -0.000000555 41 1 -0.000000352 0.000000032 -0.000000180 42 1 -0.000000179 0.000001029 0.000000371 43 1 0.000000186 0.000001399 0.000000741 44 1 0.000000684 0.000000454 0.000000584 45 1 0.000000552 0.000000082 0.000000387 46 1 -0.000000837 0.000000549 -0.000000234 47 1 -0.000000832 0.000001044 -0.000000001 48 1 -0.000000725 0.000001004 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000059 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= 2.27D-11 DEPred=-9.41D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00271 0.00303 0.00399 0.00512 Eigenvalues --- 0.00804 0.00947 0.01228 0.01354 0.01622 Eigenvalues --- 0.01795 0.01903 0.02044 0.02068 0.02080 Eigenvalues --- 0.02128 0.02139 0.02173 0.02179 0.02182 Eigenvalues --- 0.02186 0.02202 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02293 0.02407 Eigenvalues --- 0.02484 0.02500 0.03106 0.04600 0.04633 Eigenvalues --- 0.04911 0.05087 0.05406 0.05539 0.05586 Eigenvalues --- 0.05725 0.05978 0.06562 0.06640 0.07078 Eigenvalues --- 0.07456 0.08482 0.08550 0.09773 0.12618 Eigenvalues --- 0.14895 0.15537 0.15792 0.15912 0.15956 Eigenvalues --- 0.15998 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16020 0.16063 0.16135 0.16865 0.18419 Eigenvalues --- 0.18931 0.19429 0.20650 0.22030 0.22127 Eigenvalues --- 0.22600 0.22902 0.23275 0.23373 0.23869 Eigenvalues --- 0.24181 0.24503 0.24711 0.24933 0.24979 Eigenvalues --- 0.25075 0.25241 0.25795 0.25994 0.27129 Eigenvalues --- 0.27713 0.28997 0.29406 0.29522 0.30899 Eigenvalues --- 0.32071 0.33462 0.34420 0.34474 0.34545 Eigenvalues --- 0.34628 0.34737 0.34817 0.34853 0.35326 Eigenvalues --- 0.35414 0.35457 0.35488 0.35493 0.35501 Eigenvalues --- 0.35677 0.35876 0.35969 0.36389 0.36653 Eigenvalues --- 0.39778 0.40079 0.40988 0.41697 0.42320 Eigenvalues --- 0.42875 0.44012 0.45369 0.45640 0.46577 Eigenvalues --- 0.46784 0.46830 0.47360 0.47507 0.47734 Eigenvalues --- 0.47980 0.48032 0.49055 0.51420 0.52186 Eigenvalues --- 0.52597 0.53775 0.54918 0.56531 0.59240 Eigenvalues --- 0.62725 0.67670 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.13397023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81330394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94747 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 -0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 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0.00000 0.00000 -0.00000 -0.00000 -3.14155 D30 0.92993 0.00000 0.00000 0.00001 0.00001 0.92995 D31 3.04440 -0.00000 0.00000 0.00001 0.00001 3.04441 D32 -1.12463 0.00000 0.00000 0.00001 0.00001 -1.12461 D33 3.05823 0.00000 0.00000 0.00001 0.00001 3.05824 D34 -1.11049 -0.00000 0.00000 0.00001 0.00001 -1.11048 D35 1.00367 0.00000 0.00000 0.00001 0.00001 1.00368 D36 -1.13816 0.00000 0.00000 0.00001 0.00001 -1.13815 D37 0.97630 -0.00000 0.00000 0.00001 0.00001 0.97631 D38 3.09046 0.00000 0.00000 0.00001 0.00001 3.09047 D39 -1.05822 -0.00000 0.00000 0.00000 0.00000 -1.05822 D40 1.07149 0.00000 0.00000 0.00000 0.00000 1.07149 D41 3.13556 -0.00000 0.00000 0.00000 0.00000 3.13556 D42 3.11567 0.00000 0.00000 0.00000 0.00000 3.11568 D43 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03780 D44 1.02627 0.00000 0.00000 0.00000 0.00000 1.02627 D45 1.00820 -0.00000 0.00000 0.00000 0.00000 1.00820 D46 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D47 -1.08121 -0.00000 0.00000 0.00000 0.00000 -1.08120 D48 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01076 D49 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D50 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07160 D51 -1.05705 0.00000 0.00000 -0.00000 -0.00000 -1.05706 D52 -2.10959 -0.00000 0.00000 -0.00000 -0.00000 -2.10959 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00843 -0.00000 0.00000 0.00000 0.00000 1.00843 D55 3.10329 -0.00000 0.00000 0.00000 0.00000 3.10329 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13125 0.00000 0.00000 0.00000 0.00000 -1.13125 D58 0.96361 0.00000 0.00000 0.00000 0.00000 0.96361 D59 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D60 3.08741 -0.00000 0.00000 0.00000 0.00000 3.08741 D61 -1.10092 -0.00000 0.00000 0.00000 0.00000 -1.10092 D62 0.98895 -0.00000 0.00000 0.00000 0.00000 0.98895 D63 2.36274 -0.00000 0.00000 -0.00001 -0.00001 2.36273 D64 -0.80736 -0.00000 0.00000 -0.00001 -0.00001 -0.80737 D65 -1.76922 -0.00000 0.00000 -0.00001 -0.00001 -1.76923 D66 1.34386 0.00000 0.00000 -0.00000 -0.00000 1.34386 D67 0.30243 -0.00000 0.00000 -0.00001 -0.00001 0.30241 D68 -2.86768 0.00000 0.00000 -0.00000 -0.00000 -2.86768 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D71 3.10392 0.00000 0.00000 -0.00000 -0.00000 3.10392 D72 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D73 2.86932 -0.00000 0.00000 -0.00004 -0.00004 2.86928 D74 -0.27334 -0.00000 0.00000 -0.00004 -0.00004 -0.27339 D75 -0.28801 -0.00000 0.00000 -0.00004 -0.00004 -0.28805 D76 2.85252 -0.00000 0.00000 -0.00004 -0.00004 2.85247 D77 3.13061 0.00000 0.00000 -0.00000 -0.00000 3.13061 D78 -0.02953 -0.00000 0.00000 -0.00000 -0.00000 -0.02953 D79 -0.00992 0.00000 0.00000 -0.00000 -0.00000 -0.00993 D80 3.11312 -0.00000 0.00000 -0.00000 -0.00000 3.11312 D81 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D82 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00094 D83 0.00679 0.00000 0.00000 0.00000 0.00000 0.00680 D84 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01522 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.226596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979606 6.699424 2 9 0 -1.992927 10.817309 2.789999 3 9 0 2.391731 9.344677 -0.041135 4 8 0 1.083767 8.428162 4.480960 5 7 0 1.110807 11.214840 5.090536 6 7 0 2.125985 10.941476 5.938216 7 7 0 2.680480 12.652134 4.565144 8 7 0 -0.489386 7.380077 6.492346 9 7 0 3.766332 4.199546 11.972103 10 6 0 3.039758 11.828172 5.583313 11 6 0 1.458901 12.232391 4.281689 12 6 0 -0.109655 10.439069 5.114311 13 6 0 -0.053139 9.196320 4.182762 14 6 0 -1.352558 8.344639 4.379810 15 6 0 -1.369922 7.119542 3.456020 16 6 0 -1.475387 7.895765 5.810363 17 6 0 -2.183653 7.277688 8.054405 18 6 0 -0.864062 7.030347 7.772207 19 6 0 2.981153 4.681595 11.262028 20 6 0 0.123595 6.433522 8.681910 21 6 0 -0.110587 6.362736 10.063661 22 6 0 0.820025 5.786841 10.912814 23 6 0 2.016294 5.273463 10.389819 24 6 0 2.265846 5.345422 9.012161 25 6 0 1.325408 5.920727 8.171870 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188590 9.284528 1.974892 28 6 0 1.303374 9.709079 0.659855 29 6 0 0.339656 10.492830 0.044277 30 6 0 -0.778884 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100026 32 1 0 3.997560 11.885230 6.083286 33 1 0 0.800367 12.633067 3.523751 34 1 0 0.898007 7.980125 5.330225 35 1 0 -2.210835 8.979656 4.144127 36 1 0 -2.733845 7.070075 8.960990 37 1 0 -1.020656 6.776128 10.485703 38 1 0 0.630847 5.739569 11.979782 39 1 0 3.190756 4.948349 8.607660 40 1 0 1.513871 5.969544 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462841 10.805723 -0.986422 43 1 0 -1.565310 11.471707 0.356970 44 1 0 -0.941799 11.087773 4.836469 45 1 0 -0.251478 10.115224 6.146731 46 1 0 -0.490340 6.497004 3.635661 47 1 0 -2.265406 6.519773 3.637628 48 1 0 -1.371608 7.427549 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246578 4.795844 0.000000 5 N 5.447146 3.883770 5.610021 2.852698 0.000000 6 N 5.939289 5.185762 6.194597 3.086512 1.350509 7 N 7.633124 5.325265 5.678068 4.516472 2.192197 8 N 2.556047 5.270918 7.405867 2.760247 4.385327 9 N 9.349188 12.699405 13.140768 9.010803 10.179495 10 C 7.219424 5.844002 6.182403 4.074450 2.083232 11 C 6.595969 4.017799 5.281655 3.827870 1.345665 12 C 4.088679 3.015328 5.833802 2.422630 1.446345 13 C 4.036797 2.886204 4.882695 1.404117 2.500649 14 C 2.848752 3.008599 5.879161 2.439854 3.848552 15 C 3.715535 3.808570 5.597442 2.963711 5.059360 16 C 1.737195 4.233895 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525983 4.976860 5.927828 18 C 2.543211 6.359074 8.775228 4.071883 5.348032 19 C 8.188816 11.582907 12.241456 7.976197 9.179803 20 C 3.982842 7.642766 9.471578 4.748527 6.060822 21 C 4.699233 8.734563 10.828688 6.071163 7.054550 22 C 6.073791 9.959841 11.624004 6.958080 7.965340 23 C 6.764638 10.225720 11.203595 6.762865 8.012631 24 C 6.297180 9.316330 9.898084 5.606459 7.152854 25 C 4.981850 7.997025 8.961804 4.468606 6.129298 26 C 5.268033 2.374853 3.627100 2.359878 3.018026 27 C 6.424978 3.624343 2.348518 2.650420 3.665977 28 C 7.595435 4.078148 1.344877 4.036065 4.683518 29 C 7.844185 3.617350 2.352990 4.949820 5.155648 30 C 6.931965 2.343692 3.610253 4.800009 4.714658 31 C 5.611589 1.354404 4.068872 3.688157 3.682263 32 H 8.007340 6.918969 6.822143 4.796765 3.125431 33 H 6.776521 3.411430 5.104348 4.321781 2.136015 34 H 4.098934 4.781199 5.739749 0.978006 3.250556 35 H 2.845899 2.293058 6.231635 3.357381 4.114005 36 H 2.448587 7.257537 10.605828 6.040632 6.851338 37 H 4.423417 8.746446 11.360289 6.573793 7.304322 38 H 6.770047 10.822188 12.672805 7.979098 8.813096 39 H 7.122440 9.755021 9.734875 5.794666 7.480992 40 H 4.926428 7.377011 7.951963 3.621734 5.633371 41 H 6.560960 4.513716 2.589530 2.251253 3.783076 42 H 8.877645 4.504696 2.597853 5.994215 6.125085 43 H 7.374414 2.555528 4.510091 5.769581 5.443733 44 H 4.150495 2.316476 6.159694 3.361969 2.072169 45 H 3.497451 3.846196 6.772739 2.721002 2.044632 46 H 4.208454 4.651661 5.471235 2.630916 5.190213 47 H 3.463498 4.388797 6.572846 3.945899 5.962668 48 H 4.611369 3.467380 4.882063 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453177 6.446452 0.000000 9 N 9.195224 11.291075 7.632473 0.000000 10 C 1.321805 1.358184 5.750369 9.976998 0.000000 11 C 2.203530 1.322417 5.676952 11.357522 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297843 4.422843 2.970392 10.011491 4.295835 14 C 4.612207 5.903750 2.477550 10.051256 5.733747 15 C 5.743679 6.945898 3.172144 10.364900 6.792780 16 C 4.718323 6.437767 1.305080 8.894082 5.991820 17 C 6.039418 8.044837 2.306741 7.760518 7.355081 18 C 5.253650 7.379264 1.378673 6.862442 6.561265 19 C 8.261985 10.414805 6.486626 1.163221 9.128242 20 C 5.644384 7.883944 2.462906 5.393102 6.870776 21 C 6.556402 8.807967 3.732662 4.832395 7.737518 22 C 7.281649 9.533439 4.877858 3.510317 8.356343 23 C 7.207994 9.424053 5.089848 2.592210 8.192325 24 C 6.386276 8.563640 4.252128 3.510804 7.374414 25 C 5.553202 7.756065 2.871233 4.833461 6.673644 26 C 4.022933 4.382452 4.426896 11.345028 4.658954 27 C 4.396831 4.502878 5.181691 11.508519 4.787238 28 C 5.482389 5.080283 6.531171 12.821391 5.634361 29 C 6.175012 5.529945 7.207922 13.914761 6.305126 30 C 5.915493 5.427848 6.690448 13.789896 6.207697 31 C 4.908429 4.873101 5.365948 12.571724 5.433822 32 H 2.101074 2.151185 6.371532 9.685111 1.081949 33 H 3.232397 2.149346 6.170083 12.300239 3.147146 34 H 3.263002 5.058679 1.906683 8.163003 4.411192 35 H 5.086797 6.131012 3.322074 10.947748 6.144430 36 H 6.909620 8.932959 3.350806 7.717451 8.208695 37 H 6.923230 9.125727 4.073562 5.635904 8.126718 38 H 8.111461 10.342216 5.835936 3.493279 9.153620 39 H 6.646596 8.714965 4.891962 3.494492 7.516743 40 H 5.143625 7.243645 2.525540 5.647321 6.242460 41 H 4.188406 4.577621 4.923456 10.698698 4.595729 42 H 7.122857 6.256760 8.280927 14.915696 7.130731 43 H 6.712459 6.093346 7.452643 14.704490 6.974839 44 H 3.262904 3.954965 4.085782 10.978681 4.118101 45 H 2.525569 4.187327 2.767143 9.223502 3.752847 46 H 5.648030 6.985962 2.990061 9.638144 6.684033 47 H 6.642927 7.932712 3.470416 10.546506 7.753035 48 H 6.086534 6.954896 4.179173 11.326853 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214615 4.789567 4.817661 3.915578 4.672507 18 C 6.681403 4.387816 4.270030 3.670743 4.346645 19 C 10.395042 8.971958 8.927804 8.919858 9.263326 20 C 7.400803 5.369039 5.282672 4.933504 5.478243 21 C 8.387333 6.411908 6.528206 6.146267 6.769018 22 C 9.269579 7.492007 7.594772 7.344562 7.885160 23 C 9.276132 7.683367 7.628822 7.543308 7.934232 24 C 8.393978 6.839699 6.597742 6.599002 6.872920 25 C 7.415419 5.641231 5.342554 5.237039 5.562482 26 C 3.319386 2.518484 1.525002 2.538029 2.997903 27 C 3.752902 3.588085 2.534632 3.622768 3.664272 28 C 4.416897 4.729875 3.809715 4.770088 4.655186 29 C 4.715342 5.090188 4.354571 5.125930 5.093302 30 C 4.371707 4.400238 3.851725 4.424441 4.633994 31 C 3.675733 3.114047 2.564712 3.127952 3.614833 32 H 3.132262 4.460887 5.220190 6.637875 7.643571 33 H 1.081054 2.858610 3.601943 4.874273 5.925682 34 H 4.415405 2.666160 1.923663 2.470061 3.065412 35 H 4.905728 2.736074 2.168891 1.093359 2.154217 36 H 8.131696 5.747472 5.876952 4.951735 5.671634 37 H 8.626054 6.564977 6.820593 6.312870 7.046728 38 H 10.104606 8.352745 8.556313 8.275256 8.863517 39 H 8.647000 7.296863 6.938864 7.074687 7.214795 40 H 6.870158 5.155243 4.626969 4.613653 4.791243 41 H 4.048378 3.828853 2.726278 3.862662 3.817579 42 H 5.548019 6.138496 5.438463 6.176492 6.056587 43 H 5.012774 5.081098 4.701141 5.099711 5.346366 44 H 2.716853 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091926 4.227435 2.788687 2.170469 1.092470 47 H 6.849765 4.710492 3.514997 2.171235 1.092975 48 H 5.883060 4.241216 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545502 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486920 3.718335 1.402660 26 C 3.865289 6.247886 5.756033 10.290129 6.762854 27 C 4.871988 7.236014 6.550082 10.519086 7.365225 28 C 6.126773 8.529385 7.903097 11.853127 8.744972 29 C 6.579276 8.992574 8.553282 12.906816 9.546381 30 C 5.875479 8.224539 7.967912 12.730618 9.097341 31 C 4.534389 6.862916 6.616150 11.491488 7.769958 32 H 6.778160 7.957521 7.075148 8.929995 7.175067 33 H 5.731464 7.623076 7.225661 11.307638 8.093145 34 H 2.422941 4.172673 3.157569 7.099724 3.771670 35 H 2.119445 4.264705 4.333194 9.802785 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741411 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648070 2.675522 3.408054 39 H 6.187489 5.883552 4.634031 2.675960 3.408626 40 H 3.784555 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130613 6.268946 9.752246 6.897215 42 H 7.643354 10.059201 9.629523 13.923770 10.616397 43 H 6.521881 8.787642 8.671976 13.627040 9.876251 44 H 3.379659 5.139461 5.008723 9.885164 6.130623 45 H 2.556774 3.927357 3.540325 8.132680 4.485838 46 H 2.766980 4.796048 4.187497 8.573706 5.083854 47 H 2.690402 4.482080 4.395361 9.435929 5.582074 48 H 3.436364 5.706835 5.403155 10.241445 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077172 9.030881 7.922160 6.712047 27 C 8.697868 9.605004 9.358671 8.136350 7.052405 28 C 10.081115 10.988210 10.717049 9.472533 8.413232 29 C 10.846587 11.853362 11.708251 10.518031 9.377292 30 C 10.332273 11.439214 11.457124 10.361457 9.131468 31 C 8.978951 10.109907 10.189648 9.146674 7.884839 32 H 7.950987 8.403060 8.135546 7.371990 6.861332 33 H 9.105895 10.073205 10.138301 9.240133 8.181454 34 H 5.102806 5.998490 5.846031 4.729619 3.535356 35 H 6.804425 8.074361 8.403164 7.546263 6.171287 36 H 2.932183 4.252799 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662339 7.388252 6.405635 42 H 11.923644 12.919310 12.745116 11.534183 10.415446 43 H 11.065155 12.224294 12.324941 11.274815 10.012107 44 H 7.095098 8.253840 8.567159 7.791019 6.554654 45 H 5.426173 6.526758 6.825631 6.107260 4.917475 46 H 6.440607 7.428213 7.307456 6.150565 4.919982 47 H 6.779514 7.936335 8.091868 7.127198 5.814822 48 H 7.831912 8.934952 8.934950 7.822160 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626961 5.615413 6.434895 7.196435 7.206170 33 H 3.175275 3.709770 4.123667 4.110914 3.623972 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302168 8.312331 9.600642 10.033416 9.220820 37 H 8.340635 9.143672 10.514306 11.166365 10.527558 38 H 10.055496 10.629000 12.014577 12.850470 12.390212 39 H 8.144268 8.173416 9.454859 10.592524 10.577959 40 H 5.893170 6.116864 7.454677 8.467406 8.313506 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997358 4.938189 4.996118 4.060395 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324187 3.653389 4.731835 5.436319 5.219647 47 H 4.007287 4.726378 5.636931 5.956820 5.402243 48 H 2.666390 3.192216 3.926273 4.231997 3.842711 31 32 33 34 35 31 C 0.000000 32 H 6.470690 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042239 4.992269 0.000000 35 H 2.835495 7.123683 4.774894 3.474304 0.000000 36 H 7.861099 8.762346 8.544068 5.215457 5.207898 37 H 9.150494 8.406349 9.278397 5.631149 6.818186 38 H 11.044662 9.158197 10.911165 7.021971 8.942640 39 H 9.440859 7.425881 9.519190 5.018958 8.084043 40 H 7.126630 6.496813 7.598627 2.751840 5.630521 41 H 3.369662 5.280048 4.272458 3.172679 4.523886 42 H 3.390750 7.977490 4.877988 6.933498 6.066762 43 H 2.136516 7.994199 4.119913 6.556854 4.579255 44 H 2.813421 5.156331 2.673257 3.645018 2.556159 45 H 4.109559 4.603397 3.784962 2.558641 3.023081 46 H 4.246824 7.427321 6.271341 2.645506 3.063039 47 H 4.425967 8.601983 6.839904 3.873589 2.512080 48 H 3.062085 7.887290 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312179 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472219 0.000000 41 H 8.207643 8.803777 10.085485 7.323716 5.425336 42 H 11.096164 12.249411 13.921803 11.567054 9.485213 43 H 9.734936 11.177493 13.144211 11.543320 9.235536 44 H 6.030339 7.107063 9.061094 8.306167 6.113443 45 H 4.832715 5.528823 7.345022 6.678453 4.606732 46 H 5.806966 6.876207 8.453113 6.377269 4.041469 47 H 5.372192 6.965003 8.865018 7.545879 5.158531 48 H 6.702986 8.111894 9.923973 8.087150 5.702622 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996551 4.538952 0.000000 45 H 4.566478 7.202008 6.089954 1.771774 0.000000 46 H 3.494502 6.390404 6.054176 4.766647 4.410675 47 H 4.896083 6.869827 5.981179 4.904669 4.824809 48 H 3.557385 5.128044 4.538495 4.413757 4.739113 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293252 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607355483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000035 0.000008 -0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3152 1521. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000058 0.000000696 0.000000456 2 9 0.000000425 0.000001068 0.000000696 3 9 -0.000000429 0.000000291 -0.000000180 4 8 -0.000000086 -0.000000147 -0.000000163 5 7 0.000000700 -0.000000261 0.000000452 6 7 0.000000652 -0.000000465 0.000000076 7 7 0.000001323 -0.000000504 0.000000350 8 7 -0.000000178 -0.000000072 -0.000000231 9 7 -0.000000439 -0.000002076 -0.000001194 10 6 0.000000964 -0.000000829 0.000000222 11 6 0.000000761 -0.000000293 0.000000550 12 6 0.000000620 0.000000235 0.000000298 13 6 0.000000025 0.000000453 0.000000137 14 6 -0.000000211 0.000000490 0.000000139 15 6 -0.000000664 0.000000934 0.000000015 16 6 -0.000000126 0.000000618 0.000000269 17 6 -0.000000125 0.000000311 0.000000076 18 6 -0.000000102 0.000000136 -0.000000037 19 6 -0.000000426 -0.000001645 -0.000001054 20 6 -0.000000172 -0.000000484 -0.000000404 21 6 -0.000000016 -0.000000627 -0.000000242 22 6 -0.000000008 -0.000001120 -0.000000555 23 6 -0.000000271 -0.000001342 -0.000000733 24 6 -0.000000466 -0.000001121 -0.000000659 25 6 -0.000000410 -0.000000741 -0.000000568 26 6 -0.000000078 0.000000542 0.000000184 27 6 -0.000000214 0.000000304 0.000000038 28 6 -0.000000361 0.000000544 0.000000086 29 6 -0.000000084 0.000000889 0.000000284 30 6 0.000000057 0.000001086 0.000000612 31 6 0.000000008 0.000000927 0.000000497 32 1 0.000001070 -0.000001156 0.000000074 33 1 0.000000937 0.000000238 0.000000568 34 1 -0.000000158 -0.000000220 -0.000000022 35 1 -0.000000052 0.000000989 0.000000386 36 1 -0.000000006 0.000000274 0.000000150 37 1 0.000000126 -0.000000473 -0.000000094 38 1 0.000000018 -0.000001181 -0.000000517 39 1 -0.000000631 -0.000001325 -0.000000975 40 1 -0.000000499 -0.000000594 -0.000000594 41 1 -0.000000385 0.000000039 -0.000000191 42 1 -0.000000182 0.000001030 0.000000354 43 1 0.000000186 0.000001401 0.000000728 44 1 0.000000645 0.000000505 0.000000599 45 1 0.000000543 0.000000059 0.000000309 46 1 -0.000000813 0.000000550 -0.000000219 47 1 -0.000000813 0.000001064 0.000000008 48 1 -0.000000713 0.000001003 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000059 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 1.00D-11 DEPred=-2.23D-11 R=-4.49D-01 Trust test=-4.49D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00254 0.00307 0.00396 0.00544 Eigenvalues --- 0.00798 0.00940 0.01185 0.01384 0.01620 Eigenvalues --- 0.01796 0.01900 0.02042 0.02068 0.02080 Eigenvalues --- 0.02128 0.02138 0.02173 0.02179 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02404 Eigenvalues --- 0.02484 0.02501 0.03097 0.04593 0.04636 Eigenvalues --- 0.04862 0.05081 0.05418 0.05539 0.05585 Eigenvalues --- 0.05746 0.05964 0.06553 0.06644 0.07086 Eigenvalues --- 0.07462 0.08505 0.08551 0.09761 0.12622 Eigenvalues --- 0.14932 0.15528 0.15784 0.15899 0.15952 Eigenvalues --- 0.15998 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16020 0.16063 0.16141 0.16871 0.18333 Eigenvalues --- 0.18879 0.19411 0.20599 0.22019 0.22079 Eigenvalues --- 0.22527 0.22905 0.23276 0.23380 0.23878 Eigenvalues --- 0.24185 0.24482 0.24715 0.24930 0.24977 Eigenvalues --- 0.25074 0.25243 0.25798 0.25975 0.27095 Eigenvalues --- 0.27698 0.29073 0.29411 0.29506 0.30932 Eigenvalues --- 0.32071 0.33479 0.34405 0.34476 0.34544 Eigenvalues --- 0.34612 0.34742 0.34816 0.34879 0.35326 Eigenvalues --- 0.35414 0.35457 0.35487 0.35494 0.35506 Eigenvalues --- 0.35677 0.35885 0.35969 0.36376 0.36661 Eigenvalues --- 0.39771 0.40088 0.40912 0.41700 0.42316 Eigenvalues --- 0.42865 0.43967 0.45370 0.45713 0.46586 Eigenvalues --- 0.46774 0.46825 0.47357 0.47525 0.47743 Eigenvalues --- 0.47988 0.48036 0.49057 0.51342 0.52117 Eigenvalues --- 0.52636 0.53762 0.54881 0.56485 0.59243 Eigenvalues --- 0.62794 0.67616 1.25877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.44438588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86325757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94747 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 -0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82018 -0.00000 0.00000 0.00000 0.00000 -0.82018 D7 -2.91944 0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.447452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992927 10.817317 2.790001 3 9 0 2.391712 9.344654 -0.041146 4 8 0 1.083763 8.428168 4.480962 5 7 0 1.110818 11.214837 5.090536 6 7 0 2.125978 10.941477 5.938240 7 7 0 2.680522 12.652097 4.565140 8 7 0 -0.489387 7.380090 6.492351 9 7 0 3.766342 4.199560 11.972099 10 6 0 3.039770 11.828152 5.583333 11 6 0 1.458941 12.232365 4.281672 12 6 0 -0.109653 10.439081 5.114305 13 6 0 -0.053142 9.196327 4.182762 14 6 0 -1.352563 8.344650 4.379815 15 6 0 -1.369933 7.119552 3.456027 16 6 0 -1.475389 7.895778 5.810369 17 6 0 -2.183659 7.277682 8.054405 18 6 0 -0.864065 7.030351 7.772210 19 6 0 2.981161 4.681607 11.262025 20 6 0 0.123593 6.433526 8.681912 21 6 0 -0.110614 6.362680 10.063655 22 6 0 0.820000 5.786787 10.912807 23 6 0 2.016299 5.273471 10.389817 24 6 0 2.265877 5.345490 9.012168 25 6 0 1.325436 5.920792 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284520 1.974887 28 6 0 1.303360 9.709064 0.659847 29 6 0 0.339643 10.492817 0.044270 30 6 0 -0.778893 10.860403 0.785716 31 6 0 -0.891561 10.436087 2.100025 32 1 0 3.997564 11.885207 6.083322 33 1 0 0.800427 12.633034 3.523713 34 1 0 0.898003 7.980134 5.330228 35 1 0 -2.210839 8.979670 4.144134 36 1 0 -2.733854 7.070063 8.960986 37 1 0 -1.020708 6.776021 10.485695 38 1 0 0.630801 5.739467 11.979768 39 1 0 3.190810 4.948466 8.607671 40 1 0 1.513919 5.969653 7.105315 41 1 0 1.961096 8.671640 2.422040 42 1 0 0.462825 10.805706 -0.986431 43 1 0 -1.565317 11.471705 0.356967 44 1 0 -0.941788 11.087792 4.836456 45 1 0 -0.251485 10.115242 6.146726 46 1 0 -0.490350 6.497012 3.635667 47 1 0 -2.265417 6.519786 3.637638 48 1 0 -1.371620 7.427557 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246576 4.795846 0.000000 5 N 5.447159 3.883777 5.610030 2.852689 0.000000 6 N 5.939286 5.185769 6.194636 3.086518 1.350509 7 N 7.633139 5.325285 5.678068 4.516448 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140764 9.010799 10.179480 10 C 7.219426 5.844017 6.182436 4.074442 2.083233 11 C 6.595991 4.017816 5.281638 3.827844 1.345665 12 C 4.088696 3.015323 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882696 1.404117 2.500648 14 C 2.848752 3.008598 5.879158 2.439854 3.848550 15 C 3.715526 3.808567 5.597434 2.963712 5.059358 16 C 1.737195 4.233895 7.161979 2.932580 4.268815 17 C 1.714619 6.346602 9.525983 4.976863 5.927840 18 C 2.543211 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241452 7.976193 9.179790 20 C 3.982842 7.642768 9.471577 4.748527 6.060819 21 C 4.699232 8.734583 10.828704 6.071182 7.054589 22 C 6.073791 9.959858 11.624017 6.958095 7.965370 23 C 6.764639 10.225720 11.203592 6.762862 8.012621 24 C 6.297183 9.316312 9.898063 5.606436 7.152802 25 C 4.981852 7.997006 8.961783 4.468580 6.129245 26 C 5.268037 2.374853 3.627100 2.359879 3.018032 27 C 6.424979 3.624343 2.348518 2.650422 3.665984 28 C 7.595435 4.078148 1.344877 4.036067 4.683528 29 C 7.844186 3.617350 2.352990 4.949821 5.155660 30 C 6.931968 2.343692 3.610253 4.800010 4.714670 31 C 5.611594 1.354404 4.068872 3.688158 3.682273 32 H 8.007335 6.918984 6.822191 4.796761 3.125431 33 H 6.776554 3.411450 5.104297 4.321747 2.136015 34 H 4.098935 4.781197 5.739751 0.978005 3.250545 35 H 2.845901 2.293057 6.231634 3.357381 4.114007 36 H 2.448585 7.257545 10.605828 6.040635 6.851353 37 H 4.423416 8.746485 11.360320 6.573828 7.304398 38 H 6.770045 10.822215 12.672828 7.979122 8.813150 39 H 7.122443 9.754990 9.734838 5.794626 7.480909 40 H 4.926433 7.376975 7.951922 3.621679 5.633274 41 H 6.560959 4.513716 2.589530 2.251255 3.783080 42 H 8.877646 4.504696 2.597853 5.994216 6.125097 43 H 7.374418 2.555528 4.510091 5.769582 5.443745 44 H 4.150525 2.316469 6.159688 3.361969 2.072170 45 H 3.497462 3.846185 6.772744 2.721006 2.044631 46 H 4.208445 4.651658 5.471225 2.630916 5.190207 47 H 3.463484 4.388795 6.572837 3.945900 5.962666 48 H 4.611361 3.467376 4.882055 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195200 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357496 2.087278 12 C 2.435018 3.603345 3.376483 10.049094 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295836 14 C 4.612205 5.903746 2.477551 10.051255 5.733744 15 C 5.743682 6.945888 3.172146 10.364900 6.792777 16 C 4.718313 6.437761 1.305080 8.894082 5.991809 17 C 6.039413 8.044847 2.306741 7.760520 7.355078 18 C 5.253638 7.379256 1.378673 6.862442 6.561250 19 C 8.261961 10.414767 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393102 6.870754 21 C 6.556430 8.808001 3.732667 4.832395 7.737544 22 C 7.281670 9.533462 4.877862 3.510317 8.356360 23 C 7.207972 9.424021 5.089848 2.592209 8.192290 24 C 6.386209 8.563556 4.252123 3.510804 7.374328 25 C 5.553133 7.755984 2.871227 4.833460 6.673561 26 C 4.022953 4.382454 4.426895 11.345025 4.658970 27 C 4.396861 4.502874 5.181690 11.508516 4.787260 28 C 5.482424 5.080288 6.531170 12.821387 5.634392 29 C 6.175044 5.529961 7.207921 13.914757 6.305159 30 C 5.915517 5.427869 6.690447 13.789893 6.207725 31 C 4.908447 4.873117 5.365948 12.571721 5.433843 32 H 2.101074 2.151185 6.371508 9.685057 1.081949 33 H 3.232396 2.149346 6.170077 12.300217 3.147146 34 H 3.262997 5.058653 1.906682 8.162999 4.411175 35 H 5.086795 6.131018 3.322074 10.947748 6.144431 36 H 6.909617 8.932975 3.350807 7.717456 8.208696 37 H 6.923294 9.125807 4.073573 5.635902 8.126786 38 H 8.111506 10.342269 5.835941 3.493278 9.153666 39 H 6.646496 8.714837 4.891955 3.494492 7.516615 40 H 5.143512 7.243515 2.525528 5.647320 6.242328 41 H 4.188437 4.577607 4.923455 10.698693 4.595746 42 H 7.122891 6.256778 8.280926 14.915692 7.130768 43 H 6.712481 6.093373 7.452642 14.704488 6.974868 44 H 3.262901 3.954970 4.085794 10.978690 4.118102 45 H 2.525561 4.187328 2.767148 9.223513 3.752843 46 H 5.648033 6.985944 2.990063 9.638144 6.684026 47 H 6.642926 7.932705 3.470416 10.546506 7.753031 48 H 6.086542 6.954890 4.179175 11.326853 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564191 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481244 17 C 7.214633 4.789586 4.817668 3.915578 4.672498 18 C 6.681404 4.387828 4.270033 3.670743 4.346642 19 C 10.395019 8.971962 8.927802 8.919857 9.263326 20 C 7.400797 5.369050 5.282675 4.933504 5.478241 21 C 8.387373 6.411951 6.528228 6.146273 6.769010 22 C 9.269609 7.492043 7.594790 7.344567 7.885153 23 C 9.276114 7.683373 7.628822 7.543308 7.934232 24 C 8.393913 6.839674 6.597724 6.598997 6.872926 25 C 7.415355 5.641203 5.342533 5.237032 5.562490 26 C 3.319378 2.518484 1.525002 2.538028 2.997899 27 C 3.752885 3.588086 2.534633 3.622766 3.664266 28 C 4.416885 4.729876 3.809715 4.770086 4.655179 29 C 4.715340 5.090188 4.354571 5.125928 5.093295 30 C 4.371715 4.400236 3.851725 4.424439 4.633989 31 C 3.675740 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220194 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874270 5.925666 34 H 4.415381 2.666161 1.923664 2.470061 3.065414 35 H 4.905735 2.736073 2.168891 1.093359 2.154217 36 H 8.131720 5.747493 5.876959 4.951734 5.671623 37 H 8.626137 6.565048 6.820632 6.312883 7.046716 38 H 10.104663 8.352798 8.556341 8.275264 8.863506 39 H 8.646896 7.296815 6.938830 7.074677 7.214806 40 H 6.870047 5.155181 4.626924 4.613640 4.791260 41 H 4.048352 3.828856 2.726279 3.862660 3.817572 42 H 5.548019 6.138495 5.438463 6.176489 6.056580 43 H 5.012789 5.081096 4.701141 5.099710 5.346361 44 H 2.716861 1.091089 2.189668 2.811065 4.223248 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241214 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126772 8.529386 7.903097 11.853123 8.744972 29 C 6.579275 8.992576 8.553283 12.906813 9.546381 30 C 5.875478 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769960 32 H 6.778146 7.957510 7.075126 8.929943 7.175036 33 H 5.731468 7.623105 7.225670 11.307619 8.093146 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264707 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634031 2.675960 3.408626 40 H 3.784548 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268946 9.752242 6.897214 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521881 8.787646 8.671978 13.627039 9.876253 44 H 3.379674 5.139492 5.008745 9.885175 6.130642 45 H 2.556775 3.927376 3.540340 8.132691 4.485854 46 H 2.766979 4.796039 4.187494 8.573706 5.083852 47 H 2.690400 4.482066 4.395355 9.435929 5.582070 48 H 3.436364 5.706828 5.403152 10.241444 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036282 9.077188 9.030880 7.922140 6.712026 27 C 8.697886 9.605019 9.358669 8.136329 7.052383 28 C 10.081132 10.988225 10.717047 9.472512 8.413211 29 C 10.846606 11.853377 11.708249 10.518011 9.377272 30 C 10.332292 11.439231 11.457123 10.361438 9.131448 31 C 8.978972 10.109923 10.189647 9.146656 7.884819 32 H 7.951005 8.403068 8.135500 7.371891 6.861238 33 H 9.105941 10.073240 10.138288 9.240074 8.181397 34 H 5.102823 5.998503 5.846029 4.729599 3.535331 35 H 6.804433 8.074368 8.403164 7.546257 6.171280 36 H 2.932175 4.252796 5.275723 5.289052 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247276 9.039778 8.662336 7.388230 6.405612 42 H 11.923662 12.919325 12.745114 11.534163 10.415426 43 H 11.065174 12.224311 12.324940 11.274797 10.012089 44 H 7.095150 8.253883 8.567172 7.791002 6.554635 45 H 5.426223 6.526800 6.825644 6.107241 4.917452 46 H 6.440597 7.428203 7.307455 6.150574 4.919993 47 H 6.779495 7.936319 8.091867 7.127213 5.814838 48 H 7.831906 8.934947 8.934950 7.822164 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626981 5.615444 6.434938 7.196478 7.206205 33 H 3.175249 3.709726 4.123623 4.110885 3.623962 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766336 4.044083 5.002186 5.059986 4.106896 36 H 7.302173 8.312333 9.600643 10.033418 9.220824 37 H 8.340673 9.143706 10.514339 11.166400 10.527594 38 H 10.055522 10.629025 12.014602 12.850496 12.390239 39 H 8.144234 8.173378 9.454823 10.592489 10.577926 40 H 5.893127 6.116820 7.454636 8.467367 8.313468 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938182 4.996109 4.060386 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324182 3.653381 4.731826 5.436311 5.219641 47 H 4.007284 4.726371 5.636924 5.956813 5.402238 48 H 2.666386 3.192210 3.926265 4.231990 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470715 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042224 4.992243 0.000000 35 H 2.835494 7.123683 4.774904 3.474304 0.000000 36 H 7.861104 8.762337 8.544105 5.215460 5.207899 37 H 9.150531 8.406409 9.278487 5.631179 6.818202 38 H 11.044689 9.158236 10.911228 7.021992 8.942650 39 H 9.440826 7.425736 9.519093 5.018924 8.084032 40 H 7.126591 6.496671 7.598525 2.751785 5.630507 41 H 3.369662 5.280076 4.272409 3.172681 4.523884 42 H 3.390750 7.977538 4.877961 6.933499 6.066760 43 H 2.136516 7.994234 4.119917 6.556854 4.579254 44 H 2.813414 5.156330 2.673271 3.645022 2.556165 45 H 4.109553 4.603391 3.784969 2.558647 3.023072 46 H 4.246819 7.427317 6.271315 2.645508 3.063039 47 H 4.425964 8.601979 6.839896 3.873590 2.512080 48 H 3.062080 7.887298 5.749818 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803809 10.085509 7.323677 5.425289 42 H 11.096166 12.249445 13.921829 11.567019 9.485175 43 H 9.734941 11.177530 13.144238 11.543288 9.235500 44 H 6.030373 7.107144 9.061155 8.306127 6.113393 45 H 4.832735 5.528901 7.345081 6.678414 4.606674 46 H 5.806955 6.876192 8.453100 6.377285 4.041493 47 H 5.372176 6.964972 8.864993 7.545904 5.158566 48 H 6.702977 8.111886 9.923965 8.087157 5.702633 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996542 4.538942 0.000000 45 H 4.566485 7.202007 6.089947 1.771773 0.000000 46 H 3.494493 6.390396 6.054171 4.766650 4.410676 47 H 4.896077 6.869820 5.981174 4.904676 4.824805 48 H 3.557380 5.128036 4.538489 4.413757 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609703524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000039 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3596 1034. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000096 0.000000779 0.000000317 2 9 0.000000247 0.000001148 0.000000630 3 9 -0.000000486 0.000000327 -0.000000142 4 8 -0.000000144 0.000000043 -0.000000367 5 7 0.000000834 0.000000022 0.000000208 6 7 0.000000892 -0.000000671 0.000000336 7 7 0.000000865 -0.000000491 0.000000151 8 7 -0.000000341 0.000000283 0.000000007 9 7 -0.000000420 -0.000002071 -0.000001179 10 6 0.000000870 -0.000001000 0.000000278 11 6 0.000000950 -0.000000051 0.000000550 12 6 0.000000565 0.000000000 0.000000357 13 6 0.000000094 0.000000467 0.000000175 14 6 -0.000000217 0.000000647 0.000000242 15 6 -0.000000676 0.000000764 0.000000008 16 6 -0.000000053 0.000000290 0.000000001 17 6 0.000000082 0.000000409 0.000000042 18 6 -0.000000126 -0.000000310 0.000000005 19 6 -0.000000270 -0.000001794 -0.000000905 20 6 -0.000000198 -0.000000424 -0.000000277 21 6 -0.000000030 -0.000000641 -0.000000431 22 6 -0.000000020 -0.000001019 -0.000000536 23 6 -0.000000410 -0.000001254 -0.000000743 24 6 -0.000000525 -0.000001154 -0.000000881 25 6 -0.000000362 -0.000000744 -0.000000500 26 6 0.000000081 0.000000459 0.000000280 27 6 -0.000000231 0.000000333 -0.000000003 28 6 -0.000000323 0.000000498 0.000000140 29 6 -0.000000122 0.000000902 0.000000316 30 6 0.000000076 0.000001099 0.000000498 31 6 0.000000119 0.000000970 0.000000451 32 1 0.000001089 -0.000001152 0.000000076 33 1 0.000000985 0.000000166 0.000000687 34 1 -0.000000259 -0.000000152 -0.000000032 35 1 -0.000000027 0.000000981 0.000000434 36 1 0.000000082 0.000000324 0.000000196 37 1 0.000000152 -0.000000409 -0.000000113 38 1 0.000000062 -0.000001164 -0.000000495 39 1 -0.000000632 -0.000001371 -0.000000941 40 1 -0.000000553 -0.000000645 -0.000000565 41 1 -0.000000343 0.000000029 -0.000000177 42 1 -0.000000178 0.000001024 0.000000377 43 1 0.000000184 0.000001400 0.000000741 44 1 0.000000682 0.000000458 0.000000575 45 1 0.000000548 0.000000105 0.000000389 46 1 -0.000000846 0.000000555 -0.000000238 47 1 -0.000000843 0.000001031 -0.000000005 48 1 -0.000000729 0.000001008 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000620 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 0.000000058 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= -1.09D-11 DEPred=-2.45D-11 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00265 0.00304 0.00398 0.00516 Eigenvalues --- 0.00802 0.00945 0.01219 0.01363 0.01622 Eigenvalues --- 0.01796 0.01905 0.02044 0.02068 0.02079 Eigenvalues --- 0.02128 0.02139 0.02173 0.02180 0.02183 Eigenvalues --- 0.02185 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02405 Eigenvalues --- 0.02485 0.02500 0.03108 0.04603 0.04634 Eigenvalues --- 0.04905 0.05091 0.05411 0.05540 0.05585 Eigenvalues --- 0.05741 0.05978 0.06548 0.06649 0.07084 Eigenvalues --- 0.07461 0.08493 0.08553 0.09777 0.12616 Eigenvalues --- 0.14906 0.15540 0.15796 0.15909 0.15955 Eigenvalues --- 0.15998 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16021 0.16066 0.16139 0.16864 0.18411 Eigenvalues --- 0.18918 0.19396 0.20676 0.22028 0.22118 Eigenvalues --- 0.22562 0.22906 0.23252 0.23369 0.23866 Eigenvalues --- 0.24168 0.24531 0.24717 0.24931 0.24975 Eigenvalues --- 0.25076 0.25216 0.25796 0.25990 0.27123 Eigenvalues --- 0.27661 0.29025 0.29412 0.29530 0.30923 Eigenvalues --- 0.32093 0.33470 0.34429 0.34478 0.34544 Eigenvalues --- 0.34626 0.34739 0.34817 0.34887 0.35327 Eigenvalues --- 0.35414 0.35458 0.35486 0.35494 0.35504 Eigenvalues --- 0.35679 0.35879 0.35969 0.36390 0.36664 Eigenvalues --- 0.39769 0.40106 0.40933 0.41699 0.42323 Eigenvalues --- 0.42878 0.44013 0.45367 0.45692 0.46580 Eigenvalues --- 0.46787 0.46828 0.47390 0.47521 0.47739 Eigenvalues --- 0.47991 0.48058 0.49079 0.51419 0.52160 Eigenvalues --- 0.52546 0.53735 0.54846 0.56389 0.59259 Eigenvalues --- 0.62759 0.67649 1.25879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.00166211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81367698D-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 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 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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=-1.505961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.789999 3 9 0 2.391727 9.344671 -0.041137 4 8 0 1.083766 8.428162 4.480960 5 7 0 1.110810 11.214838 5.090537 6 7 0 2.125985 10.941474 5.938221 7 7 0 2.680491 12.652124 4.565142 8 7 0 -0.489387 7.380080 6.492347 9 7 0 3.766335 4.199553 11.972103 10 6 0 3.039762 11.828165 5.583316 11 6 0 1.458910 12.232384 4.281686 12 6 0 -0.109654 10.439071 5.114310 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344642 4.379811 15 6 0 -1.369927 7.119545 3.456020 16 6 0 -1.475388 7.895767 5.810364 17 6 0 -2.183655 7.277684 8.054405 18 6 0 -0.864064 7.030347 7.772207 19 6 0 2.981156 4.681601 11.262028 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110595 6.362722 10.063659 22 6 0 0.820018 5.786828 10.912812 23 6 0 2.016296 5.273467 10.389819 24 6 0 2.265855 5.345441 9.012163 25 6 0 1.325416 5.920744 8.171872 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974892 28 6 0 1.303371 9.709075 0.659853 29 6 0 0.339654 10.492828 0.044276 30 6 0 -0.778885 10.860407 0.785719 31 6 0 -0.891557 10.436087 2.100026 32 1 0 3.997563 11.885222 6.083292 33 1 0 0.800380 12.633059 3.523743 34 1 0 0.898005 7.980127 5.330226 35 1 0 -2.210837 8.979660 4.144129 36 1 0 -2.733848 7.070069 8.960988 37 1 0 -1.020670 6.776100 10.485701 38 1 0 0.630835 5.739543 11.979779 39 1 0 3.190771 4.948382 8.607663 40 1 0 1.513884 5.969572 7.105305 41 1 0 1.961105 8.671647 2.422045 42 1 0 0.462838 10.805719 -0.986423 43 1 0 -1.565311 11.471708 0.356970 44 1 0 -0.941795 11.087777 4.836467 45 1 0 -0.251478 10.115227 6.146731 46 1 0 -0.490344 6.497006 3.635661 47 1 0 -2.265410 6.519777 3.637629 48 1 0 -1.371613 7.427552 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246578 4.795843 0.000000 5 N 5.447151 3.883772 5.610022 2.852696 0.000000 6 N 5.939292 5.185764 6.194604 3.086514 1.350509 7 N 7.633129 5.325270 5.678066 4.516466 2.192197 8 N 2.556047 5.270918 7.405866 2.760247 4.385324 9 N 9.349189 12.699404 13.140766 9.010801 10.179489 10 C 7.219427 5.844006 6.182408 4.074448 2.083232 11 C 6.595976 4.017803 5.281650 3.827865 1.345665 12 C 4.088685 3.015328 5.833803 2.422630 1.446345 13 C 4.036799 2.886204 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715532 3.808569 5.597440 2.963712 5.059360 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927832 18 C 2.543212 6.359075 8.775228 4.071884 5.348032 19 C 8.188816 11.582906 12.241454 7.976195 9.179797 20 C 3.982842 7.642767 9.471577 4.748526 6.060820 21 C 4.699232 8.734568 10.828691 6.071167 7.054559 22 C 6.073791 9.959845 11.624006 6.958084 7.965346 23 C 6.764638 10.225720 11.203593 6.762864 8.012627 24 C 6.297181 9.316325 9.898077 5.606452 7.152839 25 C 4.981851 7.997020 8.961798 4.468599 6.129283 26 C 5.268035 2.374853 3.627100 2.359878 3.018027 27 C 6.424979 3.624343 2.348518 2.650420 3.665978 28 C 7.595435 4.078148 1.344877 4.036065 4.683520 29 C 7.844186 3.617350 2.352990 4.949819 5.155651 30 C 6.931967 2.343692 3.610253 4.800009 4.714661 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918972 6.822150 4.796764 3.125431 33 H 6.776530 3.411434 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739749 0.978006 3.250553 35 H 2.845899 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605828 6.040633 6.851343 37 H 4.423417 8.746456 11.360296 6.573802 7.304341 38 H 6.770046 10.822195 12.672810 7.979104 8.813108 39 H 7.122441 9.755013 9.734865 5.794655 7.480968 40 H 4.926430 7.377002 7.951952 3.621720 5.633344 41 H 6.560960 4.513716 2.589530 2.251253 3.783076 42 H 8.877646 4.504696 2.597853 5.994215 6.125087 43 H 7.374416 2.555528 4.510091 5.769581 5.443736 44 H 4.150504 2.316476 6.159693 3.361969 2.072169 45 H 3.497456 3.846195 6.772740 2.721003 2.044632 46 H 4.208452 4.651660 5.471231 2.630916 5.190211 47 H 3.463493 4.388796 6.572844 3.945899 5.962667 48 H 4.611366 3.467378 4.882062 3.365829 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446447 0.000000 9 N 9.195215 11.291062 7.632473 0.000000 10 C 1.321805 1.358184 5.750364 9.976985 0.000000 11 C 2.203530 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376478 10.049090 3.473956 13 C 3.297844 4.422840 2.970391 10.011489 4.295834 14 C 4.612207 5.903748 2.477550 10.051256 5.733747 15 C 5.743680 6.945895 3.172146 10.364902 6.792779 16 C 4.718322 6.437766 1.305080 8.894082 5.991818 17 C 6.039419 8.044841 2.306741 7.760518 7.355082 18 C 5.253647 7.379262 1.378673 6.862442 6.561262 19 C 8.261976 10.414793 6.486625 1.163221 9.128230 20 C 5.644380 7.883940 2.462906 5.393102 6.870770 21 C 6.556409 8.807975 3.732663 4.832395 7.737525 22 C 7.281654 9.533444 4.877859 3.510317 8.356347 23 C 7.207986 9.424044 5.089848 2.592210 8.192315 24 C 6.386256 8.563617 4.252127 3.510804 7.374390 25 C 5.553182 7.756043 2.871232 4.833460 6.673621 26 C 4.022937 4.382451 4.426895 11.345027 4.658957 27 C 4.396836 4.502875 5.181690 11.508517 4.787241 28 C 5.482396 5.080282 6.531170 12.821389 5.634366 29 C 6.175018 5.529946 7.207921 13.914759 6.305131 30 C 5.915498 5.427851 6.690447 13.789894 6.207702 31 C 4.908433 4.873103 5.365948 12.571722 5.433825 32 H 2.101074 2.151185 6.371526 9.685095 1.081949 33 H 3.232397 2.149346 6.170080 12.300231 3.147146 34 H 3.263000 5.058672 1.906682 8.163001 4.411187 35 H 5.086796 6.131013 3.322074 10.947748 6.144430 36 H 6.909621 8.932965 3.350806 7.717452 8.208697 37 H 6.923247 9.125747 4.073564 5.635904 8.126737 38 H 8.111472 10.342229 5.835937 3.493278 9.153632 39 H 6.646567 8.714930 4.891961 3.494491 7.516708 40 H 5.143594 7.243610 2.525538 5.647321 6.242424 41 H 4.188411 4.577616 4.923455 10.698695 4.595730 42 H 7.122864 6.256762 8.280926 14.915694 7.130737 43 H 6.712464 6.093350 7.452643 14.704489 6.974844 44 H 3.262904 3.954966 4.085784 10.978680 4.118101 45 H 2.525567 4.187327 2.767143 9.223502 3.752846 46 H 5.648031 6.985957 2.990063 9.638147 6.684030 47 H 6.642927 7.932710 3.470417 10.546508 7.753034 48 H 6.086536 6.954894 4.179175 11.326855 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214620 4.789572 4.817663 3.915578 4.672505 18 C 6.681403 4.387819 4.270030 3.670743 4.346645 19 C 10.395034 8.971956 8.927802 8.919858 9.263328 20 C 7.400800 5.369040 5.282672 4.933504 5.478244 21 C 8.387342 6.411917 6.528211 6.146268 6.769017 22 C 9.269585 7.492014 7.594776 7.344563 7.885159 23 C 9.276125 7.683367 7.628821 7.543308 7.934234 24 C 8.393960 6.839690 6.597737 6.599001 6.872923 25 C 7.415401 5.641222 5.342548 5.237038 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752897 3.588085 2.534632 3.622768 3.664271 28 C 4.416894 4.729875 3.809715 4.770088 4.655184 29 C 4.715341 5.090188 4.354571 5.125930 5.093300 30 C 4.371708 4.400238 3.851725 4.424440 4.633993 31 C 3.675734 3.114047 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601939 4.874272 5.925678 34 H 4.415399 2.666159 1.923663 2.470061 3.065414 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131703 5.747477 5.876954 4.951734 5.671631 37 H 8.626075 6.564994 6.820603 6.312873 7.046725 38 H 10.104619 8.352756 8.556319 8.275258 8.863515 39 H 8.646972 7.296848 6.938855 7.074685 7.214800 40 H 6.870128 5.155226 4.626957 4.613650 4.791250 41 H 4.048371 3.828853 2.726278 3.862662 3.817577 42 H 5.548018 6.138496 5.438463 6.176491 6.056585 43 H 5.012777 5.081098 4.701141 5.099711 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177360 2.733013 4.179110 46 H 6.091921 4.227435 2.788686 2.170469 1.092470 47 H 6.849763 4.710492 3.514997 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161964 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744971 29 C 6.579276 8.992575 8.553282 12.906814 9.546380 30 C 5.875479 8.224540 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616151 11.491487 7.769958 32 H 6.778158 7.957521 7.075144 8.929980 7.175059 33 H 5.731465 7.623083 7.225663 11.307631 8.093144 34 H 2.422941 4.172674 3.157569 7.099723 3.771669 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187488 5.883553 4.634031 2.675960 3.408626 40 H 3.784554 4.035312 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752244 6.897214 42 H 7.643354 10.059201 9.629523 13.923768 10.616396 43 H 6.521882 8.787644 8.671977 13.627039 9.876252 44 H 3.379663 5.139469 5.008728 9.885164 6.130626 45 H 2.556775 3.927362 3.540328 8.132680 4.485841 46 H 2.766980 4.796046 4.187498 8.573709 5.083856 47 H 2.690401 4.482077 4.395360 9.435931 5.582074 48 H 3.436364 5.706833 5.403155 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036266 9.077175 9.030880 7.922154 6.712041 27 C 8.697872 9.605007 9.358670 8.136344 7.052398 28 C 10.081118 10.988213 10.717048 9.472527 8.413226 29 C 10.846592 11.853365 11.708250 10.518025 9.377286 30 C 10.332277 11.439218 11.457123 10.361451 9.131463 31 C 8.978956 10.109910 10.189647 9.146669 7.884833 32 H 7.950993 8.403063 8.135533 7.371962 6.861307 33 H 9.105905 10.073212 10.138296 9.240116 8.181438 34 H 5.102810 5.998493 5.846030 4.729614 3.535349 35 H 6.804426 8.074362 8.403163 7.546262 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247262 9.039767 8.662337 7.388246 6.405628 42 H 11.923648 12.919313 12.745114 11.534177 10.415441 43 H 11.065160 12.224298 12.324940 11.274810 10.012102 44 H 7.095109 8.253848 8.567160 7.791013 6.554647 45 H 5.426184 6.526766 6.825631 6.107252 4.917467 46 H 6.440606 7.428212 7.307458 6.150570 4.919988 47 H 6.779510 7.936332 8.091870 7.127204 5.814829 48 H 7.831911 8.934952 8.934952 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615417 6.434902 7.196442 7.206176 33 H 3.175268 3.709760 4.123657 4.110907 3.623969 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302169 8.312332 9.600642 10.033417 9.220822 37 H 8.340644 9.143680 10.514314 11.166374 10.527567 38 H 10.055502 10.629005 12.014583 12.850476 12.390219 39 H 8.144259 8.173405 9.454849 10.592514 10.577950 40 H 5.893159 6.116852 7.454666 8.467395 8.313496 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938188 4.996117 4.060394 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324185 3.653386 4.731832 5.436316 5.219644 47 H 4.007287 4.726376 5.636930 5.956818 5.402242 48 H 2.666389 3.192215 3.926272 4.231996 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042235 4.992263 0.000000 35 H 2.835495 7.123683 4.774896 3.474304 0.000000 36 H 7.861101 8.762347 8.544077 5.215458 5.207898 37 H 9.150503 8.406366 9.278418 5.631156 6.818189 38 H 11.044668 9.158208 10.911179 7.021976 8.942642 39 H 9.440850 7.425841 9.519164 5.018949 8.084040 40 H 7.126620 6.496775 7.598600 2.751825 5.630518 41 H 3.369662 5.280052 4.272447 3.172679 4.523886 42 H 3.390750 7.977498 4.877982 6.933498 6.066762 43 H 2.136516 7.994205 4.119913 6.556854 4.579256 44 H 2.813420 5.156331 2.673260 3.645018 2.556160 45 H 4.109558 4.603396 3.784963 2.558642 3.023080 46 H 4.246822 7.427319 6.271335 2.645508 3.063039 47 H 4.425966 8.601982 6.839902 3.873590 2.512080 48 H 3.062083 7.887291 5.749832 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207643 8.803784 10.085490 7.323705 5.425323 42 H 11.096165 12.249419 13.921809 11.567045 9.485203 43 H 9.734939 11.177502 13.144217 11.543311 9.235527 44 H 6.030348 7.107082 9.061107 8.306154 6.113428 45 H 4.832721 5.528841 7.345035 6.678440 4.606715 46 H 5.806963 6.876204 8.453112 6.377277 4.041478 47 H 5.372188 6.964995 8.865013 7.545889 5.158543 48 H 6.702984 8.111892 9.923972 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996550 4.538951 0.000000 45 H 4.566479 7.202008 6.089953 1.771773 0.000000 46 H 3.494500 6.390401 6.054174 4.766647 4.410675 47 H 4.896082 6.869826 5.981178 4.904671 4.824808 48 H 3.557385 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608510497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2224 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2411 569. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000085 0.000000704 0.000000426 2 9 0.000000404 0.000001081 0.000000714 3 9 -0.000000449 0.000000298 -0.000000156 4 8 -0.000000094 -0.000000161 -0.000000069 5 7 0.000000558 -0.000000320 0.000000430 6 7 0.000000770 -0.000000508 0.000000136 7 7 0.000001293 -0.000000605 0.000000512 8 7 -0.000000154 -0.000000075 -0.000000248 9 7 -0.000000444 -0.000002066 -0.000001198 10 6 0.000000998 -0.000000682 0.000000095 11 6 0.000000942 -0.000000165 0.000000477 12 6 0.000000514 0.000000216 0.000000324 13 6 0.000000007 0.000000346 0.000000153 14 6 -0.000000200 0.000000575 0.000000168 15 6 -0.000000668 0.000000904 -0.000000000 16 6 -0.000000133 0.000000633 0.000000219 17 6 -0.000000148 0.000000283 0.000000108 18 6 -0.000000131 0.000000133 -0.000000004 19 6 -0.000000338 -0.000001714 -0.000000973 20 6 -0.000000168 -0.000000497 -0.000000359 21 6 -0.000000049 -0.000000621 -0.000000260 22 6 -0.000000097 -0.000001076 -0.000000523 23 6 -0.000000263 -0.000001341 -0.000000738 24 6 -0.000000437 -0.000001131 -0.000000738 25 6 -0.000000432 -0.000000718 -0.000000599 26 6 -0.000000109 0.000000565 0.000000171 27 6 -0.000000194 0.000000308 0.000000000 28 6 -0.000000333 0.000000542 0.000000067 29 6 -0.000000107 0.000000889 0.000000309 30 6 0.000000077 0.000001085 0.000000571 31 6 0.000000028 0.000000921 0.000000494 32 1 0.000001014 -0.000001178 0.000000058 33 1 0.000000899 0.000000223 0.000000557 34 1 -0.000000156 -0.000000174 -0.000000107 35 1 -0.000000039 0.000000983 0.000000385 36 1 0.000000014 0.000000290 0.000000137 37 1 0.000000150 -0.000000465 -0.000000104 38 1 0.000000028 -0.000001174 -0.000000497 39 1 -0.000000618 -0.000001342 -0.000000978 40 1 -0.000000509 -0.000000600 -0.000000590 41 1 -0.000000376 0.000000038 -0.000000192 42 1 -0.000000181 0.000001031 0.000000357 43 1 0.000000188 0.000001399 0.000000735 44 1 0.000000646 0.000000507 0.000000589 45 1 0.000000550 0.000000044 0.000000332 46 1 -0.000000815 0.000000543 -0.000000220 47 1 -0.000000809 0.000001072 0.000000011 48 1 -0.000000714 0.000001000 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000617 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 0.000000047 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 3.18D-11 DEPred=-1.51D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00253 0.00306 0.00398 0.00537 Eigenvalues --- 0.00799 0.00940 0.01190 0.01386 0.01621 Eigenvalues --- 0.01796 0.01903 0.02042 0.02068 0.02080 Eigenvalues --- 0.02129 0.02138 0.02172 0.02180 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02403 Eigenvalues --- 0.02485 0.02502 0.03100 0.04600 0.04635 Eigenvalues --- 0.04868 0.05084 0.05421 0.05539 0.05584 Eigenvalues --- 0.05749 0.05967 0.06562 0.06652 0.07087 Eigenvalues --- 0.07463 0.08514 0.08554 0.09771 0.12617 Eigenvalues --- 0.14932 0.15536 0.15790 0.15896 0.15952 Eigenvalues --- 0.15998 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16021 0.16067 0.16142 0.16874 0.18344 Eigenvalues --- 0.18887 0.19388 0.20620 0.22020 0.22091 Eigenvalues --- 0.22512 0.22909 0.23247 0.23379 0.23873 Eigenvalues --- 0.24176 0.24510 0.24719 0.24927 0.24974 Eigenvalues --- 0.25075 0.25217 0.25799 0.25983 0.27071 Eigenvalues --- 0.27641 0.29090 0.29417 0.29506 0.30957 Eigenvalues --- 0.32118 0.33479 0.34414 0.34479 0.34543 Eigenvalues --- 0.34614 0.34738 0.34815 0.34919 0.35327 Eigenvalues --- 0.35414 0.35458 0.35485 0.35494 0.35507 Eigenvalues --- 0.35678 0.35893 0.35970 0.36390 0.36666 Eigenvalues --- 0.39767 0.40109 0.40905 0.41698 0.42319 Eigenvalues --- 0.42866 0.43981 0.45370 0.45721 0.46587 Eigenvalues --- 0.46762 0.46820 0.47379 0.47530 0.47747 Eigenvalues --- 0.47993 0.48075 0.49086 0.51351 0.52123 Eigenvalues --- 0.52580 0.53725 0.54808 0.56354 0.59240 Eigenvalues --- 0.62816 0.67607 1.25866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.58813072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84625375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 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0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000026 0.000004 NO Predicted change in Energy=-1.283496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992927 10.817317 2.790001 3 9 0 2.391713 9.344656 -0.041146 4 8 0 1.083763 8.428167 4.480961 5 7 0 1.110818 11.214836 5.090536 6 7 0 2.125978 10.941476 5.938238 7 7 0 2.680520 12.652098 4.565139 8 7 0 -0.489387 7.380090 6.492351 9 7 0 3.766342 4.199560 11.972100 10 6 0 3.039770 11.828152 5.583332 11 6 0 1.458940 12.232366 4.281673 12 6 0 -0.109653 10.439080 5.114305 13 6 0 -0.053142 9.196327 4.182762 14 6 0 -1.352563 8.344650 4.379815 15 6 0 -1.369933 7.119552 3.456026 16 6 0 -1.475389 7.895777 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981161 4.681607 11.262026 20 6 0 0.123593 6.433526 8.681912 21 6 0 -0.110614 6.362682 10.063656 22 6 0 0.820001 5.786789 10.912807 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265876 5.345489 9.012168 25 6 0 1.325435 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284520 1.974887 28 6 0 1.303361 9.709065 0.659847 29 6 0 0.339644 10.492818 0.044270 30 6 0 -0.778892 10.860403 0.785716 31 6 0 -0.891561 10.436087 2.100025 32 1 0 3.997564 11.885207 6.083320 33 1 0 0.800425 12.633035 3.523715 34 1 0 0.898003 7.980134 5.330228 35 1 0 -2.210838 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020707 6.776024 10.485695 38 1 0 0.630802 5.739470 11.979769 39 1 0 3.190808 4.948463 8.607671 40 1 0 1.513918 5.969650 7.105315 41 1 0 1.961097 8.671640 2.422040 42 1 0 0.462825 10.805707 -0.986430 43 1 0 -1.565317 11.471705 0.356967 44 1 0 -0.941788 11.087791 4.836456 45 1 0 -0.251485 10.115241 6.146726 46 1 0 -0.490351 6.497012 3.635666 47 1 0 -2.265417 6.519785 3.637638 48 1 0 -1.371621 7.427557 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795846 0.000000 5 N 5.447158 3.883777 5.610030 2.852690 0.000000 6 N 5.939287 5.185769 6.194634 3.086518 1.350509 7 N 7.633138 5.325284 5.678068 4.516449 2.192197 8 N 2.556046 5.270917 7.405866 2.760246 4.385319 9 N 9.349190 12.699403 13.140764 9.010799 10.179481 10 C 7.219426 5.844017 6.182434 4.074442 2.083233 11 C 6.595990 4.017815 5.281638 3.827845 1.345665 12 C 4.088695 3.015324 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882696 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848550 15 C 3.715526 3.808567 5.597435 2.963713 5.059358 16 C 1.737195 4.233895 7.161979 2.932580 4.268815 17 C 1.714619 6.346602 9.525983 4.976863 5.927839 18 C 2.543211 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241453 7.976193 9.179790 20 C 3.982842 7.642768 9.471578 4.748527 6.060819 21 C 4.699232 8.734583 10.828704 6.071181 7.054588 22 C 6.073791 9.959857 11.624018 6.958095 7.965369 23 C 6.764639 10.225720 11.203592 6.762863 8.012621 24 C 6.297183 9.316313 9.898064 5.606437 7.152803 25 C 4.981852 7.997007 8.961784 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018032 27 C 6.424980 3.624343 2.348518 2.650422 3.665984 28 C 7.595435 4.078148 1.344877 4.036067 4.683527 29 C 7.844186 3.617350 2.352990 4.949821 5.155659 30 C 6.931968 2.343692 3.610253 4.800010 4.714669 31 C 5.611594 1.354404 4.068872 3.688158 3.682273 32 H 8.007336 6.918983 6.822188 4.796761 3.125431 33 H 6.776553 3.411449 5.104299 4.321749 2.136015 34 H 4.098935 4.781197 5.739752 0.978005 3.250545 35 H 2.845901 2.293057 6.231634 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040635 6.851352 37 H 4.423416 8.746484 11.360320 6.573827 7.304395 38 H 6.770045 10.822215 12.672828 7.979122 8.813148 39 H 7.122443 9.754991 9.734839 5.794628 7.480911 40 H 4.926433 7.376976 7.951924 3.621680 5.633276 41 H 6.560960 4.513716 2.589530 2.251255 3.783080 42 H 8.877646 4.504696 2.597853 5.994217 6.125096 43 H 7.374418 2.555528 4.510091 5.769582 5.443745 44 H 4.150524 2.316470 6.159688 3.361969 2.072170 45 H 3.497462 3.846185 6.772744 2.721006 2.044631 46 H 4.208446 4.651658 5.471225 2.630916 5.190208 47 H 3.463484 4.388795 6.572838 3.945900 5.962666 48 H 4.611361 3.467376 4.882056 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446436 0.000000 9 N 9.195200 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976957 0.000000 11 C 2.203530 1.322417 5.676941 11.357497 2.087278 12 C 2.435019 3.603346 3.376482 10.049094 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295836 14 C 4.612205 5.903746 2.477551 10.051255 5.733744 15 C 5.743682 6.945889 3.172146 10.364901 6.792777 16 C 4.718314 6.437761 1.305080 8.894082 5.991809 17 C 6.039414 8.044847 2.306741 7.760520 7.355079 18 C 5.253638 7.379257 1.378673 6.862442 6.561251 19 C 8.261961 10.414768 6.486625 1.163221 9.128203 20 C 5.644369 7.883929 2.462906 5.393103 6.870755 21 C 6.556430 8.808000 3.732667 4.832395 7.737543 22 C 7.281669 9.533461 4.877862 3.510317 8.356360 23 C 7.207972 9.424022 5.089848 2.592210 8.192291 24 C 6.386211 8.563558 4.252124 3.510804 7.374331 25 C 5.553135 7.755986 2.871227 4.833461 6.673563 26 C 4.022952 4.382453 4.426895 11.345026 4.658969 27 C 4.396860 4.502874 5.181690 11.508516 4.787258 28 C 5.482422 5.080288 6.531170 12.821388 5.634390 29 C 6.175043 5.529960 7.207921 13.914758 6.305157 30 C 5.915516 5.427868 6.690447 13.789893 6.207724 31 C 4.908446 4.873116 5.365948 12.571722 5.433842 32 H 2.101074 2.151185 6.371509 9.685059 1.081949 33 H 3.232396 2.149346 6.170077 12.300218 3.147146 34 H 3.262997 5.058654 1.906682 8.163000 4.411176 35 H 5.086794 6.131017 3.322074 10.947748 6.144431 36 H 6.909617 8.932974 3.350807 7.717456 8.208696 37 H 6.923293 9.125804 4.073572 5.635903 8.126785 38 H 8.111505 10.342268 5.835941 3.493278 9.153665 39 H 6.646498 8.714840 4.891955 3.494492 7.516619 40 H 5.143514 7.243518 2.525529 5.647320 6.242331 41 H 4.188435 4.577607 4.923455 10.698694 4.595745 42 H 7.122889 6.256777 8.280926 14.915693 7.130766 43 H 6.712480 6.093372 7.452642 14.704488 6.974867 44 H 3.262901 3.954970 4.085793 10.978689 4.118102 45 H 2.525562 4.187328 2.767148 9.223512 3.752843 46 H 5.648033 6.985945 2.990063 9.638145 6.684026 47 H 6.642926 7.932705 3.470417 10.546507 7.753031 48 H 6.086542 6.954891 4.179175 11.326854 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214633 4.789585 4.817667 3.915578 4.672499 18 C 6.681404 4.387828 4.270033 3.670743 4.346642 19 C 10.395020 8.971961 8.927803 8.919858 9.263326 20 C 7.400797 5.369049 5.282675 4.933505 5.478242 21 C 8.387372 6.411949 6.528228 6.146273 6.769010 22 C 9.269608 7.492042 7.594790 7.344567 7.885153 23 C 9.276114 7.683373 7.628822 7.543308 7.934232 24 C 8.393915 6.839674 6.597724 6.598997 6.872927 25 C 7.415356 5.641203 5.342533 5.237033 5.562490 26 C 3.319379 2.518484 1.525002 2.538028 2.997899 27 C 3.752886 3.588086 2.534633 3.622767 3.664266 28 C 4.416885 4.729876 3.809715 4.770086 4.655180 29 C 4.715340 5.090188 4.354571 5.125928 5.093296 30 C 4.371715 4.400236 3.851725 4.424439 4.633989 31 C 3.675739 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874270 5.925667 34 H 4.415382 2.666160 1.923663 2.470061 3.065415 35 H 4.905734 2.736072 2.168891 1.093359 2.154217 36 H 8.131719 5.747492 5.876958 4.951734 5.671624 37 H 8.626135 6.565046 6.820631 6.312883 7.046717 38 H 10.104662 8.352796 8.556340 8.275264 8.863507 39 H 8.646899 7.296816 6.938831 7.074678 7.214806 40 H 6.870050 5.155182 4.626925 4.613641 4.791260 41 H 4.048353 3.828856 2.726279 3.862660 3.817573 42 H 5.548019 6.138495 5.438463 6.176490 6.056580 43 H 5.012789 5.081096 4.701141 5.099710 5.346361 44 H 2.716860 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756036 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365226 28 C 6.126772 8.529386 7.903098 11.853124 8.744972 29 C 6.579275 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769960 32 H 6.778147 7.957511 7.075127 8.929945 7.175037 33 H 5.731468 7.623104 7.225670 11.307620 8.093146 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264707 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741403 2.729876 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752243 6.897215 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787646 8.671978 13.627039 9.876253 44 H 3.379673 5.139491 5.008744 9.885174 6.130640 45 H 2.556775 3.927375 3.540339 8.132691 4.485853 46 H 2.766980 4.796040 4.187494 8.573707 5.083853 47 H 2.690400 4.482067 4.395355 9.435929 5.582070 48 H 3.436364 5.706829 5.403153 10.241445 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036282 9.077188 9.030880 7.922141 6.712027 27 C 8.697886 9.605019 9.358669 8.136330 7.052383 28 C 10.081132 10.988225 10.717048 9.472513 8.413212 29 C 10.846605 11.853377 11.708250 10.518012 9.377273 30 C 10.332292 11.439230 11.457123 10.361439 9.131449 31 C 8.978971 10.109923 10.189648 9.146657 7.884820 32 H 7.951005 8.403069 8.135502 7.371894 6.861241 33 H 9.105940 10.073239 10.138288 9.240075 8.181399 34 H 5.102822 5.998503 5.846029 4.729600 3.535332 35 H 6.804433 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247276 9.039778 8.662337 7.388231 6.405613 42 H 11.923661 12.919325 12.745114 11.534164 10.415427 43 H 11.065174 12.224310 12.324941 11.274798 10.012090 44 H 7.095148 8.253882 8.567171 7.791002 6.554635 45 H 5.426221 6.526799 6.825643 6.107241 4.917452 46 H 6.440598 7.428205 7.307456 6.150575 4.919993 47 H 6.779495 7.936319 8.091868 7.127213 5.814838 48 H 7.831907 8.934948 8.934951 7.822165 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626980 5.615442 6.434935 7.196475 7.206203 33 H 3.175250 3.709728 4.123625 4.110886 3.623962 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302173 8.312333 9.600643 10.033418 9.220824 37 H 8.340672 9.143706 10.514339 11.166399 10.527593 38 H 10.055522 10.629025 12.014602 12.850495 12.390239 39 H 8.144235 8.173380 9.454824 10.592490 10.577927 40 H 5.893129 6.116821 7.454637 8.467368 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938182 4.996110 4.060386 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324182 3.653381 4.731827 5.436311 5.219641 47 H 4.007284 4.726372 5.636925 5.956813 5.402238 48 H 2.666386 3.192211 3.926266 4.231990 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470714 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835494 7.123683 4.774904 3.474304 0.000000 36 H 7.861104 8.762338 8.544103 5.215459 5.207899 37 H 9.150530 8.406409 9.278484 5.631178 6.818201 38 H 11.044688 9.158236 10.911226 7.021991 8.942650 39 H 9.440827 7.425740 9.519096 5.018925 8.084032 40 H 7.126592 6.496675 7.598528 2.751786 5.630508 41 H 3.369662 5.280074 4.272411 3.172681 4.523885 42 H 3.390750 7.977535 4.877962 6.933500 6.066760 43 H 2.136516 7.994232 4.119916 6.556854 4.579254 44 H 2.813414 5.156330 2.673270 3.645021 2.556165 45 H 4.109554 4.603392 3.784969 2.558647 3.023072 46 H 4.246819 7.427317 6.271316 2.645509 3.063039 47 H 4.425964 8.601979 6.839896 3.873591 2.512080 48 H 3.062080 7.887298 5.749819 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803809 10.085509 7.323679 5.425291 42 H 11.096166 12.249444 13.921828 11.567021 9.485177 43 H 9.734941 11.177529 13.144237 11.543289 9.235502 44 H 6.030372 7.107142 9.061153 8.306128 6.113393 45 H 4.832734 5.528899 7.345079 6.678414 4.606675 46 H 5.806956 6.876193 8.453101 6.377286 4.041493 47 H 5.372176 6.964973 8.864994 7.545904 5.158566 48 H 6.702978 8.111887 9.923966 8.087158 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996542 4.538943 0.000000 45 H 4.566485 7.202007 6.089947 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766649 4.410676 47 H 4.896078 6.869821 5.981175 4.904675 4.824805 48 H 3.557381 5.128037 4.538489 4.413757 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609404903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000030 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000079 0.000000777 0.000000318 2 9 0.000000245 0.000001147 0.000000644 3 9 -0.000000494 0.000000325 -0.000000133 4 8 -0.000000146 0.000000047 -0.000000344 5 7 0.000000839 0.000000021 0.000000194 6 7 0.000000868 -0.000000694 0.000000340 7 7 0.000000848 -0.000000526 0.000000187 8 7 -0.000000272 0.000000249 0.000000010 9 7 -0.000000405 -0.000002077 -0.000001167 10 6 0.000000901 -0.000000949 0.000000250 11 6 0.000000950 -0.000000032 0.000000516 12 6 0.000000541 0.000000053 0.000000361 13 6 0.000000066 0.000000429 0.000000173 14 6 -0.000000205 0.000000656 0.000000222 15 6 -0.000000675 0.000000778 0.000000007 16 6 -0.000000109 0.000000306 0.000000040 17 6 0.000000074 0.000000392 0.000000052 18 6 -0.000000138 -0.000000261 -0.000000034 19 6 -0.000000321 -0.000001765 -0.000000947 20 6 -0.000000196 -0.000000433 -0.000000300 21 6 -0.000000017 -0.000000641 -0.000000387 22 6 -0.000000018 -0.000001034 -0.000000539 23 6 -0.000000392 -0.000001258 -0.000000760 24 6 -0.000000515 -0.000001152 -0.000000835 25 6 -0.000000362 -0.000000754 -0.000000504 26 6 0.000000064 0.000000471 0.000000294 27 6 -0.000000237 0.000000332 0.000000010 28 6 -0.000000306 0.000000504 0.000000110 29 6 -0.000000128 0.000000898 0.000000330 30 6 0.000000079 0.000001099 0.000000500 31 6 0.000000138 0.000000952 0.000000447 32 1 0.000001103 -0.000001162 0.000000093 33 1 0.000000983 0.000000156 0.000000689 34 1 -0.000000238 -0.000000166 -0.000000055 35 1 -0.000000036 0.000000968 0.000000431 36 1 0.000000069 0.000000325 0.000000191 37 1 0.000000146 -0.000000412 -0.000000111 38 1 0.000000058 -0.000001161 -0.000000501 39 1 -0.000000638 -0.000001367 -0.000000947 40 1 -0.000000547 -0.000000639 -0.000000570 41 1 -0.000000342 0.000000023 -0.000000176 42 1 -0.000000179 0.000001025 0.000000375 43 1 0.000000186 0.000001398 0.000000742 44 1 0.000000684 0.000000460 0.000000585 45 1 0.000000557 0.000000094 0.000000376 46 1 -0.000000840 0.000000551 -0.000000235 47 1 -0.000000839 0.000001039 -0.000000001 48 1 -0.000000725 0.000001011 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000050 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= -1.91D-11 DEPred=-1.28D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00264 0.00304 0.00399 0.00515 Eigenvalues --- 0.00801 0.00944 0.01216 0.01369 0.01623 Eigenvalues --- 0.01796 0.01907 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02173 0.02181 0.02183 Eigenvalues --- 0.02185 0.02202 0.02209 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02403 Eigenvalues --- 0.02485 0.02500 0.03110 0.04606 0.04634 Eigenvalues --- 0.04906 0.05093 0.05416 0.05540 0.05584 Eigenvalues --- 0.05747 0.05981 0.06552 0.06657 0.07085 Eigenvalues --- 0.07460 0.08497 0.08556 0.09784 0.12610 Eigenvalues --- 0.14911 0.15539 0.15798 0.15902 0.15954 Eigenvalues --- 0.15998 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16021 0.16069 0.16140 0.16869 0.18408 Eigenvalues --- 0.18900 0.19371 0.20665 0.22026 0.22116 Eigenvalues --- 0.22537 0.22909 0.23232 0.23369 0.23861 Eigenvalues --- 0.24155 0.24555 0.24721 0.24925 0.24972 Eigenvalues --- 0.25076 0.25197 0.25796 0.25991 0.27106 Eigenvalues --- 0.27611 0.29050 0.29419 0.29535 0.30950 Eigenvalues --- 0.32130 0.33471 0.34434 0.34482 0.34542 Eigenvalues --- 0.34627 0.34737 0.34816 0.34927 0.35327 Eigenvalues --- 0.35414 0.35459 0.35485 0.35495 0.35506 Eigenvalues --- 0.35680 0.35885 0.35970 0.36394 0.36668 Eigenvalues --- 0.39767 0.40120 0.40914 0.41699 0.42324 Eigenvalues --- 0.42877 0.44017 0.45368 0.45718 0.46583 Eigenvalues --- 0.46794 0.46825 0.47397 0.47528 0.47748 Eigenvalues --- 0.47995 0.48090 0.49106 0.51407 0.52165 Eigenvalues --- 0.52484 0.53705 0.54765 0.56288 0.59261 Eigenvalues --- 0.62786 0.67633 1.25865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.68391768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80863712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.149394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817313 2.789999 3 9 0 2.391726 9.344670 -0.041137 4 8 0 1.083765 8.428162 4.480960 5 7 0 1.110811 11.214838 5.090536 6 7 0 2.125985 10.941474 5.938221 7 7 0 2.680493 12.652122 4.565140 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766336 4.199554 11.972102 10 6 0 3.039763 11.828164 5.583316 11 6 0 1.458912 12.232383 4.281684 12 6 0 -0.109654 10.439071 5.114310 13 6 0 -0.053140 9.196322 4.182763 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369928 7.119546 3.456021 16 6 0 -1.475388 7.895768 5.810364 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681602 11.262028 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362718 10.063659 22 6 0 0.820017 5.786825 10.912812 23 6 0 2.016296 5.273467 10.389819 24 6 0 2.265857 5.345446 9.012164 25 6 0 1.325418 5.920749 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974892 28 6 0 1.303371 9.709075 0.659853 29 6 0 0.339654 10.492827 0.044276 30 6 0 -0.778886 10.860407 0.785719 31 6 0 -0.891557 10.436087 2.100026 32 1 0 3.997564 11.885221 6.083291 33 1 0 0.800383 12.633057 3.523742 34 1 0 0.898005 7.980127 5.330226 35 1 0 -2.210837 8.979661 4.144130 36 1 0 -2.733849 7.070068 8.960988 37 1 0 -1.020674 6.776092 10.485700 38 1 0 0.630832 5.739536 11.979778 39 1 0 3.190774 4.948390 8.607664 40 1 0 1.513887 5.969580 7.105306 41 1 0 1.961104 8.671646 2.422045 42 1 0 0.462838 10.805718 -0.986424 43 1 0 -1.565311 11.471708 0.356970 44 1 0 -0.941795 11.087778 4.836467 45 1 0 -0.251478 10.115228 6.146731 46 1 0 -0.490345 6.497007 3.635661 47 1 0 -2.265411 6.519778 3.637630 48 1 0 -1.371614 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246578 4.795843 0.000000 5 N 5.447153 3.883772 5.610022 2.852696 0.000000 6 N 5.939293 5.185764 6.194605 3.086514 1.350509 7 N 7.633131 5.325270 5.678064 4.516465 2.192197 8 N 2.556047 5.270918 7.405866 2.760247 4.385324 9 N 9.349189 12.699404 13.140765 9.010801 10.179488 10 C 7.219429 5.844006 6.182408 4.074448 2.083232 11 C 6.595977 4.017803 5.281649 3.827864 1.345665 12 C 4.088687 3.015328 5.833803 2.422630 1.446345 13 C 4.036800 2.886204 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597440 2.963712 5.059360 16 C 1.737195 4.233896 7.161980 2.932580 4.268818 17 C 1.714619 6.346598 9.525983 4.976861 5.927833 18 C 2.543212 6.359075 8.775228 4.071884 5.348033 19 C 8.188816 11.582906 12.241453 7.976195 9.179797 20 C 3.982842 7.642767 9.471577 4.748526 6.060820 21 C 4.699232 8.734569 10.828692 6.071169 7.054562 22 C 6.073791 9.959846 11.624007 6.958085 7.965349 23 C 6.764638 10.225720 11.203592 6.762864 8.012626 24 C 6.297181 9.316324 9.898076 5.606451 7.152835 25 C 4.981851 7.997019 8.961796 4.468597 6.129280 26 C 5.268035 2.374853 3.627100 2.359878 3.018027 27 C 6.424979 3.624343 2.348518 2.650420 3.665978 28 C 7.595435 4.078148 1.344877 4.036065 4.683520 29 C 7.844186 3.617350 2.352990 4.949819 5.155651 30 C 6.931967 2.343692 3.610253 4.800009 4.714661 31 C 5.611592 1.354404 4.068872 3.688157 3.682266 32 H 8.007343 6.918972 6.822151 4.796764 3.125431 33 H 6.776532 3.411434 5.104334 4.321772 2.136015 34 H 4.098935 4.781199 5.739749 0.978006 3.250553 35 H 2.845899 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605828 6.040633 6.851344 37 H 4.423416 8.746459 11.360298 6.573804 7.304347 38 H 6.770046 10.822197 12.672811 7.979105 8.813112 39 H 7.122441 9.755011 9.734862 5.794652 7.480963 40 H 4.926430 7.377000 7.951949 3.621715 5.633338 41 H 6.560960 4.513716 2.589530 2.251252 3.783076 42 H 8.877646 4.504696 2.597853 5.994215 6.125087 43 H 7.374417 2.555528 4.510091 5.769581 5.443736 44 H 4.150505 2.316476 6.159693 3.361969 2.072169 45 H 3.497458 3.846195 6.772740 2.721003 2.044632 46 H 4.208451 4.651659 5.471231 2.630915 5.190211 47 H 3.463492 4.388796 6.572844 3.945899 5.962667 48 H 4.611365 3.467377 4.882062 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446447 0.000000 9 N 9.195214 11.291061 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976983 0.000000 11 C 2.203530 1.322417 5.676948 11.357512 2.087278 12 C 2.435019 3.603345 3.376478 10.049089 3.473956 13 C 3.297845 4.422840 2.970391 10.011489 4.295834 14 C 4.612207 5.903748 2.477550 10.051256 5.733747 15 C 5.743680 6.945894 3.172146 10.364902 6.792779 16 C 4.718322 6.437766 1.305080 8.894082 5.991818 17 C 6.039420 8.044842 2.306741 7.760518 7.355084 18 C 5.253648 7.379263 1.378673 6.862442 6.561262 19 C 8.261975 10.414792 6.486625 1.163221 9.128228 20 C 5.644380 7.883940 2.462906 5.393102 6.870770 21 C 6.556412 8.807979 3.732663 4.832395 7.737528 22 C 7.281656 9.533447 4.877859 3.510317 8.356350 23 C 7.207986 9.424043 5.089848 2.592210 8.192314 24 C 6.386252 8.563612 4.252127 3.510804 7.374386 25 C 5.553179 7.756038 2.871232 4.833460 6.673617 26 C 4.022938 4.382450 4.426895 11.345026 4.658957 27 C 4.396837 4.502874 5.181690 11.508517 4.787241 28 C 5.482397 5.080281 6.531170 12.821388 5.634366 29 C 6.175019 5.529946 7.207921 13.914758 6.305131 30 C 5.915498 5.427851 6.690447 13.789894 6.207702 31 C 4.908433 4.873103 5.365948 12.571722 5.433826 32 H 2.101074 2.151185 6.371525 9.685094 1.081949 33 H 3.232397 2.149346 6.170080 12.300230 3.147146 34 H 3.263000 5.058671 1.906682 8.163001 4.411187 35 H 5.086796 6.131013 3.322073 10.947747 6.144430 36 H 6.909623 8.932967 3.350806 7.717452 8.208699 37 H 6.923253 9.125754 4.073565 5.635904 8.126743 38 H 8.111476 10.342234 5.835937 3.493278 9.153637 39 H 6.646560 8.714923 4.891960 3.494491 7.516700 40 H 5.143587 7.243603 2.525537 5.647320 6.242416 41 H 4.188412 4.577615 4.923455 10.698694 4.595730 42 H 7.122864 6.256761 8.280926 14.915693 7.130737 43 H 6.712464 6.093350 7.452643 14.704489 6.974845 44 H 3.262904 3.954966 4.085784 10.978680 4.118101 45 H 2.525567 4.187327 2.767143 9.223502 3.752846 46 H 5.648031 6.985956 2.990064 9.638147 6.684030 47 H 6.642927 7.932710 3.470417 10.546509 7.753034 48 H 6.086536 6.954893 4.179175 11.326856 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817663 3.915578 4.672504 18 C 6.681403 4.387819 4.270031 3.670743 4.346645 19 C 10.395033 8.971956 8.927802 8.919858 9.263328 20 C 7.400800 5.369041 5.282672 4.933504 5.478244 21 C 8.387345 6.411920 6.528212 6.146269 6.769017 22 C 9.269588 7.492016 7.594777 7.344564 7.885159 23 C 9.276125 7.683367 7.628821 7.543308 7.934234 24 C 8.393956 6.839688 6.597735 6.599001 6.872924 25 C 7.415397 5.641220 5.342547 5.237037 5.562487 26 C 3.319383 2.518484 1.525002 2.538029 2.997902 27 C 3.752896 3.588085 2.534632 3.622768 3.664270 28 C 4.416892 4.729875 3.809715 4.770088 4.655184 29 C 4.715340 5.090188 4.354571 5.125930 5.093300 30 C 4.371708 4.400238 3.851725 4.424440 4.633992 31 C 3.675733 3.114047 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601939 4.874271 5.925677 34 H 4.415398 2.666159 1.923663 2.470061 3.065414 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747479 5.876954 4.951734 5.671630 37 H 8.626081 6.564998 6.820605 6.312874 7.046725 38 H 10.104624 8.352760 8.556321 8.275259 8.863515 39 H 8.646965 7.296844 6.938852 7.074685 7.214801 40 H 6.870121 5.155221 4.626953 4.613650 4.791251 41 H 4.048370 3.828853 2.726278 3.862661 3.817577 42 H 5.548017 6.138496 5.438463 6.176491 6.056584 43 H 5.012777 5.081098 4.701141 5.099711 5.346364 44 H 2.716855 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091920 4.227435 2.788686 2.170469 1.092470 47 H 6.849763 4.710492 3.514997 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428989 2.800893 24 C 5.545501 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519083 7.365224 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906814 9.546380 30 C 5.875479 8.224541 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616151 11.491487 7.769958 32 H 6.778158 7.957522 7.075144 8.929979 7.175059 33 H 5.731465 7.623085 7.225664 11.307630 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187488 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752243 6.897213 42 H 7.643354 10.059201 9.629523 13.923767 10.616396 43 H 6.521882 8.787644 8.671977 13.627039 9.876252 44 H 3.379663 5.139470 5.008729 9.885164 6.130626 45 H 2.556776 3.927364 3.540329 8.132680 4.485841 46 H 2.766980 4.796046 4.187498 8.573709 5.083856 47 H 2.690401 4.482076 4.395360 9.435931 5.582074 48 H 3.436364 5.706833 5.403155 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030880 7.922153 6.712039 27 C 8.697873 9.605008 9.358669 8.136342 7.052396 28 C 10.081119 10.988214 10.717047 9.472525 8.413224 29 C 10.846593 11.853366 11.708250 10.518023 9.377285 30 C 10.332279 11.439219 11.457123 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146668 7.884832 32 H 7.950997 8.403066 8.135532 7.371958 6.861302 33 H 9.105908 10.073214 10.138295 9.240112 8.181435 34 H 5.102811 5.998493 5.846030 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247263 9.039767 8.662337 7.388244 6.405627 42 H 11.923649 12.919314 12.745114 11.534176 10.415439 43 H 11.065161 12.224299 12.324940 11.274809 10.012101 44 H 7.095112 8.253851 8.567160 7.791011 6.554645 45 H 5.426187 6.526768 6.825631 6.107250 4.917465 46 H 6.440606 7.428212 7.307458 6.150571 4.919989 47 H 6.779509 7.936331 8.091870 7.127206 5.814830 48 H 7.831911 8.934952 8.934952 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434902 7.196442 7.206177 33 H 3.175267 3.709758 4.123655 4.110905 3.623968 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340647 9.143683 10.514316 11.166376 10.527569 38 H 10.055503 10.629007 12.014584 12.850477 12.390220 39 H 8.144256 8.173402 9.454846 10.592511 10.577947 40 H 5.893156 6.116848 7.454663 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938188 4.996116 4.060394 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324185 3.653386 4.731831 5.436315 5.219644 47 H 4.007287 4.726376 5.636930 5.956818 5.402242 48 H 2.666389 3.192215 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042235 4.992262 0.000000 35 H 2.835495 7.123683 4.774896 3.474304 0.000000 36 H 7.861101 8.762348 8.544079 5.215458 5.207898 37 H 9.150506 8.406373 9.278424 5.631158 6.818190 38 H 11.044670 9.158213 10.911184 7.021977 8.942643 39 H 9.440847 7.425833 9.519158 5.018947 8.084039 40 H 7.126617 6.496766 7.598594 2.751821 5.630517 41 H 3.369662 5.280052 4.272445 3.172679 4.523886 42 H 3.390750 7.977499 4.877980 6.933498 6.066762 43 H 2.136516 7.994206 4.119913 6.556854 4.579256 44 H 2.813420 5.156331 2.673260 3.645018 2.556160 45 H 4.109558 4.603396 3.784963 2.558642 3.023080 46 H 4.246822 7.427319 6.271333 2.645508 3.063039 47 H 4.425966 8.601982 6.839901 3.873590 2.512080 48 H 3.062082 7.887291 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207643 8.803786 10.085492 7.323702 5.425320 42 H 11.096165 12.249421 13.921810 11.567042 9.485200 43 H 9.734939 11.177505 13.144219 11.543309 9.235524 44 H 6.030350 7.107087 9.061111 8.306151 6.113424 45 H 4.832722 5.528847 7.345038 6.678437 4.606710 46 H 5.806963 6.876204 8.453111 6.377278 4.041480 47 H 5.372187 6.964993 8.865011 7.545890 5.158545 48 H 6.702983 8.111892 9.923972 8.087155 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996550 4.538950 0.000000 45 H 4.566479 7.202008 6.089953 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896082 6.869826 5.981177 4.904671 4.824809 48 H 3.557385 5.128042 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608721763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3528 3450. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000070 0.000000718 0.000000407 2 9 0.000000406 0.000001082 0.000000707 3 9 -0.000000447 0.000000298 -0.000000158 4 8 -0.000000117 -0.000000158 -0.000000029 5 7 0.000000610 -0.000000310 0.000000454 6 7 0.000000722 -0.000000498 0.000000076 7 7 0.000001315 -0.000000548 0.000000486 8 7 -0.000000177 -0.000000062 -0.000000213 9 7 -0.000000435 -0.000002071 -0.000001190 10 6 0.000000993 -0.000000726 0.000000139 11 6 0.000000891 -0.000000221 0.000000489 12 6 0.000000534 0.000000232 0.000000342 13 6 0.000000013 0.000000338 0.000000147 14 6 -0.000000193 0.000000601 0.000000170 15 6 -0.000000670 0.000000888 -0.000000009 16 6 -0.000000119 0.000000608 0.000000215 17 6 -0.000000121 0.000000273 0.000000122 18 6 -0.000000120 0.000000120 -0.000000039 19 6 -0.000000344 -0.000001713 -0.000000977 20 6 -0.000000174 -0.000000492 -0.000000351 21 6 -0.000000046 -0.000000623 -0.000000267 22 6 -0.000000106 -0.000001064 -0.000000515 23 6 -0.000000256 -0.000001343 -0.000000737 24 6 -0.000000437 -0.000001137 -0.000000750 25 6 -0.000000436 -0.000000716 -0.000000597 26 6 -0.000000102 0.000000565 0.000000156 27 6 -0.000000210 0.000000315 0.000000010 28 6 -0.000000319 0.000000529 0.000000076 29 6 -0.000000115 0.000000894 0.000000300 30 6 0.000000063 0.000001091 0.000000575 31 6 0.000000045 0.000000911 0.000000508 32 1 0.000001025 -0.000001171 0.000000059 33 1 0.000000906 0.000000227 0.000000559 34 1 -0.000000156 -0.000000152 -0.000000142 35 1 -0.000000038 0.000000979 0.000000387 36 1 0.000000013 0.000000294 0.000000142 37 1 0.000000151 -0.000000463 -0.000000107 38 1 0.000000030 -0.000001174 -0.000000496 39 1 -0.000000619 -0.000001343 -0.000000977 40 1 -0.000000512 -0.000000603 -0.000000582 41 1 -0.000000377 0.000000042 -0.000000197 42 1 -0.000000180 0.000001033 0.000000352 43 1 0.000000188 0.000001401 0.000000732 44 1 0.000000650 0.000000498 0.000000589 45 1 0.000000547 0.000000043 0.000000322 46 1 -0.000000819 0.000000543 -0.000000222 47 1 -0.000000811 0.000001069 0.000000010 48 1 -0.000000715 0.000000997 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000042 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= -5.23D-11 DEPred=-1.15D-11 R= 4.55D+00 Trust test= 4.55D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00254 0.00306 0.00398 0.00532 Eigenvalues --- 0.00800 0.00941 0.01191 0.01387 0.01621 Eigenvalues --- 0.01796 0.01905 0.02042 0.02068 0.02080 Eigenvalues --- 0.02129 0.02138 0.02172 0.02180 0.02184 Eigenvalues --- 0.02184 0.02202 0.02208 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02402 Eigenvalues --- 0.02485 0.02502 0.03102 0.04605 0.04634 Eigenvalues --- 0.04873 0.05087 0.05422 0.05539 0.05583 Eigenvalues --- 0.05752 0.05970 0.06568 0.06660 0.07086 Eigenvalues --- 0.07462 0.08518 0.08558 0.09777 0.12612 Eigenvalues --- 0.14926 0.15537 0.15794 0.15892 0.15952 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16021 0.16070 0.16144 0.16876 0.18346 Eigenvalues --- 0.18885 0.19366 0.20621 0.22021 0.22096 Eigenvalues --- 0.22496 0.22910 0.23222 0.23377 0.23869 Eigenvalues --- 0.24162 0.24533 0.24724 0.24921 0.24972 Eigenvalues --- 0.25075 0.25198 0.25799 0.25990 0.27047 Eigenvalues --- 0.27598 0.29103 0.29424 0.29511 0.30979 Eigenvalues --- 0.32147 0.33477 0.34419 0.34482 0.34541 Eigenvalues --- 0.34611 0.34736 0.34814 0.34956 0.35327 Eigenvalues --- 0.35414 0.35459 0.35483 0.35494 0.35508 Eigenvalues --- 0.35679 0.35900 0.35970 0.36387 0.36669 Eigenvalues --- 0.39768 0.40126 0.40894 0.41701 0.42321 Eigenvalues --- 0.42869 0.43985 0.45371 0.45733 0.46588 Eigenvalues --- 0.46775 0.46820 0.47387 0.47534 0.47754 Eigenvalues --- 0.47993 0.48112 0.49111 0.51344 0.52117 Eigenvalues --- 0.52510 0.53694 0.54717 0.56260 0.59245 Eigenvalues --- 0.62840 0.67589 1.25856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.80555262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84111774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 -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 0.000023 0.000004 NO Predicted change in Energy=-9.802771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979603 6.699426 2 9 0 -1.992927 10.817317 2.790001 3 9 0 2.391713 9.344657 -0.041146 4 8 0 1.083764 8.428167 4.480961 5 7 0 1.110818 11.214836 5.090536 6 7 0 2.125979 10.941476 5.938238 7 7 0 2.680519 12.652099 4.565140 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766342 4.199560 11.972100 10 6 0 3.039770 11.828152 5.583331 11 6 0 1.458939 12.232367 4.281674 12 6 0 -0.109653 10.439079 5.114305 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352562 8.344649 4.379815 15 6 0 -1.369933 7.119551 3.456026 16 6 0 -1.475389 7.895776 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981161 4.681608 11.262026 20 6 0 0.123593 6.433526 8.681912 21 6 0 -0.110613 6.362684 10.063656 22 6 0 0.820001 5.786791 10.912807 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265875 5.345487 9.012168 25 6 0 1.325434 5.920788 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974887 28 6 0 1.303361 9.709066 0.659847 29 6 0 0.339644 10.492819 0.044270 30 6 0 -0.778892 10.860404 0.785716 31 6 0 -0.891561 10.436087 2.100025 32 1 0 3.997564 11.885207 6.083319 33 1 0 0.800423 12.633036 3.523717 34 1 0 0.898003 7.980133 5.330228 35 1 0 -2.210838 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020705 6.776027 10.485695 38 1 0 0.630803 5.739474 11.979770 39 1 0 3.190807 4.948460 8.607671 40 1 0 1.513917 5.969647 7.105315 41 1 0 1.961097 8.671641 2.422040 42 1 0 0.462826 10.805708 -0.986430 43 1 0 -1.565317 11.471705 0.356968 44 1 0 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6.346601 9.525983 4.976863 5.927839 18 C 2.543211 6.359076 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241453 7.976193 9.179790 20 C 3.982842 7.642768 9.471578 4.748527 6.060818 21 C 4.699232 8.734582 10.828703 6.071180 7.054586 22 C 6.073791 9.959857 11.624017 6.958095 7.965368 23 C 6.764639 10.225720 11.203593 6.762863 8.012621 24 C 6.297183 9.316313 9.898065 5.606437 7.152805 25 C 4.981852 7.997007 8.961785 4.468581 6.129247 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650422 3.665984 28 C 7.595435 4.078148 1.344878 4.036067 4.683527 29 C 7.844186 3.617350 2.352990 4.949821 5.155659 30 C 6.931968 2.343692 3.610253 4.800010 4.714669 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007336 6.918983 6.822186 4.796761 3.125431 33 H 6.776552 3.411448 5.104301 4.321750 2.136015 34 H 4.098935 4.781197 5.739752 0.978006 3.250545 35 H 2.845901 2.293057 6.231634 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040635 6.851352 37 H 4.423416 8.746482 11.360319 6.573826 7.304393 38 H 6.770045 10.822213 12.672827 7.979121 8.813146 39 H 7.122443 9.754992 9.734841 5.794629 7.480913 40 H 4.926433 7.376977 7.951925 3.621682 5.633279 41 H 6.560960 4.513716 2.589530 2.251255 3.783080 42 H 8.877646 4.504696 2.597853 5.994217 6.125096 43 H 7.374418 2.555528 4.510091 5.769582 5.443744 44 H 4.150524 2.316470 6.159688 3.361969 2.072170 45 H 3.497462 3.846186 6.772744 2.721006 2.044631 46 H 4.208446 4.651658 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572839 3.945900 5.962666 48 H 4.611361 3.467376 4.882057 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446436 0.000000 9 N 9.195200 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976958 0.000000 11 C 2.203530 1.322417 5.676941 11.357497 2.087278 12 C 2.435019 3.603345 3.376482 10.049093 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295836 14 C 4.612205 5.903746 2.477551 10.051256 5.733744 15 C 5.743682 6.945889 3.172146 10.364902 6.792777 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253638 7.379257 1.378673 6.862442 6.561251 19 C 8.261961 10.414768 6.486625 1.163221 9.128204 20 C 5.644370 7.883929 2.462906 5.393103 6.870755 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281668 9.533460 4.877861 3.510317 8.356358 23 C 7.207972 9.424023 5.089848 2.592210 8.192292 24 C 6.386212 8.563560 4.252124 3.510804 7.374333 25 C 5.553136 7.755989 2.871228 4.833461 6.673565 26 C 4.022952 4.382453 4.426895 11.345026 4.658969 27 C 4.396859 4.502874 5.181690 11.508516 4.787258 28 C 5.482421 5.080287 6.531170 12.821388 5.634389 29 C 6.175042 5.529959 7.207921 13.914758 6.305156 30 C 5.915516 5.427867 6.690447 13.789894 6.207723 31 C 4.908446 4.873115 5.365948 12.571722 5.433841 32 H 2.101074 2.151185 6.371509 9.685060 1.081949 33 H 3.232396 2.149346 6.170077 12.300218 3.147146 34 H 3.262997 5.058654 1.906682 8.163000 4.411176 35 H 5.086794 6.131017 3.322074 10.947748 6.144431 36 H 6.909617 8.932974 3.350807 7.717456 8.208696 37 H 6.923290 9.125802 4.073572 5.635903 8.126782 38 H 8.111503 10.342265 5.835941 3.493278 9.153663 39 H 6.646500 8.714844 4.891955 3.494492 7.516622 40 H 5.143517 7.243522 2.525529 5.647320 6.242335 41 H 4.188434 4.577607 4.923455 10.698694 4.595744 42 H 7.122888 6.256777 8.280926 14.915693 7.130764 43 H 6.712480 6.093371 7.452642 14.704488 6.974866 44 H 3.262901 3.954970 4.085793 10.978689 4.118102 45 H 2.525562 4.187328 2.767147 9.223512 3.752844 46 H 5.648033 6.985945 2.990064 9.638146 6.684026 47 H 6.642926 7.932706 3.470417 10.546507 7.753031 48 H 6.086542 6.954891 4.179175 11.326855 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214632 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395020 8.971961 8.927803 8.919858 9.263327 20 C 7.400797 5.369048 5.282675 4.933505 5.478242 21 C 8.387370 6.411947 6.528227 6.146273 6.769011 22 C 9.269607 7.492040 7.594789 7.344567 7.885154 23 C 9.276114 7.683372 7.628822 7.543308 7.934233 24 C 8.393916 6.839675 6.597725 6.598997 6.872927 25 C 7.415358 5.641204 5.342534 5.237033 5.562491 26 C 3.319379 2.518484 1.525002 2.538028 2.997899 27 C 3.752886 3.588086 2.534633 3.622767 3.664267 28 C 4.416886 4.729876 3.809715 4.770086 4.655180 29 C 4.715341 5.090188 4.354571 5.125928 5.093296 30 C 4.371715 4.400236 3.851725 4.424439 4.633989 31 C 3.675739 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601928 4.874270 5.925668 34 H 4.415382 2.666160 1.923663 2.470061 3.065415 35 H 4.905734 2.736072 2.168891 1.093359 2.154217 36 H 8.131719 5.747491 5.876958 4.951734 5.671624 37 H 8.626132 6.565043 6.820630 6.312882 7.046717 38 H 10.104659 8.352794 8.556339 8.275264 8.863508 39 H 8.646902 7.296817 6.938832 7.074678 7.214806 40 H 6.870053 5.155184 4.626926 4.613642 4.791260 41 H 4.048354 3.828856 2.726279 3.862660 3.817574 42 H 5.548019 6.138495 5.438463 6.176490 6.056580 43 H 5.012788 5.081096 4.701141 5.099710 5.346361 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365226 28 C 6.126772 8.529386 7.903098 11.853124 8.744972 29 C 6.579275 8.992576 8.553283 12.906814 9.546381 30 C 5.875479 8.224542 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769959 32 H 6.778147 7.957511 7.075128 8.929946 7.175038 33 H 5.731468 7.623103 7.225669 11.307620 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264707 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268947 9.752243 6.897215 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787646 8.671978 13.627039 9.876253 44 H 3.379673 5.139490 5.008743 9.885173 6.130640 45 H 2.556775 3.927374 3.540338 8.132690 4.485852 46 H 2.766980 4.796040 4.187495 8.573708 5.083853 47 H 2.690400 4.482067 4.395356 9.435930 5.582071 48 H 3.436364 5.706829 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030880 7.922142 6.712027 27 C 8.697886 9.605019 9.358670 8.136331 7.052384 28 C 10.081132 10.988224 10.717048 9.472514 8.413213 29 C 10.846605 11.853377 11.708250 10.518013 9.377274 30 C 10.332291 11.439230 11.457123 10.361439 9.131450 31 C 8.978970 10.109922 10.189648 9.146657 7.884820 32 H 7.951004 8.403068 8.135502 7.371896 6.861243 33 H 9.105938 10.073237 10.138288 9.240077 8.181400 34 H 5.102822 5.998502 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247276 9.039778 8.662337 7.388232 6.405614 42 H 11.923661 12.919325 12.745114 11.534165 10.415428 43 H 11.065173 12.224310 12.324941 11.274799 10.012090 44 H 7.095146 8.253880 8.567170 7.791003 6.554636 45 H 5.426219 6.526797 6.825642 6.107241 4.917452 46 H 6.440598 7.428205 7.307457 6.150575 4.919994 47 H 6.779496 7.936320 8.091868 7.127213 5.814838 48 H 7.831907 8.934948 8.934951 7.822165 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626979 5.615441 6.434933 7.196474 7.206202 33 H 3.175251 3.709730 4.123627 4.110887 3.623963 34 H 3.195828 3.611672 4.996597 5.879346 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106897 36 H 7.302172 8.312334 9.600643 10.033418 9.220824 37 H 8.340670 9.143705 10.514337 11.166398 10.527592 38 H 10.055521 10.629024 12.014601 12.850494 12.390238 39 H 8.144236 8.173381 9.454826 10.592492 10.577928 40 H 5.893130 6.116823 7.454639 8.467370 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996110 4.060386 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007284 4.726372 5.636925 5.956814 5.402239 48 H 2.666387 3.192211 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434914 5.042224 4.992245 0.000000 35 H 2.835494 7.123683 4.774903 3.474304 0.000000 36 H 7.861104 8.762338 8.544102 5.215459 5.207899 37 H 9.150529 8.406406 9.278480 5.631177 6.818200 38 H 11.044687 9.158234 10.911223 7.021991 8.942650 39 H 9.440828 7.425744 9.519098 5.018927 8.084033 40 H 7.126594 6.496679 7.598531 2.751788 5.630509 41 H 3.369662 5.280073 4.272413 3.172682 4.523885 42 H 3.390750 7.977534 4.877963 6.933500 6.066760 43 H 2.136516 7.994231 4.119917 6.556854 4.579254 44 H 2.813414 5.156330 2.673269 3.645021 2.556164 45 H 4.109554 4.603392 3.784968 2.558646 3.023072 46 H 4.246819 7.427317 6.271317 2.645509 3.063039 47 H 4.425964 8.601979 6.839897 3.873591 2.512080 48 H 3.062080 7.887297 5.749820 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207645 8.803808 10.085508 7.323680 5.425293 42 H 11.096166 12.249443 13.921827 11.567022 9.485178 43 H 9.734941 11.177527 13.144236 11.543290 9.235503 44 H 6.030371 7.107139 9.061151 8.306129 6.113395 45 H 4.832734 5.528896 7.345077 6.678415 4.606677 46 H 5.806956 6.876194 8.453102 6.377286 4.041493 47 H 5.372177 6.964974 8.864995 7.545904 5.158565 48 H 6.702978 8.111887 9.923967 8.087159 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996543 4.538943 0.000000 45 H 4.566485 7.202007 6.089948 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896078 6.869821 5.981175 4.904675 4.824805 48 H 3.557381 5.128037 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609348520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000026 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3557 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1413 582. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000068 0.000000773 0.000000320 2 9 0.000000244 0.000001148 0.000000649 3 9 -0.000000497 0.000000323 -0.000000130 4 8 -0.000000145 0.000000041 -0.000000330 5 7 0.000000837 0.000000000 0.000000206 6 7 0.000000853 -0.000000687 0.000000323 7 7 0.000000865 -0.000000532 0.000000209 8 7 -0.000000255 0.000000225 -0.000000002 9 7 -0.000000405 -0.000002076 -0.000001167 10 6 0.000000920 -0.000000929 0.000000246 11 6 0.000000945 -0.000000036 0.000000505 12 6 0.000000533 0.000000079 0.000000364 13 6 0.000000055 0.000000411 0.000000172 14 6 -0.000000209 0.000000656 0.000000212 15 6 -0.000000671 0.000000788 0.000000009 16 6 -0.000000117 0.000000330 0.000000051 17 6 0.000000057 0.000000383 0.000000067 18 6 -0.000000138 -0.000000227 -0.000000049 19 6 -0.000000334 -0.000001758 -0.000000959 20 6 -0.000000195 -0.000000442 -0.000000304 21 6 -0.000000016 -0.000000639 -0.000000367 22 6 -0.000000019 -0.000001040 -0.000000540 23 6 -0.000000378 -0.000001265 -0.000000761 24 6 -0.000000509 -0.000001152 -0.000000816 25 6 -0.000000365 -0.000000756 -0.000000511 26 6 0.000000056 0.000000475 0.000000297 27 6 -0.000000240 0.000000332 0.000000012 28 6 -0.000000301 0.000000508 0.000000096 29 6 -0.000000129 0.000000896 0.000000337 30 6 0.000000081 0.000001098 0.000000501 31 6 0.000000141 0.000000946 0.000000444 32 1 0.000001098 -0.000001164 0.000000091 33 1 0.000000981 0.000000156 0.000000683 34 1 -0.000000225 -0.000000171 -0.000000065 35 1 -0.000000040 0.000000963 0.000000430 36 1 0.000000064 0.000000323 0.000000186 37 1 0.000000145 -0.000000414 -0.000000110 38 1 0.000000055 -0.000001160 -0.000000502 39 1 -0.000000638 -0.000001365 -0.000000951 40 1 -0.000000544 -0.000000635 -0.000000575 41 1 -0.000000339 0.000000019 -0.000000175 42 1 -0.000000180 0.000001025 0.000000376 43 1 0.000000188 0.000001397 0.000000742 44 1 0.000000680 0.000000461 0.000000589 45 1 0.000000557 0.000000088 0.000000374 46 1 -0.000000838 0.000000549 -0.000000234 47 1 -0.000000836 0.000001043 0.000000002 48 1 -0.000000724 0.000001012 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000618 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 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= 1.41D-11 DEPred=-9.80D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00181 0.00263 0.00304 0.00399 0.00512 Eigenvalues --- 0.00801 0.00944 0.01213 0.01374 0.01623 Eigenvalues --- 0.01796 0.01909 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02173 0.02180 0.02182 Eigenvalues --- 0.02185 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02402 Eigenvalues --- 0.02485 0.02501 0.03112 0.04609 0.04634 Eigenvalues --- 0.04906 0.05095 0.05417 0.05540 0.05583 Eigenvalues --- 0.05752 0.05983 0.06556 0.06665 0.07085 Eigenvalues --- 0.07458 0.08502 0.08559 0.09790 0.12606 Eigenvalues --- 0.14911 0.15539 0.15800 0.15896 0.15954 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16021 0.16073 0.16142 0.16868 0.18407 Eigenvalues --- 0.18885 0.19351 0.20661 0.22025 0.22117 Eigenvalues --- 0.22520 0.22911 0.23210 0.23369 0.23857 Eigenvalues --- 0.24143 0.24573 0.24725 0.24919 0.24969 Eigenvalues --- 0.25076 0.25181 0.25797 0.25993 0.27083 Eigenvalues --- 0.27575 0.29066 0.29425 0.29542 0.30974 Eigenvalues --- 0.32159 0.33469 0.34436 0.34485 0.34540 Eigenvalues --- 0.34625 0.34734 0.34815 0.34963 0.35327 Eigenvalues --- 0.35414 0.35459 0.35483 0.35495 0.35507 Eigenvalues --- 0.35681 0.35892 0.35970 0.36393 0.36669 Eigenvalues --- 0.39769 0.40136 0.40899 0.41701 0.42325 Eigenvalues --- 0.42878 0.44022 0.45368 0.45730 0.46584 Eigenvalues --- 0.46795 0.46820 0.47406 0.47532 0.47756 Eigenvalues --- 0.47995 0.48127 0.49129 0.51385 0.52146 Eigenvalues --- 0.52423 0.53681 0.54679 0.56212 0.59260 Eigenvalues --- 0.62815 0.67608 1.25857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.97192416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80949224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 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0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.333346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979602 6.699425 2 9 0 -1.992927 10.817313 2.790000 3 9 0 2.391726 9.344669 -0.041138 4 8 0 1.083765 8.428162 4.480960 5 7 0 1.110811 11.214838 5.090536 6 7 0 2.125985 10.941474 5.938222 7 7 0 2.680494 12.652121 4.565140 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766336 4.199554 11.972102 10 6 0 3.039764 11.828163 5.583316 11 6 0 1.458913 12.232382 4.281684 12 6 0 -0.109654 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182763 14 6 0 -1.352561 8.344643 4.379812 15 6 0 -1.369928 7.119546 3.456021 16 6 0 -1.475389 7.895769 5.810365 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981157 4.681602 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110598 6.362716 10.063659 22 6 0 0.820016 5.786823 10.912812 23 6 0 2.016296 5.273467 10.389819 24 6 0 2.265858 5.345448 9.012164 25 6 0 1.325418 5.920751 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974892 28 6 0 1.303370 9.709074 0.659853 29 6 0 0.339653 10.492826 0.044275 30 6 0 -0.778886 10.860407 0.785719 31 6 0 -0.891557 10.436087 2.100026 32 1 0 3.997565 11.885220 6.083292 33 1 0 0.800384 12.633057 3.523741 34 1 0 0.898005 7.980127 5.330226 35 1 0 -2.210837 8.979662 4.144130 36 1 0 -2.733849 7.070068 8.960988 37 1 0 -1.020676 6.776089 10.485700 38 1 0 0.630830 5.739533 11.979777 39 1 0 3.190776 4.948394 8.607665 40 1 0 1.513888 5.969583 7.105306 41 1 0 1.961104 8.671646 2.422045 42 1 0 0.462838 10.805718 -0.986424 43 1 0 -1.565311 11.471708 0.356970 44 1 0 -0.941794 11.087778 4.836467 45 1 0 -0.251478 10.115229 6.146731 46 1 0 -0.490345 6.497007 3.635661 47 1 0 -2.265412 6.519778 3.637630 48 1 0 -1.371615 7.427554 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246578 4.795843 0.000000 5 N 5.447153 3.883772 5.610022 2.852696 0.000000 6 N 5.939293 5.185764 6.194606 3.086514 1.350509 7 N 7.633132 5.325270 5.678064 4.516465 2.192197 8 N 2.556047 5.270918 7.405866 2.760247 4.385324 9 N 9.349189 12.699403 13.140765 9.010800 10.179487 10 C 7.219429 5.844006 6.182408 4.074448 2.083232 11 C 6.595978 4.017803 5.281648 3.827863 1.345665 12 C 4.088687 3.015328 5.833803 2.422630 1.446345 13 C 4.036800 2.886204 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597440 2.963712 5.059360 16 C 1.737195 4.233896 7.161980 2.932580 4.268818 17 C 1.714619 6.346599 9.525983 4.976861 5.927834 18 C 2.543212 6.359075 8.775228 4.071884 5.348033 19 C 8.188816 11.582906 12.241453 7.976195 9.179796 20 C 3.982842 7.642767 9.471577 4.748526 6.060820 21 C 4.699232 8.734570 10.828692 6.071169 7.054564 22 C 6.073791 9.959847 11.624007 6.958085 7.965350 23 C 6.764638 10.225720 11.203592 6.762863 8.012626 24 C 6.297181 9.316323 9.898075 5.606450 7.152834 25 C 4.981851 7.997018 8.961795 4.468596 6.129278 26 C 5.268035 2.374853 3.627100 2.359878 3.018027 27 C 6.424979 3.624343 2.348518 2.650420 3.665978 28 C 7.595435 4.078148 1.344877 4.036065 4.683520 29 C 7.844186 3.617350 2.352990 4.949819 5.155651 30 C 6.931967 2.343692 3.610253 4.800009 4.714661 31 C 5.611592 1.354404 4.068872 3.688157 3.682266 32 H 8.007344 6.918973 6.822152 4.796763 3.125431 33 H 6.776532 3.411435 5.104333 4.321772 2.136015 34 H 4.098935 4.781199 5.739749 0.978006 3.250552 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605828 6.040633 6.851345 37 H 4.423416 8.746460 11.360299 6.573805 7.304349 38 H 6.770046 10.822198 12.672812 7.979106 8.813114 39 H 7.122442 9.755010 9.734860 5.794651 7.480960 40 H 4.926430 7.376998 7.951947 3.621714 5.633335 41 H 6.560960 4.513716 2.589530 2.251252 3.783076 42 H 8.877646 4.504696 2.597853 5.994215 6.125087 43 H 7.374417 2.555528 4.510091 5.769581 5.443736 44 H 4.150506 2.316476 6.159692 3.361969 2.072169 45 H 3.497458 3.846194 6.772740 2.721003 2.044632 46 H 4.208451 4.651659 5.471230 2.630915 5.190211 47 H 3.463491 4.388796 6.572843 3.945899 5.962667 48 H 4.611365 3.467377 4.882061 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446446 0.000000 9 N 9.195213 11.291060 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976982 0.000000 11 C 2.203530 1.322417 5.676947 11.357511 2.087278 12 C 2.435019 3.603345 3.376478 10.049089 3.473956 13 C 3.297845 4.422840 2.970391 10.011489 4.295834 14 C 4.612207 5.903748 2.477550 10.051256 5.733747 15 C 5.743680 6.945894 3.172146 10.364902 6.792779 16 C 4.718322 6.437766 1.305080 8.894082 5.991818 17 C 6.039420 8.044843 2.306741 7.760518 7.355084 18 C 5.253648 7.379262 1.378673 6.862442 6.561262 19 C 8.261975 10.414791 6.486625 1.163221 9.128227 20 C 5.644380 7.883939 2.462906 5.393102 6.870770 21 C 6.556413 8.807980 3.732664 4.832395 7.737529 22 C 7.281657 9.533448 4.877859 3.510317 8.356351 23 C 7.207985 9.424042 5.089848 2.592210 8.192313 24 C 6.386250 8.563610 4.252127 3.510804 7.374383 25 C 5.553176 7.756036 2.871231 4.833460 6.673614 26 C 4.022938 4.382450 4.426895 11.345026 4.658957 27 C 4.396838 4.502874 5.181690 11.508516 4.787241 28 C 5.482397 5.080281 6.531170 12.821388 5.634366 29 C 6.175020 5.529946 7.207921 13.914758 6.305132 30 C 5.915499 5.427851 6.690447 13.789894 6.207703 31 C 4.908433 4.873103 5.365948 12.571722 5.433826 32 H 2.101074 2.151185 6.371525 9.685092 1.081949 33 H 3.232397 2.149346 6.170080 12.300230 3.147146 34 H 3.263000 5.058671 1.906682 8.163000 4.411187 35 H 5.086796 6.131013 3.322073 10.947747 6.144430 36 H 6.909623 8.932967 3.350806 7.717452 8.208699 37 H 6.923255 9.125757 4.073566 5.635903 8.126746 38 H 8.111478 10.342236 5.835938 3.493278 9.153638 39 H 6.646557 8.714919 4.891960 3.494491 7.516696 40 H 5.143583 7.243598 2.525537 5.647320 6.242412 41 H 4.188413 4.577615 4.923455 10.698694 4.595730 42 H 7.122865 6.256761 8.280926 14.915693 7.130738 43 H 6.712465 6.093351 7.452642 14.704488 6.974845 44 H 3.262903 3.954966 4.085784 10.978680 4.118101 45 H 2.525567 4.187327 2.767143 9.223502 3.752846 46 H 5.648031 6.985956 2.990064 9.638147 6.684030 47 H 6.642927 7.932709 3.470417 10.546509 7.753034 48 H 6.086536 6.954893 4.179175 11.326856 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681404 4.387820 4.270031 3.670743 4.346645 19 C 10.395033 8.971956 8.927802 8.919858 9.263328 20 C 7.400800 5.369041 5.282672 4.933504 5.478244 21 C 8.387346 6.411921 6.528213 6.146269 6.769016 22 C 9.269589 7.492018 7.594778 7.344564 7.885159 23 C 9.276124 7.683367 7.628820 7.543308 7.934234 24 C 8.393954 6.839687 6.597735 6.599001 6.872924 25 C 7.415395 5.641219 5.342546 5.237037 5.562487 26 C 3.319383 2.518484 1.525002 2.538029 2.997902 27 C 3.752896 3.588085 2.534632 3.622768 3.664270 28 C 4.416892 4.729875 3.809715 4.770088 4.655184 29 C 4.715340 5.090188 4.354571 5.125930 5.093299 30 C 4.371708 4.400238 3.851725 4.424440 4.633992 31 C 3.675734 3.114047 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601938 4.874271 5.925676 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747479 5.876954 4.951734 5.671630 37 H 8.626083 6.565001 6.820606 6.312874 7.046724 38 H 10.104625 8.352761 8.556322 8.275259 8.863514 39 H 8.646962 7.296842 6.938851 7.074684 7.214801 40 H 6.870118 5.155219 4.626952 4.613649 4.791252 41 H 4.048369 3.828853 2.726278 3.862661 3.817577 42 H 5.548017 6.138496 5.438463 6.176491 6.056584 43 H 5.012777 5.081098 4.701141 5.099711 5.346364 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091920 4.227435 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545501 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519083 7.365224 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224541 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616151 11.491487 7.769958 32 H 6.778158 7.957522 7.075144 8.929977 7.175059 33 H 5.731465 7.623085 7.225664 11.307629 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035313 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752243 6.897213 42 H 7.643354 10.059201 9.629523 13.923767 10.616396 43 H 6.521882 8.787644 8.671977 13.627039 9.876252 44 H 3.379664 5.139471 5.008729 9.885164 6.130627 45 H 2.556776 3.927365 3.540329 8.132680 4.485841 46 H 2.766980 4.796045 4.187498 8.573709 5.083856 47 H 2.690401 4.482075 4.395359 9.435931 5.582074 48 H 3.436364 5.706833 5.403155 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030880 7.922152 6.712039 27 C 8.697874 9.605008 9.358669 8.136341 7.052396 28 C 10.081120 10.988214 10.717047 9.472524 8.413223 29 C 10.846593 11.853366 11.708249 10.518022 9.377284 30 C 10.332279 11.439219 11.457123 10.361449 9.131460 31 C 8.978958 10.109912 10.189647 9.146667 7.884831 32 H 7.950998 8.403066 8.135531 7.371954 6.861299 33 H 9.105910 10.073216 10.138295 9.240110 8.181433 34 H 5.102811 5.998494 5.846029 4.729611 3.535346 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247264 9.039768 8.662336 7.388243 6.405626 42 H 11.923650 12.919314 12.745114 11.534175 10.415438 43 H 11.065161 12.224299 12.324940 11.274808 10.012100 44 H 7.095114 8.253852 8.567160 7.791010 6.554644 45 H 5.426189 6.526770 6.825632 6.107249 4.917464 46 H 6.440606 7.428212 7.307458 6.150572 4.919989 47 H 6.779508 7.936331 8.091870 7.127206 5.814830 48 H 7.831911 8.934952 8.934952 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615418 6.434903 7.196443 7.206178 33 H 3.175266 3.709757 4.123654 4.110905 3.623968 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340648 9.143684 10.514317 11.166377 10.527570 38 H 10.055504 10.629007 12.014585 12.850478 12.390221 39 H 8.144255 8.173401 9.454845 10.592510 10.577946 40 H 5.893154 6.116847 7.454661 8.467391 8.313492 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996116 4.060393 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192215 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042234 4.992261 0.000000 35 H 2.835495 7.123683 4.774896 3.474304 0.000000 36 H 7.861101 8.762349 8.544080 5.215458 5.207898 37 H 9.150507 8.406376 9.278427 5.631159 6.818190 38 H 11.044671 9.158215 10.911186 7.021978 8.942643 39 H 9.440846 7.425828 9.519155 5.018945 8.084039 40 H 7.126615 6.496762 7.598590 2.751819 5.630516 41 H 3.369662 5.280052 4.272444 3.172679 4.523886 42 H 3.390750 7.977499 4.877980 6.933498 6.066762 43 H 2.136516 7.994206 4.119913 6.556854 4.579256 44 H 2.813420 5.156331 2.673260 3.645018 2.556160 45 H 4.109558 4.603396 3.784964 2.558642 3.023079 46 H 4.246821 7.427319 6.271333 2.645508 3.063039 47 H 4.425966 8.601982 6.839901 3.873590 2.512080 48 H 3.062082 7.887292 5.749830 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959151 2.472218 0.000000 41 H 8.207643 8.803787 10.085492 7.323700 5.425318 42 H 11.096165 12.249422 13.921811 11.567041 9.485199 43 H 9.734939 11.177506 13.144220 11.543308 9.235523 44 H 6.030351 7.107090 9.061112 8.306149 6.113422 45 H 4.832723 5.528849 7.345040 6.678435 4.606708 46 H 5.806962 6.876203 8.453111 6.377278 4.041481 47 H 5.372186 6.964992 8.865011 7.545891 5.158546 48 H 6.702983 8.111892 9.923971 8.087155 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538950 0.000000 45 H 4.566479 7.202008 6.089953 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896082 6.869825 5.981177 4.904671 4.824809 48 H 3.557385 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608854506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000025 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000064 0.000000725 0.000000398 2 9 0.000000401 0.000001084 0.000000705 3 9 -0.000000449 0.000000299 -0.000000156 4 8 -0.000000125 -0.000000151 -0.000000018 5 7 0.000000623 -0.000000296 0.000000449 6 7 0.000000724 -0.000000510 0.000000081 7 7 0.000001297 -0.000000544 0.000000479 8 7 -0.000000178 -0.000000047 -0.000000190 9 7 -0.000000429 -0.000002075 -0.000001184 10 6 0.000000990 -0.000000732 0.000000142 11 6 0.000000894 -0.000000216 0.000000481 12 6 0.000000531 0.000000225 0.000000347 13 6 0.000000016 0.000000332 0.000000150 14 6 -0.000000189 0.000000614 0.000000176 15 6 -0.000000673 0.000000880 -0.000000011 16 6 -0.000000126 0.000000591 0.000000204 17 6 -0.000000105 0.000000273 0.000000123 18 6 -0.000000122 0.000000099 -0.000000047 19 6 -0.000000346 -0.000001715 -0.000000977 20 6 -0.000000176 -0.000000488 -0.000000347 21 6 -0.000000044 -0.000000624 -0.000000272 22 6 -0.000000111 -0.000001058 -0.000000512 23 6 -0.000000259 -0.000001340 -0.000000742 24 6 -0.000000438 -0.000001139 -0.000000758 25 6 -0.000000434 -0.000000717 -0.000000594 26 6 -0.000000095 0.000000563 0.000000156 27 6 -0.000000210 0.000000317 0.000000008 28 6 -0.000000314 0.000000526 0.000000077 29 6 -0.000000118 0.000000894 0.000000299 30 6 0.000000062 0.000001093 0.000000572 31 6 0.000000049 0.000000913 0.000000508 32 1 0.000001028 -0.000001171 0.000000061 33 1 0.000000910 0.000000224 0.000000564 34 1 -0.000000159 -0.000000142 -0.000000157 35 1 -0.000000037 0.000000978 0.000000388 36 1 0.000000015 0.000000297 0.000000144 37 1 0.000000152 -0.000000461 -0.000000108 38 1 0.000000032 -0.000001173 -0.000000496 39 1 -0.000000620 -0.000001344 -0.000000976 40 1 -0.000000513 -0.000000605 -0.000000580 41 1 -0.000000378 0.000000043 -0.000000198 42 1 -0.000000180 0.000001034 0.000000351 43 1 0.000000188 0.000001401 0.000000732 44 1 0.000000652 0.000000495 0.000000589 45 1 0.000000547 0.000000043 0.000000322 46 1 -0.000000820 0.000000543 -0.000000222 47 1 -0.000000812 0.000001067 0.000000010 48 1 -0.000000716 0.000000996 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000039 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= 2.86D-11 DEPred=-9.33D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00184 0.00254 0.00306 0.00399 0.00528 Eigenvalues --- 0.00800 0.00941 0.01192 0.01389 0.01622 Eigenvalues --- 0.01796 0.01907 0.02042 0.02068 0.02080 Eigenvalues --- 0.02129 0.02138 0.02172 0.02179 0.02183 Eigenvalues --- 0.02185 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02295 0.02401 Eigenvalues --- 0.02485 0.02502 0.03104 0.04608 0.04633 Eigenvalues --- 0.04876 0.05089 0.05422 0.05539 0.05582 Eigenvalues --- 0.05755 0.05972 0.06573 0.06668 0.07086 Eigenvalues --- 0.07458 0.08522 0.08561 0.09783 0.12607 Eigenvalues --- 0.14923 0.15539 0.15796 0.15887 0.15952 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16021 0.16074 0.16145 0.16874 0.18348 Eigenvalues --- 0.18881 0.19350 0.20622 0.22020 0.22099 Eigenvalues --- 0.22483 0.22912 0.23201 0.23376 0.23866 Eigenvalues --- 0.24148 0.24553 0.24728 0.24915 0.24970 Eigenvalues --- 0.25075 0.25183 0.25799 0.25994 0.27025 Eigenvalues --- 0.27566 0.29113 0.29430 0.29517 0.31000 Eigenvalues --- 0.32174 0.33473 0.34422 0.34484 0.34539 Eigenvalues --- 0.34609 0.34732 0.34814 0.34992 0.35327 Eigenvalues --- 0.35414 0.35460 0.35481 0.35494 0.35510 Eigenvalues --- 0.35680 0.35906 0.35970 0.36385 0.36670 Eigenvalues --- 0.39769 0.40141 0.40884 0.41703 0.42322 Eigenvalues --- 0.42870 0.43990 0.45371 0.45738 0.46588 Eigenvalues --- 0.46774 0.46817 0.47397 0.47536 0.47761 Eigenvalues --- 0.47993 0.48150 0.49129 0.51329 0.52104 Eigenvalues --- 0.52432 0.53670 0.54633 0.56195 0.59247 Eigenvalues --- 0.62863 0.67570 1.25849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.30480025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83916051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13220 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.993229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979603 6.699426 2 9 0 -1.992927 10.817317 2.790001 3 9 0 2.391714 9.344658 -0.041146 4 8 0 1.083764 8.428166 4.480961 5 7 0 1.110818 11.214836 5.090537 6 7 0 2.125979 10.941475 5.938237 7 7 0 2.680518 12.652100 4.565140 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766341 4.199560 11.972100 10 6 0 3.039770 11.828152 5.583331 11 6 0 1.458937 12.232367 4.281675 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352562 8.344649 4.379815 15 6 0 -1.369933 7.119551 3.456025 16 6 0 -1.475389 7.895776 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772209 19 6 0 2.981161 4.681608 11.262026 20 6 0 0.123593 6.433525 8.681912 21 6 0 -0.110612 6.362686 10.063656 22 6 0 0.820002 5.786793 10.912808 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265875 5.345485 9.012168 25 6 0 1.325434 5.920786 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974887 28 6 0 1.303362 9.709066 0.659847 29 6 0 0.339644 10.492820 0.044270 30 6 0 -0.778892 10.860404 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885207 6.083317 33 1 0 0.800421 12.633037 3.523718 34 1 0 0.898003 7.980133 5.330228 35 1 0 -2.210838 8.979669 4.144133 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020704 6.776030 10.485695 38 1 0 0.630804 5.739477 11.979770 39 1 0 3.190805 4.948457 8.607671 40 1 0 1.513915 5.969643 7.105314 41 1 0 1.961098 8.671641 2.422040 42 1 0 0.462826 10.805708 -0.986430 43 1 0 -1.565317 11.471706 0.356968 44 1 0 -0.941789 11.087790 4.836457 45 1 0 -0.251484 10.115239 6.146727 46 1 0 -0.490350 6.497012 3.635665 47 1 0 -2.265417 6.519785 3.637637 48 1 0 -1.371621 7.427557 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795846 0.000000 5 N 5.447158 3.883777 5.610029 2.852690 0.000000 6 N 5.939288 5.185769 6.194631 3.086517 1.350509 7 N 7.633138 5.325283 5.678067 4.516450 2.192197 8 N 2.556046 5.270917 7.405866 2.760246 4.385319 9 N 9.349189 12.699403 13.140765 9.010799 10.179480 10 C 7.219427 5.844016 6.182431 4.074443 2.083233 11 C 6.595989 4.017814 5.281639 3.827847 1.345665 12 C 4.088695 3.015324 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268815 17 C 1.714619 6.346601 9.525983 4.976863 5.927839 18 C 2.543211 6.359076 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241453 7.976194 9.179790 20 C 3.982842 7.642768 9.471578 4.748527 6.060818 21 C 4.699232 8.734581 10.828703 6.071180 7.054585 22 C 6.073791 9.959856 11.624017 6.958094 7.965367 23 C 6.764639 10.225720 11.203593 6.762863 8.012621 24 C 6.297182 9.316314 9.898066 5.606438 7.152806 25 C 4.981852 7.997008 8.961786 4.468582 6.129249 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650422 3.665983 28 C 7.595435 4.078148 1.344878 4.036067 4.683527 29 C 7.844186 3.617350 2.352990 4.949821 5.155659 30 C 6.931968 2.343692 3.610253 4.800010 4.714669 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918983 6.822184 4.796761 3.125431 33 H 6.776551 3.411448 5.104303 4.321751 2.136015 34 H 4.098935 4.781197 5.739752 0.978006 3.250546 35 H 2.845900 2.293057 6.231634 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040635 6.851352 37 H 4.423416 8.746481 11.360318 6.573825 7.304390 38 H 6.770045 10.822212 12.672827 7.979120 8.813144 39 H 7.122443 9.754993 9.734842 5.794630 7.480915 40 H 4.926432 7.376978 7.951927 3.621684 5.633282 41 H 6.560960 4.513716 2.589530 2.251255 3.783079 42 H 8.877646 4.504696 2.597853 5.994217 6.125096 43 H 7.374418 2.555528 4.510091 5.769582 5.443744 44 H 4.150523 2.316470 6.159688 3.361969 2.072170 45 H 3.497462 3.846186 6.772743 2.721006 2.044631 46 H 4.208446 4.651658 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572839 3.945900 5.962666 48 H 4.611361 3.467376 4.882057 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195201 11.291036 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976959 0.000000 11 C 2.203530 1.322417 5.676942 11.357497 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295835 14 C 4.612205 5.903746 2.477551 10.051256 5.733744 15 C 5.743682 6.945889 3.172146 10.364902 6.792778 16 C 4.718314 6.437762 1.305080 8.894082 5.991810 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261962 10.414769 6.486625 1.163221 9.128205 20 C 5.644370 7.883929 2.462906 5.393103 6.870756 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281667 9.533459 4.877861 3.510317 8.356358 23 C 7.207973 9.424023 5.089848 2.592210 8.192292 24 C 6.386214 8.563563 4.252124 3.510804 7.374335 25 C 5.553138 7.755991 2.871228 4.833461 6.673567 26 C 4.022951 4.382453 4.426895 11.345026 4.658968 27 C 4.396857 4.502874 5.181690 11.508517 4.787257 28 C 5.482420 5.080287 6.531170 12.821388 5.634388 29 C 6.175040 5.529958 7.207921 13.914758 6.305155 30 C 5.915515 5.427866 6.690447 13.789894 6.207722 31 C 4.908445 4.873115 5.365948 12.571722 5.433840 32 H 2.101074 2.151185 6.371510 9.685061 1.081949 33 H 3.232396 2.149346 6.170077 12.300219 3.147146 34 H 3.262997 5.058655 1.906682 8.163000 4.411176 35 H 5.086794 6.131016 3.322074 10.947748 6.144431 36 H 6.909618 8.932973 3.350806 7.717455 8.208696 37 H 6.923288 9.125799 4.073572 5.635903 8.126780 38 H 8.111501 10.342264 5.835941 3.493278 9.153661 39 H 6.646503 8.714847 4.891956 3.494492 7.516625 40 H 5.143520 7.243526 2.525530 5.647320 6.242339 41 H 4.188433 4.577608 4.923455 10.698694 4.595743 42 H 7.122887 6.256776 8.280926 14.915693 7.130763 43 H 6.712479 6.093370 7.452642 14.704488 6.974865 44 H 3.262901 3.954970 4.085792 10.978688 4.118102 45 H 2.525562 4.187328 2.767147 9.223511 3.752844 46 H 5.648033 6.985946 2.990064 9.638147 6.684027 47 H 6.642926 7.932706 3.470417 10.546508 7.753031 48 H 6.086542 6.954891 4.179175 11.326855 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395020 8.971960 8.927803 8.919858 9.263327 20 C 7.400797 5.369048 5.282675 4.933505 5.478242 21 C 8.387369 6.411946 6.528226 6.146273 6.769011 22 C 9.269606 7.492039 7.594788 7.344567 7.885154 23 C 9.276114 7.683372 7.628822 7.543308 7.934233 24 C 8.393918 6.839675 6.597725 6.598998 6.872927 25 C 7.415360 5.641204 5.342535 5.237033 5.562491 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752887 3.588086 2.534633 3.622767 3.664267 28 C 4.416886 4.729876 3.809715 4.770086 4.655180 29 C 4.715341 5.090188 4.354571 5.125929 5.093296 30 C 4.371714 4.400236 3.851725 4.424439 4.633989 31 C 3.675739 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415383 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876958 4.951734 5.671624 37 H 8.626129 6.565041 6.820629 6.312882 7.046717 38 H 10.104657 8.352792 8.556338 8.275264 8.863508 39 H 8.646905 7.296818 6.938833 7.074679 7.214806 40 H 6.870056 5.155186 4.626928 4.613642 4.791260 41 H 4.048355 3.828856 2.726279 3.862661 3.817574 42 H 5.548019 6.138495 5.438463 6.176490 6.056581 43 H 5.012788 5.081096 4.701141 5.099710 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365226 28 C 6.126772 8.529386 7.903098 11.853124 8.744972 29 C 6.579275 8.992576 8.553283 12.906814 9.546381 30 C 5.875479 8.224542 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769959 32 H 6.778148 7.957512 7.075128 8.929947 7.175039 33 H 5.731468 7.623102 7.225669 11.307620 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035317 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268947 9.752243 6.897215 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787646 8.671978 13.627039 9.876253 44 H 3.379672 5.139489 5.008742 9.885173 6.130639 45 H 2.556775 3.927374 3.540338 8.132689 4.485851 46 H 2.766980 4.796040 4.187495 8.573708 5.083854 47 H 2.690401 4.482068 4.395356 9.435930 5.582071 48 H 3.436364 5.706829 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077187 9.030880 7.922142 6.712028 27 C 8.697885 9.605018 9.358670 8.136332 7.052385 28 C 10.081131 10.988224 10.717048 9.472515 8.413213 29 C 10.846604 11.853376 11.708250 10.518013 9.377274 30 C 10.332290 11.439229 11.457123 10.361440 9.131450 31 C 8.978970 10.109922 10.189648 9.146658 7.884821 32 H 7.951004 8.403067 8.135503 7.371898 6.861246 33 H 9.105936 10.073236 10.138288 9.240078 8.181402 34 H 5.102821 5.998502 5.846029 4.729601 3.535333 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247275 9.039778 8.662337 7.388233 6.405615 42 H 11.923660 12.919324 12.745114 11.534166 10.415429 43 H 11.065172 12.224309 12.324941 11.274799 10.012091 44 H 7.095144 8.253878 8.567170 7.791003 6.554636 45 H 5.426218 6.526795 6.825641 6.107242 4.917453 46 H 6.440599 7.428206 7.307457 6.150575 4.919994 47 H 6.779497 7.936321 8.091868 7.127213 5.814838 48 H 7.831908 8.934949 8.934952 7.822166 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626979 5.615440 6.434932 7.196472 7.206201 33 H 3.175252 3.709731 4.123628 4.110888 3.623963 34 H 3.195828 3.611672 4.996597 5.879346 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106897 36 H 7.302172 8.312334 9.600643 10.033418 9.220824 37 H 8.340669 9.143704 10.514336 11.166397 10.527591 38 H 10.055520 10.629023 12.014600 12.850494 12.390237 39 H 8.144237 8.173382 9.454827 10.592493 10.577929 40 H 5.893132 6.116824 7.454640 8.467371 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438185 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007284 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434914 5.042225 4.992246 0.000000 35 H 2.835494 7.123683 4.774903 3.474304 0.000000 36 H 7.861104 8.762339 8.544101 5.215459 5.207899 37 H 9.150528 8.406405 9.278478 5.631176 6.818200 38 H 11.044687 9.158233 10.911221 7.021990 8.942649 39 H 9.440829 7.425748 9.519101 5.018928 8.084033 40 H 7.126595 6.496683 7.598534 2.751790 5.630509 41 H 3.369662 5.280072 4.272414 3.172682 4.523885 42 H 3.390750 7.977532 4.877964 6.933500 6.066760 43 H 2.136516 7.994230 4.119917 6.556854 4.579254 44 H 2.813414 5.156331 2.673269 3.645020 2.556164 45 H 4.109554 4.603393 3.784968 2.558646 3.023073 46 H 4.246819 7.427317 6.271318 2.645509 3.063039 47 H 4.425964 8.601979 6.839897 3.873591 2.512080 48 H 3.062080 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207645 8.803807 10.085508 7.323681 5.425294 42 H 11.096166 12.249442 13.921826 11.567023 9.485180 43 H 9.734941 11.177526 13.144235 11.543291 9.235504 44 H 6.030370 7.107136 9.061148 8.306130 6.113396 45 H 4.832733 5.528893 7.345074 6.678416 4.606678 46 H 5.806956 6.876194 8.453102 6.377286 4.041493 47 H 5.372177 6.964975 8.864996 7.545904 5.158565 48 H 6.702978 8.111887 9.923967 8.087159 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996543 4.538943 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869822 5.981175 4.904675 4.824805 48 H 3.557382 5.128037 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609324339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000024 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2077 1018. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000030 0.000000765 0.000000329 2 9 0.000000257 0.000001142 0.000000649 3 9 -0.000000494 0.000000322 -0.000000129 4 8 -0.000000132 0.000000023 -0.000000311 5 7 0.000000773 -0.000000065 0.000000234 6 7 0.000000861 -0.000000686 0.000000308 7 7 0.000000936 -0.000000576 0.000000311 8 7 -0.000000222 0.000000211 -0.000000069 9 7 -0.000000368 -0.000002098 -0.000001133 10 6 0.000000946 -0.000000839 0.000000169 11 6 0.000000958 -0.000000018 0.000000491 12 6 0.000000516 0.000000105 0.000000357 13 6 0.000000041 0.000000392 0.000000172 14 6 -0.000000214 0.000000648 0.000000215 15 6 -0.000000670 0.000000797 0.000000015 16 6 -0.000000145 0.000000356 0.000000048 17 6 -0.000000002 0.000000386 0.000000075 18 6 -0.000000164 -0.000000198 -0.000000028 19 6 -0.000000572 -0.000001613 -0.000001173 20 6 -0.000000180 -0.000000452 -0.000000304 21 6 -0.000000018 -0.000000643 -0.000000294 22 6 0.000000123 -0.000001105 -0.000000584 23 6 -0.000000276 -0.000001326 -0.000000679 24 6 -0.000000517 -0.000001173 -0.000000642 25 6 -0.000000318 -0.000000779 -0.000000529 26 6 0.000000044 0.000000487 0.000000284 27 6 -0.000000232 0.000000328 0.000000009 28 6 -0.000000305 0.000000514 0.000000091 29 6 -0.000000131 0.000000896 0.000000343 30 6 0.000000087 0.000001093 0.000000505 31 6 0.000000124 0.000000950 0.000000448 32 1 0.000001072 -0.000001176 0.000000080 33 1 0.000000958 0.000000166 0.000000667 34 1 -0.000000217 -0.000000171 -0.000000075 35 1 -0.000000038 0.000000962 0.000000429 36 1 0.000000066 0.000000322 0.000000183 37 1 0.000000141 -0.000000399 -0.000000114 38 1 0.000000043 -0.000001138 -0.000000526 39 1 -0.000000669 -0.000001361 -0.000000968 40 1 -0.000000554 -0.000000638 -0.000000593 41 1 -0.000000338 0.000000018 -0.000000173 42 1 -0.000000179 0.000001025 0.000000376 43 1 0.000000189 0.000001397 0.000000742 44 1 0.000000682 0.000000459 0.000000590 45 1 0.000000558 0.000000081 0.000000382 46 1 -0.000000837 0.000000548 -0.000000234 47 1 -0.000000831 0.000001048 0.000000002 48 1 -0.000000723 0.000001012 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000052 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= -5.46D-12 DEPred=-7.99D-12 R= 6.83D-01 Trust test= 6.83D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00181 0.00269 0.00303 0.00401 0.00499 Eigenvalues --- 0.00803 0.00946 0.01218 0.01376 0.01623 Eigenvalues --- 0.01796 0.01910 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02172 0.02180 0.02182 Eigenvalues --- 0.02185 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02402 Eigenvalues --- 0.02484 0.02502 0.03115 0.04610 0.04633 Eigenvalues --- 0.04919 0.05096 0.05415 0.05540 0.05583 Eigenvalues --- 0.05742 0.05993 0.06568 0.06672 0.07082 Eigenvalues --- 0.07452 0.08503 0.08562 0.09797 0.12598 Eigenvalues --- 0.14901 0.15540 0.15800 0.15885 0.15954 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16076 0.16142 0.16865 0.18432 Eigenvalues --- 0.18867 0.19333 0.20648 0.22027 0.22127 Eigenvalues --- 0.22538 0.22912 0.23189 0.23368 0.23856 Eigenvalues --- 0.24131 0.24585 0.24730 0.24910 0.24969 Eigenvalues --- 0.25075 0.25170 0.25796 0.25995 0.27047 Eigenvalues --- 0.27546 0.29073 0.29430 0.29547 0.30994 Eigenvalues --- 0.32182 0.33466 0.34435 0.34486 0.34539 Eigenvalues --- 0.34623 0.34728 0.34814 0.34991 0.35328 Eigenvalues --- 0.35414 0.35460 0.35479 0.35495 0.35509 Eigenvalues --- 0.35682 0.35900 0.35970 0.36393 0.36665 Eigenvalues --- 0.39770 0.40155 0.40811 0.41705 0.42330 Eigenvalues --- 0.42877 0.44030 0.45366 0.45800 0.46592 Eigenvalues --- 0.46786 0.46814 0.47404 0.47535 0.47766 Eigenvalues --- 0.47996 0.48161 0.49156 0.51362 0.52108 Eigenvalues --- 0.52370 0.53660 0.54587 0.56158 0.59250 Eigenvalues --- 0.62846 0.67574 1.25835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.82122634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81380613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.796337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979604 6.699424 2 9 0 -1.992927 10.817310 2.789999 3 9 0 2.391730 9.344675 -0.041135 4 8 0 1.083767 8.428162 4.480960 5 7 0 1.110808 11.214839 5.090537 6 7 0 2.125985 10.941475 5.938218 7 7 0 2.680483 12.652131 4.565144 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766333 4.199549 11.972102 10 6 0 3.039759 11.828169 5.583314 11 6 0 1.458903 12.232389 4.281689 12 6 0 -0.109655 10.439069 5.114311 13 6 0 -0.053140 9.196321 4.182762 14 6 0 -1.352559 8.344640 4.379810 15 6 0 -1.369924 7.119543 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183654 7.277687 8.054405 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681598 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110589 6.362733 10.063661 22 6 0 0.820024 5.786838 10.912813 23 6 0 2.016295 5.273464 10.389818 24 6 0 2.265848 5.345427 9.012161 25 6 0 1.325410 5.920732 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188589 9.284528 1.974893 28 6 0 1.303374 9.709078 0.659855 29 6 0 0.339656 10.492829 0.044277 30 6 0 -0.778884 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997561 11.885227 6.083288 33 1 0 0.800371 12.633065 3.523749 34 1 0 0.898006 7.980125 5.330225 35 1 0 -2.210836 8.979657 4.144128 36 1 0 -2.733847 7.070073 8.960989 37 1 0 -1.020660 6.776121 10.485703 38 1 0 0.630845 5.739563 11.979781 39 1 0 3.190760 4.948358 8.607660 40 1 0 1.513873 5.969551 7.105302 41 1 0 1.961107 8.671649 2.422046 42 1 0 0.462841 10.805722 -0.986422 43 1 0 -1.565310 11.471707 0.356970 44 1 0 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6.346596 9.525983 4.976860 5.927829 18 C 2.543211 6.359074 8.775228 4.071883 5.348032 19 C 8.188816 11.582906 12.241454 7.976195 9.179800 20 C 3.982842 7.642766 9.471577 4.748526 6.060820 21 C 4.699233 8.734564 10.828688 6.071164 7.054552 22 C 6.073791 9.959842 11.624003 6.958081 7.965341 23 C 6.764638 10.225719 11.203593 6.762864 8.012629 24 C 6.297180 9.316328 9.898081 5.606456 7.152849 25 C 4.981850 7.997023 8.961802 4.468603 6.129294 26 C 5.268034 2.374853 3.627100 2.359878 3.018026 27 C 6.424979 3.624343 2.348518 2.650420 3.665977 28 C 7.595435 4.078148 1.344877 4.036065 4.683518 29 C 7.844185 3.617350 2.352990 4.949819 5.155649 30 C 6.931966 2.343692 3.610253 4.800009 4.714659 31 C 5.611590 1.354404 4.068872 3.688157 3.682264 32 H 8.007341 6.918970 6.822145 4.796764 3.125431 33 H 6.776524 3.411432 5.104345 4.321779 2.136015 34 H 4.098935 4.781199 5.739749 0.978006 3.250555 35 H 2.845899 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605828 6.040632 6.851339 37 H 4.423417 8.746449 11.360290 6.573795 7.304326 38 H 6.770047 10.822189 12.672805 7.979099 8.813098 39 H 7.122440 9.755018 9.734871 5.794662 7.480985 40 H 4.926428 7.377008 7.951959 3.621730 5.633363 41 H 6.560959 4.513716 2.589530 2.251253 3.783076 42 H 8.877645 4.504696 2.597853 5.994215 6.125085 43 H 7.374415 2.555528 4.510091 5.769581 5.443734 44 H 4.150498 2.316476 6.159694 3.361969 2.072169 45 H 3.497453 3.846195 6.772739 2.721002 2.044632 46 H 4.208454 4.651661 5.471233 2.630915 5.190212 47 H 3.463497 4.388796 6.572845 3.945899 5.962668 48 H 4.611368 3.467379 4.882062 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446451 0.000000 9 N 9.195220 11.291069 7.632472 0.000000 10 C 1.321805 1.358184 5.750367 9.976992 0.000000 11 C 2.203530 1.322417 5.676951 11.357518 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297843 4.422842 2.970392 10.011489 4.295835 14 C 4.612207 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945897 3.172145 10.364900 6.792779 16 C 4.718323 6.437767 1.305080 8.894081 5.991819 17 C 6.039419 8.044838 2.306741 7.760517 7.355082 18 C 5.253649 7.379263 1.378673 6.862441 6.561264 19 C 8.261980 10.414799 6.486625 1.163221 9.128236 20 C 5.644383 7.883942 2.462906 5.393101 6.870774 21 C 6.556403 8.807968 3.732662 4.832395 7.737519 22 C 7.281649 9.533439 4.877858 3.510316 8.356343 23 C 7.207990 9.424049 5.089848 2.592209 8.192321 24 C 6.386270 8.563633 4.252128 3.510803 7.374407 25 C 5.553196 7.756058 2.871233 4.833460 6.673637 26 C 4.022934 4.382451 4.426895 11.345026 4.658955 27 C 4.396832 4.502877 5.181690 11.508517 4.787238 28 C 5.482391 5.080283 6.531170 12.821389 5.634362 29 C 6.175014 5.529945 7.207921 13.914758 6.305127 30 C 5.915494 5.427849 6.690447 13.789894 6.207698 31 C 4.908430 4.873102 5.365948 12.571722 5.433823 32 H 2.101074 2.151185 6.371530 9.685104 1.081949 33 H 3.232397 2.149346 6.170082 12.300235 3.147146 34 H 3.263002 5.058677 1.906683 8.163001 4.411191 35 H 5.086797 6.131013 3.322074 10.947747 6.144431 36 H 6.909621 8.932961 3.350806 7.717451 8.208696 37 H 6.923234 9.125731 4.073563 5.635903 8.126722 38 H 8.111462 10.342217 5.835936 3.493278 9.153621 39 H 6.646587 8.714955 4.891962 3.494491 7.516733 40 H 5.143617 7.243636 2.525540 5.647320 6.242450 41 H 4.188407 4.577620 4.923455 10.698695 4.595729 42 H 7.122859 6.256760 8.280927 14.915694 7.130732 43 H 6.712460 6.093347 7.452642 14.704489 6.974840 44 H 3.262904 3.954965 4.085783 10.978680 4.118101 45 H 2.525568 4.187327 2.767143 9.223501 3.752847 46 H 5.648030 6.985961 2.990061 9.638144 6.684032 47 H 6.642927 7.932712 3.470416 10.546506 7.753035 48 H 6.086534 6.954895 4.179173 11.326853 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214617 4.789569 4.817662 3.915578 4.672506 18 C 6.681402 4.387817 4.270030 3.670743 4.346645 19 C 10.395038 8.971956 8.927802 8.919857 9.263326 20 C 7.400801 5.369039 5.282672 4.933504 5.478243 21 C 8.387334 6.411910 6.528207 6.146267 6.769018 22 C 9.269580 7.492008 7.594773 7.344562 7.885160 23 C 9.276129 7.683366 7.628820 7.543308 7.934232 24 C 8.393973 6.839696 6.597740 6.599002 6.872920 25 C 7.415413 5.641229 5.342552 5.237038 5.562483 26 C 3.319386 2.518484 1.525002 2.538029 2.997903 27 C 3.752901 3.588085 2.534632 3.622768 3.664271 28 C 4.416896 4.729875 3.809715 4.770088 4.655185 29 C 4.715341 5.090188 4.354571 5.125930 5.093301 30 C 4.371708 4.400238 3.851725 4.424441 4.633994 31 C 3.675733 3.114047 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220190 6.637874 7.643571 33 H 1.081054 2.858610 3.601942 4.874273 5.925681 34 H 4.415403 2.666160 1.923663 2.470061 3.065413 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131698 5.747474 5.876952 4.951735 5.671633 37 H 8.626059 6.564981 6.820595 6.312870 7.046727 38 H 10.104608 8.352747 8.556314 8.275257 8.863516 39 H 8.646992 7.296858 6.938861 7.074686 7.214795 40 H 6.870150 5.155239 4.626965 4.613652 4.791244 41 H 4.048376 3.828853 2.726278 3.862662 3.817578 42 H 5.548019 6.138495 5.438463 6.176492 6.056586 43 H 5.012775 5.081098 4.701141 5.099711 5.346365 44 H 2.716853 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091925 4.227435 2.788687 2.170469 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206787 4.270244 1.428988 2.800893 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764128 2.486920 3.718334 1.402660 26 C 3.865289 6.247886 5.756033 10.290127 6.762853 27 C 4.871987 7.236014 6.550081 10.519083 7.365224 28 C 6.126773 8.529384 7.903097 11.853124 8.744971 29 C 6.579276 8.992574 8.553282 12.906814 9.546380 30 C 5.875479 8.224539 7.967912 12.730616 9.097340 31 C 4.534389 6.862917 6.616150 11.491487 7.769958 32 H 6.778160 7.957521 7.075146 8.929988 7.175064 33 H 5.731464 7.623078 7.225662 11.307634 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607634 2.940757 37 H 4.828994 2.741411 2.729874 4.583036 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675959 3.408626 40 H 3.784554 4.035310 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268945 9.752244 6.897214 42 H 7.643354 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627039 9.876251 44 H 3.379661 5.139464 5.008724 9.885163 6.130624 45 H 2.556775 3.927359 3.540326 8.132679 4.485839 46 H 2.766980 4.796047 4.187497 8.573706 5.083855 47 H 2.690402 4.482079 4.395361 9.435929 5.582074 48 H 3.436364 5.706835 5.403155 10.241444 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077172 9.030880 7.922158 6.712045 27 C 8.697869 9.605004 9.358670 8.136347 7.052402 28 C 10.081115 10.988210 10.717048 9.472530 8.413230 29 C 10.846588 11.853362 11.708250 10.518028 9.377290 30 C 10.332274 11.439215 11.457123 10.361454 9.131466 31 C 8.978952 10.109907 10.189647 9.146672 7.884837 32 H 7.950988 8.403059 8.135541 7.371981 6.861324 33 H 9.105897 10.073206 10.138298 9.240127 8.181449 34 H 5.102806 5.998490 5.846030 4.729617 3.535353 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932183 4.252799 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662337 7.388250 6.405633 42 H 11.923645 12.919310 12.745114 11.534181 10.415444 43 H 11.065156 12.224295 12.324940 11.274813 10.012105 44 H 7.095101 8.253842 8.567158 7.791017 6.554652 45 H 5.426176 6.526759 6.825630 6.107257 4.917473 46 H 6.440607 7.428212 7.307456 6.150566 4.919983 47 H 6.779514 7.936335 8.091869 7.127200 5.814824 48 H 7.831912 8.934952 8.934950 7.822160 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626961 5.615414 6.434897 7.196436 7.206172 33 H 3.175273 3.709767 4.123664 4.110912 3.623971 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302168 8.312331 9.600642 10.033416 9.220821 37 H 8.340637 9.143674 10.514307 11.166367 10.527560 38 H 10.055496 10.629000 12.014578 12.850470 12.390213 39 H 8.144265 8.173412 9.454855 10.592520 10.577956 40 H 5.893167 6.116860 7.454673 8.467402 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997357 4.938189 4.996117 4.060395 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726377 5.636931 5.956819 5.402242 48 H 2.666390 3.192215 3.926272 4.231997 3.842710 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042238 4.992268 0.000000 35 H 2.835495 7.123684 4.774895 3.474304 0.000000 36 H 7.861099 8.762347 8.544071 5.215457 5.207898 37 H 9.150496 8.406352 9.278402 5.631150 6.818187 38 H 11.044663 9.158198 10.911168 7.021972 8.942641 39 H 9.440855 7.425869 9.519182 5.018955 8.084042 40 H 7.126626 6.496802 7.598620 2.751835 5.630520 41 H 3.369662 5.280049 4.272456 3.172679 4.523886 42 H 3.390750 7.977492 4.877987 6.933498 6.066762 43 H 2.136516 7.994200 4.119913 6.556854 4.579255 44 H 2.813421 5.156331 2.673258 3.645018 2.556159 45 H 4.109559 4.603397 3.784962 2.558642 3.023081 46 H 4.246824 7.427320 6.271340 2.645506 3.063039 47 H 4.425967 8.601983 6.839904 3.873589 2.512080 48 H 3.062084 7.887290 5.749836 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312179 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764226 4.301340 4.959151 2.472218 0.000000 41 H 8.207643 8.803778 10.085485 7.323712 5.425332 42 H 11.096165 12.249412 13.921803 11.567051 9.485210 43 H 9.734937 11.177495 13.144212 11.543317 9.235533 44 H 6.030342 7.107068 9.061097 8.306163 6.113439 45 H 4.832717 5.528827 7.345024 6.678449 4.606727 46 H 5.806965 6.876207 8.453112 6.377271 4.041471 47 H 5.372191 6.965001 8.865017 7.545881 5.158534 48 H 6.702986 8.111894 9.923972 8.087150 5.702623 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996551 4.538951 0.000000 45 H 4.566478 7.202008 6.089953 1.771773 0.000000 46 H 3.494501 6.390403 6.054176 4.766647 4.410675 47 H 4.896083 6.869827 5.981178 4.904670 4.824809 48 H 3.557385 5.128043 4.538494 4.413757 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608436693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000033 0.000007 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2645 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000718 0.000000427 2 9 0.000000419 0.000001071 0.000000695 3 9 -0.000000433 0.000000292 -0.000000174 4 8 -0.000000110 -0.000000146 -0.000000087 5 7 0.000000727 -0.000000238 0.000000453 6 7 0.000000664 -0.000000495 0.000000096 7 7 0.000001291 -0.000000500 0.000000358 8 7 -0.000000179 -0.000000034 -0.000000160 9 7 -0.000000449 -0.000002070 -0.000001204 10 6 0.000000946 -0.000000829 0.000000207 11 6 0.000000785 -0.000000271 0.000000514 12 6 0.000000604 0.000000215 0.000000317 13 6 0.000000025 0.000000402 0.000000145 14 6 -0.000000195 0.000000537 0.000000160 15 6 -0.000000678 0.000000911 -0.000000003 16 6 -0.000000137 0.000000590 0.000000236 17 6 -0.000000071 0.000000305 0.000000082 18 6 -0.000000099 0.000000062 -0.000000031 19 6 -0.000000208 -0.000001781 -0.000000853 20 6 -0.000000186 -0.000000474 -0.000000392 21 6 -0.000000049 -0.000000611 -0.000000304 22 6 -0.000000198 -0.000001023 -0.000000499 23 6 -0.000000291 -0.000001329 -0.000000763 24 6 -0.000000449 -0.000001109 -0.000000865 25 6 -0.000000459 -0.000000704 -0.000000593 26 6 -0.000000068 0.000000542 0.000000162 27 6 -0.000000214 0.000000310 0.000000026 28 6 -0.000000347 0.000000538 0.000000092 29 6 -0.000000090 0.000000886 0.000000278 30 6 0.000000050 0.000001093 0.000000600 31 6 0.000000021 0.000000928 0.000000510 32 1 0.000001067 -0.000001160 0.000000077 33 1 0.000000939 0.000000234 0.000000577 34 1 -0.000000174 -0.000000165 -0.000000095 35 1 -0.000000041 0.000000991 0.000000386 36 1 0.000000002 0.000000288 0.000000147 37 1 0.000000149 -0.000000479 -0.000000103 38 1 0.000000026 -0.000001187 -0.000000482 39 1 -0.000000602 -0.000001342 -0.000000975 40 1 -0.000000502 -0.000000602 -0.000000566 41 1 -0.000000389 0.000000046 -0.000000196 42 1 -0.000000182 0.000001034 0.000000350 43 1 0.000000185 0.000001403 0.000000727 44 1 0.000000650 0.000000497 0.000000598 45 1 0.000000543 0.000000055 0.000000311 46 1 -0.000000815 0.000000548 -0.000000220 47 1 -0.000000813 0.000001061 0.000000006 48 1 -0.000000715 0.000000994 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000051 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 1.46D-11 DEPred=-1.80D-11 R=-8.10D-01 Trust test=-8.10D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00186 0.00254 0.00306 0.00399 0.00526 Eigenvalues --- 0.00798 0.00941 0.01187 0.01397 0.01621 Eigenvalues --- 0.01797 0.01908 0.02041 0.02068 0.02080 Eigenvalues --- 0.02129 0.02138 0.02172 0.02179 0.02183 Eigenvalues --- 0.02185 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02400 Eigenvalues --- 0.02485 0.02502 0.03106 0.04608 0.04633 Eigenvalues --- 0.04873 0.05089 0.05424 0.05539 0.05581 Eigenvalues --- 0.05760 0.05976 0.06571 0.06676 0.07086 Eigenvalues --- 0.07453 0.08523 0.08564 0.09783 0.12604 Eigenvalues --- 0.14919 0.15538 0.15791 0.15878 0.15953 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16076 0.16149 0.16872 0.18348 Eigenvalues --- 0.18865 0.19338 0.20600 0.22017 0.22089 Eigenvalues --- 0.22473 0.22914 0.23191 0.23374 0.23861 Eigenvalues --- 0.24132 0.24570 0.24731 0.24907 0.24970 Eigenvalues --- 0.25075 0.25176 0.25799 0.25991 0.27000 Eigenvalues --- 0.27544 0.29129 0.29438 0.29522 0.31021 Eigenvalues --- 0.32183 0.33479 0.34421 0.34485 0.34537 Eigenvalues --- 0.34605 0.34729 0.34813 0.35027 0.35327 Eigenvalues --- 0.35414 0.35461 0.35477 0.35493 0.35511 Eigenvalues --- 0.35681 0.35909 0.35969 0.36378 0.36669 Eigenvalues --- 0.39768 0.40159 0.40862 0.41711 0.42321 Eigenvalues --- 0.42869 0.43987 0.45371 0.45709 0.46588 Eigenvalues --- 0.46777 0.46816 0.47402 0.47543 0.47771 Eigenvalues --- 0.47993 0.48184 0.49114 0.51282 0.52065 Eigenvalues --- 0.52367 0.53648 0.54552 0.56153 0.59251 Eigenvalues --- 0.62890 0.67537 1.25821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.85273390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85674097D-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 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000033 0.000004 NO Predicted change in Energy=-1.940554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391713 9.344656 -0.041146 4 8 0 1.083764 8.428167 4.480961 5 7 0 1.110818 11.214837 5.090536 6 7 0 2.125978 10.941476 5.938238 7 7 0 2.680520 12.652098 4.565139 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766342 4.199560 11.972100 10 6 0 3.039770 11.828152 5.583332 11 6 0 1.458939 12.232366 4.281673 12 6 0 -0.109653 10.439080 5.114305 13 6 0 -0.053142 9.196327 4.182762 14 6 0 -1.352562 8.344650 4.379815 15 6 0 -1.369932 7.119551 3.456026 16 6 0 -1.475389 7.895777 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981161 4.681607 11.262026 20 6 0 0.123593 6.433525 8.681912 21 6 0 -0.110613 6.362683 10.063656 22 6 0 0.820001 5.786790 10.912807 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325435 5.920789 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974887 28 6 0 1.303361 9.709065 0.659847 29 6 0 0.339644 10.492819 0.044270 30 6 0 -0.778892 10.860403 0.785716 31 6 0 -0.891561 10.436087 2.100025 32 1 0 3.997564 11.885208 6.083320 33 1 0 0.800424 12.633035 3.523715 34 1 0 0.898003 7.980134 5.330228 35 1 0 -2.210838 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020706 6.776025 10.485695 38 1 0 0.630802 5.739472 11.979769 39 1 0 3.190808 4.948462 8.607671 40 1 0 1.513917 5.969648 7.105315 41 1 0 1.961097 8.671641 2.422040 42 1 0 0.462825 10.805707 -0.986430 43 1 0 -1.565317 11.471705 0.356967 44 1 0 -0.941788 11.087791 4.836457 45 1 0 -0.251484 10.115240 6.146726 46 1 0 -0.490350 6.497012 3.635666 47 1 0 -2.265416 6.519785 3.637638 48 1 0 -1.371621 7.427557 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246576 4.795846 0.000000 5 N 5.447158 3.883777 5.610029 2.852690 0.000000 6 N 5.939287 5.185769 6.194634 3.086517 1.350509 7 N 7.633138 5.325284 5.678067 4.516449 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140765 9.010799 10.179481 10 C 7.219426 5.844016 6.182433 4.074442 2.083233 11 C 6.595990 4.017815 5.281638 3.827845 1.345665 12 C 4.088695 3.015324 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848550 15 C 3.715526 3.808567 5.597435 2.963713 5.059358 16 C 1.737195 4.233895 7.161979 2.932580 4.268815 17 C 1.714619 6.346601 9.525983 4.976863 5.927839 18 C 2.543211 6.359077 8.775228 4.071885 5.348033 19 C 8.188817 11.582905 12.241453 7.976193 9.179790 20 C 3.982842 7.642768 9.471578 4.748527 6.060819 21 C 4.699232 8.734582 10.828703 6.071181 7.054588 22 C 6.073791 9.959857 11.624017 6.958095 7.965369 23 C 6.764639 10.225720 11.203593 6.762863 8.012621 24 C 6.297183 9.316313 9.898064 5.606437 7.152805 25 C 4.981852 7.997007 8.961784 4.468581 6.129247 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650422 3.665984 28 C 7.595435 4.078148 1.344878 4.036067 4.683527 29 C 7.844186 3.617350 2.352990 4.949821 5.155659 30 C 6.931968 2.343692 3.610253 4.800010 4.714669 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007336 6.918983 6.822188 4.796761 3.125431 33 H 6.776552 3.411449 5.104299 4.321749 2.136015 34 H 4.098935 4.781197 5.739752 0.978005 3.250545 35 H 2.845900 2.293057 6.231634 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040635 6.851352 37 H 4.423416 8.746483 11.360319 6.573826 7.304394 38 H 6.770045 10.822214 12.672828 7.979121 8.813147 39 H 7.122443 9.754992 9.734840 5.794628 7.480912 40 H 4.926433 7.376977 7.951924 3.621682 5.633278 41 H 6.560960 4.513716 2.589530 2.251255 3.783080 42 H 8.877646 4.504696 2.597853 5.994217 6.125096 43 H 7.374418 2.555528 4.510091 5.769582 5.443745 44 H 4.150524 2.316470 6.159688 3.361969 2.072170 45 H 3.497462 3.846186 6.772743 2.721006 2.044631 46 H 4.208446 4.651658 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572838 3.945900 5.962666 48 H 4.611361 3.467376 4.882056 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446436 0.000000 9 N 9.195201 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976958 0.000000 11 C 2.203530 1.322417 5.676941 11.357497 2.087278 12 C 2.435018 3.603345 3.376482 10.049094 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295836 14 C 4.612205 5.903746 2.477551 10.051255 5.733744 15 C 5.743682 6.945889 3.172146 10.364901 6.792777 16 C 4.718314 6.437761 1.305080 8.894082 5.991809 17 C 6.039413 8.044846 2.306741 7.760520 7.355078 18 C 5.253638 7.379257 1.378673 6.862442 6.561251 19 C 8.261962 10.414768 6.486625 1.163221 9.128204 20 C 5.644370 7.883929 2.462906 5.393102 6.870755 21 C 6.556429 8.807999 3.732667 4.832395 7.737543 22 C 7.281669 9.533461 4.877861 3.510317 8.356359 23 C 7.207973 9.424023 5.089848 2.592209 8.192292 24 C 6.386212 8.563560 4.252124 3.510804 7.374332 25 C 5.553136 7.755988 2.871228 4.833460 6.673564 26 C 4.022952 4.382453 4.426895 11.345026 4.658969 27 C 4.396859 4.502874 5.181690 11.508516 4.787258 28 C 5.482422 5.080287 6.531170 12.821388 5.634390 29 C 6.175042 5.529959 7.207921 13.914758 6.305157 30 C 5.915516 5.427867 6.690447 13.789894 6.207724 31 C 4.908446 4.873116 5.365948 12.571722 5.433841 32 H 2.101074 2.151185 6.371509 9.685059 1.081949 33 H 3.232396 2.149346 6.170077 12.300218 3.147146 34 H 3.262997 5.058654 1.906682 8.163000 4.411176 35 H 5.086794 6.131017 3.322074 10.947748 6.144431 36 H 6.909617 8.932974 3.350807 7.717456 8.208695 37 H 6.923292 9.125803 4.073572 5.635902 8.126784 38 H 8.111504 10.342267 5.835941 3.493278 9.153664 39 H 6.646500 8.714842 4.891955 3.494492 7.516620 40 H 5.143516 7.243520 2.525529 5.647320 6.242333 41 H 4.188435 4.577607 4.923455 10.698694 4.595744 42 H 7.122889 6.256777 8.280926 14.915693 7.130765 43 H 6.712480 6.093371 7.452642 14.704488 6.974867 44 H 3.262901 3.954970 4.085793 10.978689 4.118102 45 H 2.525561 4.187328 2.767147 9.223512 3.752843 46 H 5.648033 6.985945 2.990063 9.638145 6.684026 47 H 6.642926 7.932705 3.470417 10.546507 7.753031 48 H 6.086542 6.954891 4.179175 11.326854 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214632 4.789585 4.817667 3.915578 4.672499 18 C 6.681404 4.387828 4.270033 3.670743 4.346642 19 C 10.395020 8.971961 8.927803 8.919858 9.263326 20 C 7.400797 5.369049 5.282675 4.933505 5.478242 21 C 8.387372 6.411949 6.528227 6.146273 6.769010 22 C 9.269608 7.492041 7.594790 7.344567 7.885153 23 C 9.276114 7.683373 7.628822 7.543308 7.934232 24 C 8.393916 6.839675 6.597725 6.598997 6.872927 25 C 7.415357 5.641204 5.342534 5.237033 5.562490 26 C 3.319378 2.518484 1.525002 2.538028 2.997899 27 C 3.752885 3.588086 2.534633 3.622767 3.664266 28 C 4.416885 4.729876 3.809715 4.770086 4.655180 29 C 4.715340 5.090188 4.354571 5.125928 5.093296 30 C 4.371714 4.400236 3.851725 4.424439 4.633989 31 C 3.675739 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874270 5.925667 34 H 4.415382 2.666160 1.923663 2.470061 3.065415 35 H 4.905734 2.736073 2.168891 1.093359 2.154217 36 H 8.131719 5.747491 5.876958 4.951734 5.671624 37 H 8.626134 6.565045 6.820631 6.312882 7.046717 38 H 10.104661 8.352795 8.556340 8.275264 8.863507 39 H 8.646901 7.296817 6.938832 7.074678 7.214806 40 H 6.870052 5.155184 4.626926 4.613641 4.791260 41 H 4.048353 3.828856 2.726279 3.862660 3.817573 42 H 5.548019 6.138495 5.438463 6.176490 6.056580 43 H 5.012788 5.081096 4.701141 5.099710 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161961 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756036 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365226 28 C 6.126772 8.529386 7.903098 11.853124 8.744972 29 C 6.579275 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224542 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769960 32 H 6.778147 7.957511 7.075127 8.929945 7.175038 33 H 5.731468 7.623103 7.225670 11.307620 8.093146 34 H 2.422941 4.172675 3.157570 7.099722 3.771670 35 H 2.119445 4.264707 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634031 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752243 6.897215 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787646 8.671978 13.627039 9.876253 44 H 3.379673 5.139491 5.008744 9.885174 6.130640 45 H 2.556775 3.927375 3.540339 8.132690 4.485853 46 H 2.766980 4.796040 4.187494 8.573707 5.083852 47 H 2.690400 4.482067 4.395355 9.435929 5.582070 48 H 3.436364 5.706829 5.403153 10.241445 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077188 9.030881 7.922142 6.712027 27 C 8.697886 9.605019 9.358670 8.136331 7.052384 28 C 10.081132 10.988224 10.717048 9.472514 8.413212 29 C 10.846605 11.853377 11.708250 10.518012 9.377273 30 C 10.332292 11.439230 11.457123 10.361439 9.131450 31 C 8.978971 10.109923 10.189648 9.146657 7.884820 32 H 7.951005 8.403068 8.135502 7.371895 6.861242 33 H 9.105939 10.073239 10.138289 9.240076 8.181400 34 H 5.102822 5.998502 5.846029 4.729600 3.535332 35 H 6.804433 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247276 9.039778 8.662337 7.388232 6.405614 42 H 11.923661 12.919325 12.745114 11.534165 10.415428 43 H 11.065174 12.224310 12.324941 11.274798 10.012090 44 H 7.095147 8.253881 8.567171 7.791003 6.554636 45 H 5.426221 6.526798 6.825643 6.107242 4.917452 46 H 6.440598 7.428205 7.307456 6.150575 4.919993 47 H 6.779496 7.936320 8.091868 7.127213 5.814838 48 H 7.831907 8.934948 8.934951 7.822165 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626980 5.615442 6.434935 7.196475 7.206203 33 H 3.175250 3.709728 4.123625 4.110886 3.623962 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340671 9.143705 10.514338 11.166399 10.527593 38 H 10.055521 10.629024 12.014601 12.850495 12.390238 39 H 8.144235 8.173380 9.454825 10.592491 10.577927 40 H 5.893130 6.116822 7.454638 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324182 3.653381 4.731827 5.436312 5.219641 47 H 4.007284 4.726372 5.636925 5.956814 5.402238 48 H 2.666386 3.192211 3.926266 4.231990 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835494 7.123683 4.774904 3.474304 0.000000 36 H 7.861104 8.762337 8.544103 5.215459 5.207899 37 H 9.150530 8.406407 9.278483 5.631178 6.818201 38 H 11.044688 9.158235 10.911225 7.021991 8.942650 39 H 9.440827 7.425742 9.519097 5.018926 8.084032 40 H 7.126593 6.496677 7.598529 2.751788 5.630508 41 H 3.369662 5.280074 4.272411 3.172681 4.523885 42 H 3.390750 7.977535 4.877962 6.933500 6.066760 43 H 2.136516 7.994232 4.119916 6.556854 4.579254 44 H 2.813414 5.156330 2.673270 3.645021 2.556165 45 H 4.109554 4.603392 3.784969 2.558646 3.023073 46 H 4.246820 7.427317 6.271316 2.645509 3.063039 47 H 4.425964 8.601979 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749819 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803808 10.085508 7.323679 5.425292 42 H 11.096166 12.249443 13.921828 11.567022 9.485178 43 H 9.734941 11.177528 13.144237 11.543290 9.235502 44 H 6.030371 7.107140 9.061152 8.306129 6.113395 45 H 4.832734 5.528898 7.345078 6.678415 4.606677 46 H 5.806956 6.876193 8.453101 6.377285 4.041493 47 H 5.372176 6.964973 8.864994 7.545904 5.158565 48 H 6.702978 8.111887 9.923966 8.087158 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996543 4.538943 0.000000 45 H 4.566485 7.202007 6.089948 1.771773 0.000000 46 H 3.494494 6.390397 6.054171 4.766650 4.410676 47 H 4.896078 6.869821 5.981175 4.904675 4.824805 48 H 3.557381 5.128037 4.538489 4.413757 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609574951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000036 -0.000007 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3204 1811. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000089 0.000000769 0.000000323 2 9 0.000000247 0.000001149 0.000000646 3 9 -0.000000493 0.000000327 -0.000000137 4 8 -0.000000141 0.000000032 -0.000000364 5 7 0.000000808 -0.000000019 0.000000223 6 7 0.000000866 -0.000000647 0.000000284 7 7 0.000000898 -0.000000496 0.000000184 8 7 -0.000000328 0.000000213 -0.000000036 9 7 -0.000000430 -0.000002063 -0.000001187 10 6 0.000000909 -0.000000972 0.000000284 11 6 0.000000940 -0.000000072 0.000000554 12 6 0.000000557 0.000000050 0.000000359 13 6 0.000000079 0.000000462 0.000000161 14 6 -0.000000220 0.000000646 0.000000219 15 6 -0.000000663 0.000000781 0.000000014 16 6 -0.000000045 0.000000330 0.000000044 17 6 0.000000046 0.000000383 0.000000061 18 6 -0.000000119 -0.000000209 -0.000000027 19 6 -0.000000334 -0.000001758 -0.000000965 20 6 -0.000000193 -0.000000437 -0.000000287 21 6 -0.000000010 -0.000000647 -0.000000383 22 6 0.000000048 -0.000001061 -0.000000567 23 6 -0.000000408 -0.000001251 -0.000000753 24 6 -0.000000532 -0.000001154 -0.000000780 25 6 -0.000000352 -0.000000762 -0.000000496 26 6 0.000000053 0.000000472 0.000000291 27 6 -0.000000239 0.000000333 0.000000008 28 6 -0.000000312 0.000000499 0.000000116 29 6 -0.000000126 0.000000905 0.000000326 30 6 0.000000081 0.000001096 0.000000500 31 6 0.000000133 0.000000947 0.000000445 32 1 0.000001088 -0.000001152 0.000000075 33 1 0.000000978 0.000000166 0.000000674 34 1 -0.000000230 -0.000000184 -0.000000020 35 1 -0.000000037 0.000000973 0.000000429 36 1 0.000000072 0.000000316 0.000000193 37 1 0.000000142 -0.000000407 -0.000000109 38 1 0.000000057 -0.000001162 -0.000000504 39 1 -0.000000638 -0.000001365 -0.000000946 40 1 -0.000000548 -0.000000636 -0.000000581 41 1 -0.000000338 0.000000022 -0.000000177 42 1 -0.000000179 0.000001023 0.000000378 43 1 0.000000186 0.000001398 0.000000742 44 1 0.000000675 0.000000465 0.000000575 45 1 0.000000549 0.000000097 0.000000382 46 1 -0.000000844 0.000000553 -0.000000237 47 1 -0.000000841 0.000001038 0.000000000 48 1 -0.000000726 0.000001013 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000618 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 0.000000048 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= 6.82D-12 DEPred=-1.94D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00263 0.00304 0.00400 0.00504 Eigenvalues --- 0.00801 0.00944 0.01211 0.01383 0.01623 Eigenvalues --- 0.01796 0.01911 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02172 0.02179 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02400 Eigenvalues --- 0.02485 0.02502 0.03115 0.04613 0.04633 Eigenvalues --- 0.04909 0.05099 0.05419 0.05540 0.05582 Eigenvalues --- 0.05754 0.05990 0.06564 0.06679 0.07085 Eigenvalues --- 0.07448 0.08514 0.08564 0.09799 0.12600 Eigenvalues --- 0.14911 0.15545 0.15801 0.15886 0.15954 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16079 0.16147 0.16860 0.18416 Eigenvalues --- 0.18870 0.19324 0.20675 0.22025 0.22122 Eigenvalues --- 0.22506 0.22916 0.23177 0.23368 0.23856 Eigenvalues --- 0.24119 0.24602 0.24733 0.24905 0.24967 Eigenvalues --- 0.25076 0.25162 0.25796 0.25995 0.27034 Eigenvalues --- 0.27526 0.29094 0.29437 0.29552 0.31014 Eigenvalues --- 0.32197 0.33467 0.34437 0.34488 0.34537 Eigenvalues --- 0.34615 0.34725 0.34815 0.35033 0.35328 Eigenvalues --- 0.35414 0.35461 0.35476 0.35494 0.35511 Eigenvalues --- 0.35683 0.35902 0.35969 0.36387 0.36670 Eigenvalues --- 0.39769 0.40171 0.40862 0.41715 0.42328 Eigenvalues --- 0.42879 0.44031 0.45368 0.45757 0.46578 Eigenvalues --- 0.46788 0.46814 0.47429 0.47537 0.47776 Eigenvalues --- 0.47996 0.48193 0.49153 0.51330 0.52044 Eigenvalues --- 0.52332 0.53642 0.54517 0.56121 0.59264 Eigenvalues --- 0.62883 0.67562 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.44001475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81387058D-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 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13220 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0.00000 3.13960 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 -0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01522 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000024 0.000004 NO Predicted change in Energy=-1.115227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391726 9.344670 -0.041138 4 8 0 1.083765 8.428162 4.480960 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680493 12.652121 4.565142 8 7 0 -0.489387 7.380081 6.492347 9 7 0 3.766336 4.199554 11.972102 10 6 0 3.039763 11.828163 5.583318 11 6 0 1.458913 12.232383 4.281685 12 6 0 -0.109654 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344642 4.379811 15 6 0 -1.369927 7.119545 3.456021 16 6 0 -1.475388 7.895768 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772207 19 6 0 2.981156 4.681602 11.262027 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110596 6.362719 10.063659 22 6 0 0.820017 5.786826 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265856 5.345445 9.012164 25 6 0 1.325417 5.920748 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303371 9.709075 0.659853 29 6 0 0.339653 10.492827 0.044275 30 6 0 -0.778886 10.860407 0.785719 31 6 0 -0.891557 10.436087 2.100026 32 1 0 3.997564 11.885220 6.083294 33 1 0 0.800384 12.633057 3.523742 34 1 0 0.898005 7.980127 5.330226 35 1 0 -2.210837 8.979661 4.144130 36 1 0 -2.733849 7.070068 8.960988 37 1 0 -1.020673 6.776094 10.485700 38 1 0 0.630833 5.739539 11.979778 39 1 0 3.190774 4.948388 8.607664 40 1 0 1.513886 5.969578 7.105305 41 1 0 1.961104 8.671647 2.422045 42 1 0 0.462837 10.805718 -0.986424 43 1 0 -1.565311 11.471708 0.356970 44 1 0 -0.941795 11.087778 4.836466 45 1 0 -0.251479 10.115228 6.146731 46 1 0 -0.490345 6.497007 3.635661 47 1 0 -2.265411 6.519778 3.637630 48 1 0 -1.371614 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447152 3.883772 5.610023 2.852696 0.000000 6 N 5.939292 5.185764 6.194606 3.086514 1.350509 7 N 7.633131 5.325271 5.678066 4.516465 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385324 9 N 9.349188 12.699403 13.140765 9.010800 10.179487 10 C 7.219428 5.844007 6.182409 4.074448 2.083232 11 C 6.595977 4.017804 5.281650 3.827863 1.345665 12 C 4.088686 3.015328 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597440 2.963712 5.059360 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927833 18 C 2.543212 6.359075 8.775228 4.071884 5.348032 19 C 8.188816 11.582905 12.241453 7.976194 9.179795 20 C 3.982842 7.642767 9.471577 4.748526 6.060819 21 C 4.699232 8.734569 10.828692 6.071168 7.054561 22 C 6.073791 9.959846 11.624007 6.958084 7.965347 23 C 6.764638 10.225719 11.203592 6.762863 8.012625 24 C 6.297181 9.316324 9.898076 5.606451 7.152835 25 C 4.981851 7.997019 8.961796 4.468597 6.129280 26 C 5.268035 2.374853 3.627100 2.359878 3.018027 27 C 6.424979 3.624343 2.348518 2.650420 3.665979 28 C 7.595435 4.078148 1.344877 4.036065 4.683520 29 C 7.844186 3.617350 2.352990 4.949820 5.155651 30 C 6.931967 2.343692 3.610253 4.800009 4.714661 31 C 5.611592 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918973 6.822153 4.796763 3.125431 33 H 6.776532 3.411436 5.104334 4.321772 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250552 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605828 6.040633 6.851344 37 H 4.423417 8.746458 11.360298 6.573804 7.304345 38 H 6.770046 10.822196 12.672810 7.979105 8.813110 39 H 7.122441 9.755011 9.734862 5.794652 7.480963 40 H 4.926430 7.377000 7.951949 3.621716 5.633339 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125088 43 H 7.374417 2.555528 4.510091 5.769581 5.443737 44 H 4.150506 2.316475 6.159692 3.361969 2.072169 45 H 3.497457 3.846194 6.772740 2.721004 2.044632 46 H 4.208451 4.651660 5.471231 2.630915 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467377 4.882061 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446446 0.000000 9 N 9.195213 11.291058 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976981 0.000000 11 C 2.203530 1.322417 5.676947 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049089 3.473956 13 C 3.297844 4.422840 2.970391 10.011488 4.295834 14 C 4.612207 5.903748 2.477550 10.051255 5.733746 15 C 5.743680 6.945894 3.172146 10.364902 6.792778 16 C 4.718321 6.437766 1.305080 8.894082 5.991817 17 C 6.039419 8.044841 2.306741 7.760518 7.355082 18 C 5.253646 7.379261 1.378673 6.862442 6.561261 19 C 8.261973 10.414790 6.486625 1.163221 9.128226 20 C 5.644378 7.883938 2.462906 5.393102 6.870768 21 C 6.556410 8.807976 3.732663 4.832395 7.737525 22 C 7.281654 9.533444 4.877859 3.510316 8.356347 23 C 7.207984 9.424041 5.089848 2.592209 8.192311 24 C 6.386252 8.563611 4.252127 3.510803 7.374384 25 C 5.553178 7.756038 2.871232 4.833460 6.673616 26 C 4.022938 4.382451 4.426895 11.345026 4.658958 27 C 4.396838 4.502875 5.181690 11.508516 4.787242 28 C 5.482398 5.080283 6.531170 12.821388 5.634368 29 C 6.175020 5.529947 7.207921 13.914758 6.305133 30 C 5.915499 5.427852 6.690447 13.789893 6.207703 31 C 4.908434 4.873104 5.365948 12.571722 5.433827 32 H 2.101074 2.151185 6.371524 9.685090 1.081949 33 H 3.232397 2.149346 6.170080 12.300229 3.147146 34 H 3.263000 5.058671 1.906682 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144431 36 H 6.909621 8.932966 3.350806 7.717452 8.208698 37 H 6.923250 9.125751 4.073565 5.635903 8.126739 38 H 8.111473 10.342230 5.835937 3.493278 9.153633 39 H 6.646560 8.714922 4.891960 3.494491 7.516700 40 H 5.143587 7.243603 2.525537 5.647320 6.242416 41 H 4.188413 4.577615 4.923455 10.698694 4.595731 42 H 7.122865 6.256763 8.280926 14.915693 7.130739 43 H 6.712465 6.093352 7.452642 14.704488 6.974846 44 H 3.262903 3.954966 4.085784 10.978680 4.118101 45 H 2.525567 4.187327 2.767143 9.223502 3.752846 46 H 5.648031 6.985956 2.990063 9.638147 6.684030 47 H 6.642927 7.932710 3.470417 10.546508 7.753033 48 H 6.086536 6.954894 4.179175 11.326855 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817663 3.915578 4.672504 18 C 6.681403 4.387819 4.270031 3.670743 4.346645 19 C 10.395032 8.971956 8.927802 8.919858 9.263327 20 C 7.400799 5.369041 5.282672 4.933504 5.478244 21 C 8.387343 6.411919 6.528212 6.146269 6.769017 22 C 9.269586 7.492016 7.594777 7.344564 7.885159 23 C 9.276124 7.683366 7.628820 7.543308 7.934234 24 C 8.393956 6.839689 6.597735 6.599001 6.872923 25 C 7.415397 5.641220 5.342547 5.237037 5.562486 26 C 3.319383 2.518484 1.525002 2.538029 2.997902 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416893 4.729875 3.809715 4.770088 4.655184 29 C 4.715341 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400238 3.851725 4.424440 4.633992 31 C 3.675734 3.114047 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131704 5.747479 5.876954 4.951734 5.671630 37 H 8.626078 6.564997 6.820605 6.312873 7.046725 38 H 10.104621 8.352759 8.556320 8.275258 8.863515 39 H 8.646965 7.296845 6.938852 7.074685 7.214800 40 H 6.870122 5.155222 4.626954 4.613650 4.791250 41 H 4.048370 3.828854 2.726278 3.862661 3.817577 42 H 5.548019 6.138496 5.438463 6.176491 6.056584 43 H 5.012778 5.081098 4.701141 5.099711 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177360 2.733013 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514997 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762853 27 C 4.871987 7.236015 6.550082 10.519083 7.365224 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224541 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616151 11.491486 7.769958 32 H 6.778157 7.957520 7.075142 8.929975 7.175057 33 H 5.731465 7.623085 7.225663 11.307629 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752243 6.897214 42 H 7.643354 10.059201 9.629523 13.923767 10.616396 43 H 6.521882 8.787644 8.671977 13.627038 9.876251 44 H 3.379664 5.139471 5.008729 9.885164 6.130627 45 H 2.556775 3.927364 3.540329 8.132680 4.485841 46 H 2.766980 4.796046 4.187498 8.573708 5.083855 47 H 2.690401 4.482076 4.395360 9.435931 5.582074 48 H 3.436364 5.706833 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036267 9.077176 9.030880 7.922153 6.712040 27 C 8.697873 9.605007 9.358669 8.136342 7.052397 28 C 10.081119 10.988213 10.717047 9.472525 8.413224 29 C 10.846592 11.853366 11.708249 10.518023 9.377285 30 C 10.332278 11.439218 11.457122 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146668 7.884832 32 H 7.950993 8.403062 8.135529 7.371956 6.861301 33 H 9.105907 10.073213 10.138294 9.240112 8.181435 34 H 5.102810 5.998493 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247263 9.039767 8.662337 7.388244 6.405627 42 H 11.923649 12.919314 12.745114 11.534176 10.415439 43 H 11.065160 12.224298 12.324940 11.274809 10.012101 44 H 7.095112 8.253851 8.567160 7.791012 6.554646 45 H 5.426187 6.526768 6.825632 6.107251 4.917466 46 H 6.440606 7.428212 7.307458 6.150571 4.919988 47 H 6.779509 7.936331 8.091870 7.127205 5.814829 48 H 7.831911 8.934952 8.934952 7.822163 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434904 7.196444 7.206179 33 H 3.175267 3.709758 4.123655 4.110906 3.623969 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340646 9.143682 10.514315 11.166375 10.527569 38 H 10.055503 10.629006 12.014584 12.850477 12.390220 39 H 8.144256 8.173403 9.454846 10.592512 10.577948 40 H 5.893156 6.116849 7.454663 8.467393 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996116 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731831 5.436315 5.219644 47 H 4.007287 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192215 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042234 4.992262 0.000000 35 H 2.835495 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762347 8.544079 5.215458 5.207899 37 H 9.150505 8.406369 9.278422 5.631158 6.818190 38 H 11.044669 9.158209 10.911182 7.021977 8.942643 39 H 9.440848 7.425832 9.519158 5.018947 8.084039 40 H 7.126617 6.496766 7.598594 2.751822 5.630517 41 H 3.369662 5.280053 4.272445 3.172679 4.523886 42 H 3.390750 7.977501 4.877981 6.933498 6.066762 43 H 2.136516 7.994208 4.119914 6.556854 4.579255 44 H 2.813420 5.156331 2.673260 3.645018 2.556161 45 H 4.109558 4.603396 3.784963 2.558643 3.023079 46 H 4.246822 7.427319 6.271333 2.645508 3.063039 47 H 4.425966 8.601982 6.839902 3.873590 2.512080 48 H 3.062083 7.887292 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207643 8.803786 10.085491 7.323702 5.425321 42 H 11.096165 12.249420 13.921810 11.567042 9.485201 43 H 9.734939 11.177504 13.144218 11.543309 9.235525 44 H 6.030351 7.107087 9.061110 8.306152 6.113425 45 H 4.832722 5.528845 7.345037 6.678438 4.606712 46 H 5.806963 6.876204 8.453111 6.377277 4.041479 47 H 5.372187 6.964994 8.865012 7.545890 5.158544 48 H 6.702983 8.111892 9.923972 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538950 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896082 6.869825 5.981177 4.904671 4.824808 48 H 3.557385 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609035877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2750 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3054 2486. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000081 0.000000719 0.000000407 2 9 0.000000387 0.000001089 0.000000705 3 9 -0.000000455 0.000000299 -0.000000150 4 8 -0.000000112 -0.000000140 -0.000000049 5 7 0.000000596 -0.000000290 0.000000416 6 7 0.000000774 -0.000000537 0.000000159 7 7 0.000001251 -0.000000598 0.000000495 8 7 -0.000000147 -0.000000015 -0.000000197 9 7 -0.000000426 -0.000002076 -0.000001183 10 6 0.000000985 -0.000000694 0.000000096 11 6 0.000000953 -0.000000145 0.000000459 12 6 0.000000507 0.000000205 0.000000341 13 6 0.000000009 0.000000316 0.000000166 14 6 -0.000000192 0.000000607 0.000000181 15 6 -0.000000678 0.000000883 -0.000000009 16 6 -0.000000157 0.000000587 0.000000184 17 6 -0.000000115 0.000000293 0.000000116 18 6 -0.000000145 0.000000062 -0.000000020 19 6 -0.000000331 -0.000001724 -0.000000962 20 6 -0.000000173 -0.000000491 -0.000000348 21 6 -0.000000052 -0.000000623 -0.000000275 22 6 -0.000000136 -0.000001050 -0.000000502 23 6 -0.000000255 -0.000001343 -0.000000741 24 6 -0.000000428 -0.000001137 -0.000000782 25 6 -0.000000432 -0.000000710 -0.000000597 26 6 -0.000000089 0.000000558 0.000000172 27 6 -0.000000198 0.000000312 -0.000000002 28 6 -0.000000321 0.000000537 0.000000066 29 6 -0.000000116 0.000000887 0.000000312 30 6 0.000000072 0.000001089 0.000000565 31 6 0.000000045 0.000000927 0.000000489 32 1 0.000001017 -0.000001181 0.000000061 33 1 0.000000907 0.000000215 0.000000570 34 1 -0.000000168 -0.000000143 -0.000000150 35 1 -0.000000034 0.000000979 0.000000391 36 1 0.000000020 0.000000301 0.000000138 37 1 0.000000156 -0.000000464 -0.000000108 38 1 0.000000032 -0.000001174 -0.000000495 39 1 -0.000000619 -0.000001344 -0.000000974 40 1 -0.000000512 -0.000000606 -0.000000580 41 1 -0.000000374 0.000000038 -0.000000192 42 1 -0.000000181 0.000001032 0.000000356 43 1 0.000000189 0.000001400 0.000000735 44 1 0.000000653 0.000000498 0.000000594 45 1 0.000000551 0.000000045 0.000000333 46 1 -0.000000817 0.000000542 -0.000000221 47 1 -0.000000810 0.000001069 0.000000009 48 1 -0.000000716 0.000000996 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000616 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 0.000000037 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= -6.05D-11 DEPred=-1.12D-11 R= 5.42D+00 Trust test= 5.42D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00254 0.00306 0.00400 0.00522 Eigenvalues --- 0.00799 0.00941 0.01192 0.01397 0.01622 Eigenvalues --- 0.01797 0.01910 0.02041 0.02068 0.02080 Eigenvalues --- 0.02129 0.02139 0.02172 0.02178 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02399 Eigenvalues --- 0.02485 0.02502 0.03109 0.04612 0.04633 Eigenvalues --- 0.04878 0.05092 0.05426 0.05539 0.05581 Eigenvalues --- 0.05762 0.05978 0.06577 0.06682 0.07087 Eigenvalues --- 0.07447 0.08527 0.08566 0.09793 0.12602 Eigenvalues --- 0.14923 0.15544 0.15796 0.15876 0.15953 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16080 0.16151 0.16869 0.18356 Eigenvalues --- 0.18869 0.19331 0.20627 0.22018 0.22098 Eigenvalues --- 0.22461 0.22916 0.23170 0.23375 0.23861 Eigenvalues --- 0.24118 0.24588 0.24734 0.24901 0.24968 Eigenvalues --- 0.25076 0.25166 0.25798 0.25998 0.26983 Eigenvalues --- 0.27518 0.29137 0.29441 0.29530 0.31038 Eigenvalues --- 0.32219 0.33473 0.34425 0.34486 0.34536 Eigenvalues --- 0.34604 0.34722 0.34814 0.35060 0.35328 Eigenvalues --- 0.35414 0.35462 0.35473 0.35493 0.35515 Eigenvalues --- 0.35682 0.35917 0.35970 0.36385 0.36672 Eigenvalues --- 0.39769 0.40171 0.40865 0.41719 0.42325 Eigenvalues --- 0.42868 0.44007 0.45370 0.45730 0.46581 Eigenvalues --- 0.46753 0.46814 0.47419 0.47541 0.47784 Eigenvalues --- 0.47994 0.48219 0.49131 0.51278 0.52033 Eigenvalues --- 0.52309 0.53637 0.54485 0.56120 0.59246 Eigenvalues --- 0.62921 0.67537 1.25836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.37828336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84052463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 -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 0.000022 0.000004 NO Predicted change in Energy=-9.211458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979603 6.699427 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391714 9.344657 -0.041145 4 8 0 1.083763 8.428167 4.480961 5 7 0 1.110818 11.214836 5.090536 6 7 0 2.125979 10.941476 5.938237 7 7 0 2.680518 12.652100 4.565139 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766341 4.199560 11.972100 10 6 0 3.039769 11.828153 5.583330 11 6 0 1.458937 12.232367 4.281674 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352562 8.344649 4.379815 15 6 0 -1.369933 7.119551 3.456026 16 6 0 -1.475389 7.895776 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981161 4.681607 11.262026 20 6 0 0.123593 6.433525 8.681912 21 6 0 -0.110613 6.362685 10.063656 22 6 0 0.820002 5.786792 10.912807 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265875 5.345486 9.012168 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974887 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339645 10.492819 0.044271 30 6 0 -0.778892 10.860404 0.785716 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885208 6.083317 33 1 0 0.800421 12.633037 3.523717 34 1 0 0.898003 7.980133 5.330228 35 1 0 -2.210838 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020704 6.776029 10.485695 38 1 0 0.630804 5.739475 11.979770 39 1 0 3.190806 4.948458 8.607671 40 1 0 1.513916 5.969645 7.105314 41 1 0 1.961098 8.671641 2.422041 42 1 0 0.462827 10.805708 -0.986430 43 1 0 -1.565316 11.471706 0.356968 44 1 0 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6.346601 9.525983 4.976863 5.927839 18 C 2.543211 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241452 7.976193 9.179790 20 C 3.982842 7.642768 9.471578 4.748527 6.060819 21 C 4.699232 8.734582 10.828703 6.071180 7.054586 22 C 6.073791 9.959857 11.624017 6.958094 7.965368 23 C 6.764639 10.225720 11.203592 6.762863 8.012621 24 C 6.297183 9.316314 9.898065 5.606438 7.152806 25 C 4.981852 7.997008 8.961785 4.468582 6.129248 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650422 3.665983 28 C 7.595435 4.078148 1.344878 4.036067 4.683526 29 C 7.844186 3.617350 2.352990 4.949821 5.155658 30 C 6.931968 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918982 6.822183 4.796761 3.125431 33 H 6.776551 3.411447 5.104302 4.321751 2.136015 34 H 4.098935 4.781197 5.739751 0.978005 3.250546 35 H 2.845900 2.293057 6.231634 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040635 6.851352 37 H 4.423416 8.746482 11.360318 6.573825 7.304392 38 H 6.770045 10.822213 12.672827 7.979120 8.813145 39 H 7.122443 9.754993 9.734841 5.794629 7.480915 40 H 4.926433 7.376978 7.951926 3.621683 5.633281 41 H 6.560960 4.513716 2.589530 2.251255 3.783079 42 H 8.877646 4.504696 2.597853 5.994216 6.125095 43 H 7.374418 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316471 6.159688 3.361969 2.072170 45 H 3.497462 3.846187 6.772743 2.721006 2.044631 46 H 4.208446 4.651658 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572839 3.945900 5.962666 48 H 4.611362 3.467376 4.882057 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195201 11.291037 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976959 0.000000 11 C 2.203530 1.322417 5.676942 11.357498 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295835 14 C 4.612206 5.903746 2.477551 10.051255 5.733745 15 C 5.743682 6.945889 3.172146 10.364902 6.792778 16 C 4.718314 6.437762 1.305080 8.894082 5.991810 17 C 6.039415 8.044846 2.306741 7.760519 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261962 10.414770 6.486625 1.163221 9.128205 20 C 5.644371 7.883930 2.462906 5.393102 6.870757 21 C 6.556429 8.807999 3.732667 4.832395 7.737543 22 C 7.281669 9.533460 4.877861 3.510316 8.356359 23 C 7.207973 9.424024 5.089848 2.592209 8.192293 24 C 6.386214 8.563563 4.252124 3.510804 7.374335 25 C 5.553138 7.755991 2.871228 4.833460 6.673567 26 C 4.022951 4.382452 4.426895 11.345026 4.658968 27 C 4.396857 4.502873 5.181690 11.508516 4.787256 28 C 5.482420 5.080286 6.531170 12.821388 5.634387 29 C 6.175040 5.529957 7.207921 13.914758 6.305154 30 C 5.915514 5.427865 6.690447 13.789893 6.207721 31 C 4.908445 4.873114 5.365948 12.571722 5.433840 32 H 2.101074 2.151185 6.371510 9.685062 1.081949 33 H 3.232396 2.149346 6.170077 12.300219 3.147146 34 H 3.262997 5.058655 1.906682 8.163000 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909618 8.932974 3.350807 7.717456 8.208696 37 H 6.923290 9.125801 4.073572 5.635902 8.126782 38 H 8.111503 10.342265 5.835941 3.493278 9.153663 39 H 6.646502 8.714846 4.891955 3.494492 7.516625 40 H 5.143520 7.243525 2.525530 5.647320 6.242338 41 H 4.188433 4.577607 4.923455 10.698694 4.595742 42 H 7.122887 6.256775 8.280926 14.915693 7.130762 43 H 6.712479 6.093369 7.452642 14.704488 6.974864 44 H 3.262901 3.954970 4.085792 10.978688 4.118102 45 H 2.525562 4.187328 2.767147 9.223511 3.752844 46 H 5.648033 6.985946 2.990064 9.638146 6.684027 47 H 6.642926 7.932706 3.470417 10.546507 7.753031 48 H 6.086542 6.954891 4.179175 11.326855 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395021 8.971960 8.927802 8.919858 9.263327 20 C 7.400797 5.369048 5.282675 4.933505 5.478242 21 C 8.387370 6.411947 6.528226 6.146273 6.769011 22 C 9.269607 7.492039 7.594789 7.344567 7.885154 23 C 9.276115 7.683372 7.628822 7.543308 7.934233 24 C 8.393918 6.839675 6.597725 6.598998 6.872927 25 C 7.415359 5.641204 5.342535 5.237033 5.562491 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588086 2.534633 3.622767 3.664267 28 C 4.416885 4.729876 3.809715 4.770086 4.655180 29 C 4.715340 5.090188 4.354571 5.125929 5.093296 30 C 4.371714 4.400236 3.851725 4.424439 4.633990 31 C 3.675739 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601928 4.874270 5.925668 34 H 4.415383 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876958 4.951734 5.671624 37 H 8.626131 6.565042 6.820629 6.312882 7.046717 38 H 10.104659 8.352793 8.556338 8.275264 8.863508 39 H 8.646904 7.296817 6.938833 7.074679 7.214806 40 H 6.870055 5.155185 4.626927 4.613642 4.791260 41 H 4.048354 3.828856 2.726278 3.862660 3.817574 42 H 5.548018 6.138495 5.438463 6.176490 6.056581 43 H 5.012787 5.081096 4.701141 5.099710 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161961 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365226 28 C 6.126772 8.529386 7.903098 11.853124 8.744972 29 C 6.579275 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769960 32 H 6.778148 7.957512 7.075129 8.929948 7.175040 33 H 5.731468 7.623102 7.225669 11.307620 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741403 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634031 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752243 6.897215 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787646 8.671978 13.627039 9.876253 44 H 3.379672 5.139489 5.008742 9.885172 6.130639 45 H 2.556775 3.927374 3.540338 8.132689 4.485851 46 H 2.766980 4.796040 4.187495 8.573708 5.083853 47 H 2.690401 4.482068 4.395356 9.435930 5.582071 48 H 3.436364 5.706829 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030880 7.922142 6.712028 27 C 8.697885 9.605018 9.358669 8.136331 7.052385 28 C 10.081131 10.988224 10.717048 9.472514 8.413213 29 C 10.846604 11.853376 11.708250 10.518013 9.377274 30 C 10.332291 11.439229 11.457123 10.361440 9.131450 31 C 8.978970 10.109922 10.189648 9.146658 7.884821 32 H 7.951005 8.403069 8.135504 7.371899 6.861245 33 H 9.105937 10.073237 10.138289 9.240078 8.181402 34 H 5.102821 5.998502 5.846029 4.729601 3.535333 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247275 9.039777 8.662337 7.388232 6.405614 42 H 11.923661 12.919324 12.745114 11.534165 10.415428 43 H 11.065173 12.224309 12.324941 11.274799 10.012091 44 H 7.095144 8.253879 8.567170 7.791003 6.554635 45 H 5.426218 6.526796 6.825641 6.107241 4.917452 46 H 6.440599 7.428206 7.307457 6.150575 4.919994 47 H 6.779497 7.936321 8.091868 7.127213 5.814838 48 H 7.831907 8.934949 8.934951 7.822166 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615439 6.434931 7.196471 7.206200 33 H 3.175252 3.709730 4.123627 4.110887 3.623962 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340670 9.143704 10.514337 11.166398 10.527592 38 H 10.055520 10.629023 12.014600 12.850494 12.390237 39 H 8.144236 8.173381 9.454826 10.592492 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438185 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774903 3.474304 0.000000 36 H 7.861104 8.762339 8.544101 5.215459 5.207899 37 H 9.150529 8.406407 9.278479 5.631177 6.818200 38 H 11.044687 9.158235 10.911223 7.021990 8.942649 39 H 9.440828 7.425747 9.519100 5.018927 8.084033 40 H 7.126594 6.496682 7.598533 2.751789 5.630509 41 H 3.369662 5.280071 4.272414 3.172681 4.523885 42 H 3.390750 7.977531 4.877963 6.933500 6.066761 43 H 2.136516 7.994229 4.119916 6.556854 4.579255 44 H 2.813415 5.156330 2.673269 3.645020 2.556164 45 H 4.109554 4.603392 3.784968 2.558646 3.023073 46 H 4.246819 7.427317 6.271318 2.645509 3.063039 47 H 4.425964 8.601979 6.839897 3.873591 2.512080 48 H 3.062080 7.887297 5.749820 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803807 10.085507 7.323680 5.425293 42 H 11.096166 12.249442 13.921827 11.567023 9.485179 43 H 9.734941 11.177527 13.144236 11.543291 9.235504 44 H 6.030370 7.107137 9.061149 8.306129 6.113395 45 H 4.832733 5.528895 7.345075 6.678415 4.606678 46 H 5.806957 6.876194 8.453102 6.377286 4.041493 47 H 5.372177 6.964974 8.864996 7.545904 5.158565 48 H 6.702978 8.111887 9.923967 8.087159 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996543 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896078 6.869822 5.981175 4.904675 4.824806 48 H 3.557382 5.128037 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609483735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000026 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000071 0.000000772 0.000000328 2 9 0.000000261 0.000001139 0.000000659 3 9 -0.000000493 0.000000324 -0.000000132 4 8 -0.000000135 0.000000014 -0.000000303 5 7 0.000000777 -0.000000038 0.000000220 6 7 0.000000864 -0.000000684 0.000000296 7 7 0.000000915 -0.000000552 0.000000276 8 7 -0.000000254 0.000000157 -0.000000001 9 7 -0.000000461 -0.000002042 -0.000001216 10 6 0.000000947 -0.000000874 0.000000207 11 6 0.000000947 -0.000000039 0.000000506 12 6 0.000000519 0.000000094 0.000000354 13 6 0.000000055 0.000000412 0.000000161 14 6 -0.000000202 0.000000652 0.000000203 15 6 -0.000000669 0.000000794 0.000000012 16 6 -0.000000112 0.000000364 0.000000064 17 6 0.000000059 0.000000358 0.000000066 18 6 -0.000000115 -0.000000178 -0.000000026 19 6 -0.000000078 -0.000001913 -0.000000730 20 6 -0.000000192 -0.000000446 -0.000000296 21 6 -0.000000036 -0.000000613 -0.000000442 22 6 -0.000000170 -0.000000972 -0.000000485 23 6 -0.000000458 -0.000001218 -0.000000831 24 6 -0.000000489 -0.000001140 -0.000000988 25 6 -0.000000443 -0.000000724 -0.000000522 26 6 0.000000031 0.000000492 0.000000276 27 6 -0.000000231 0.000000330 0.000000006 28 6 -0.000000307 0.000000509 0.000000098 29 6 -0.000000129 0.000000899 0.000000337 30 6 0.000000088 0.000001094 0.000000501 31 6 0.000000129 0.000000940 0.000000452 32 1 0.000001084 -0.000001169 0.000000084 33 1 0.000000966 0.000000165 0.000000674 34 1 -0.000000220 -0.000000177 -0.000000060 35 1 -0.000000043 0.000000969 0.000000423 36 1 0.000000065 0.000000321 0.000000178 37 1 0.000000169 -0.000000413 -0.000000104 38 1 0.000000077 -0.000001161 -0.000000465 39 1 -0.000000609 -0.000001395 -0.000000944 40 1 -0.000000541 -0.000000649 -0.000000563 41 1 -0.000000344 0.000000023 -0.000000178 42 1 -0.000000179 0.000001026 0.000000374 43 1 0.000000186 0.000001398 0.000000742 44 1 0.000000680 0.000000463 0.000000582 45 1 0.000000556 0.000000081 0.000000380 46 1 -0.000000838 0.000000550 -0.000000233 47 1 -0.000000835 0.000001046 0.000000003 48 1 -0.000000723 0.000001014 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000619 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 0.000000054 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= 2.46D-11 DEPred=-9.21D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00270 0.00303 0.00402 0.00491 Eigenvalues --- 0.00803 0.00946 0.01217 0.01387 0.01623 Eigenvalues --- 0.01796 0.01913 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02172 0.02178 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02297 0.02400 Eigenvalues --- 0.02484 0.02503 0.03118 0.04615 0.04631 Eigenvalues --- 0.04920 0.05100 0.05418 0.05540 0.05582 Eigenvalues --- 0.05743 0.05998 0.06582 0.06685 0.07082 Eigenvalues --- 0.07440 0.08514 0.08565 0.09807 0.12593 Eigenvalues --- 0.14902 0.15544 0.15805 0.15889 0.15953 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16083 0.16149 0.16861 0.18437 Eigenvalues --- 0.18862 0.19314 0.20657 0.22026 0.22133 Eigenvalues --- 0.22510 0.22916 0.23166 0.23366 0.23855 Eigenvalues --- 0.24106 0.24612 0.24735 0.24897 0.24967 Eigenvalues --- 0.25076 0.25155 0.25795 0.26006 0.26999 Eigenvalues --- 0.27503 0.29106 0.29440 0.29552 0.31032 Eigenvalues --- 0.32226 0.33462 0.34437 0.34488 0.34536 Eigenvalues --- 0.34616 0.34719 0.34815 0.35073 0.35328 Eigenvalues --- 0.35414 0.35462 0.35473 0.35493 0.35514 Eigenvalues --- 0.35684 0.35909 0.35969 0.36388 0.36675 Eigenvalues --- 0.39775 0.40173 0.40974 0.41727 0.42325 Eigenvalues --- 0.42877 0.44045 0.45371 0.45682 0.46572 Eigenvalues --- 0.46782 0.46813 0.47428 0.47539 0.47789 Eigenvalues --- 0.47996 0.48224 0.49147 0.51293 0.51991 Eigenvalues --- 0.52312 0.53636 0.54455 0.56098 0.59256 Eigenvalues --- 0.62903 0.67549 1.25878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.15353508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81434433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000033 0.000004 NO Predicted change in Energy=-2.003189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979604 6.699424 2 9 0 -1.992927 10.817310 2.789999 3 9 0 2.391730 9.344676 -0.041136 4 8 0 1.083767 8.428162 4.480960 5 7 0 1.110807 11.214839 5.090537 6 7 0 2.125984 10.941476 5.938218 7 7 0 2.680482 12.652132 4.565145 8 7 0 -0.489386 7.380077 6.492346 9 7 0 3.766333 4.199548 11.972102 10 6 0 3.039758 11.828170 5.583315 11 6 0 1.458903 12.232390 4.281689 12 6 0 -0.109655 10.439070 5.114311 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344639 4.379810 15 6 0 -1.369922 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183654 7.277687 8.054405 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681597 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362736 10.063661 22 6 0 0.820025 5.786841 10.912814 23 6 0 2.016295 5.273464 10.389818 24 6 0 2.265847 5.345424 9.012161 25 6 0 1.325409 5.920729 8.171870 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303374 9.709078 0.659854 29 6 0 0.339656 10.492829 0.044277 30 6 0 -0.778884 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997560 11.885228 6.083289 33 1 0 0.800370 12.633065 3.523750 34 1 0 0.898007 7.980125 5.330225 35 1 0 -2.210836 8.979657 4.144127 36 1 0 -2.733846 7.070073 8.960989 37 1 0 -1.020657 6.776127 10.485703 38 1 0 0.630847 5.739568 11.979782 39 1 0 3.190757 4.948352 8.607659 40 1 0 1.513871 5.969546 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462840 10.805722 -0.986422 43 1 0 -1.565310 11.471707 0.356970 44 1 0 -0.941798 11.087774 4.836468 45 1 0 -0.251479 10.115225 6.146731 46 1 0 -0.490340 6.497004 3.635661 47 1 0 -2.265406 6.519774 3.637627 48 1 0 -1.371608 7.427549 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795844 0.000000 5 N 5.447147 3.883770 5.610021 2.852697 0.000000 6 N 5.939290 5.185762 6.194600 3.086512 1.350509 7 N 7.633125 5.325267 5.678069 4.516470 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385326 9 N 9.349188 12.699404 13.140767 9.010802 10.179493 10 C 7.219425 5.844003 6.182405 4.074450 2.083232 11 C 6.595970 4.017800 5.281654 3.827869 1.345665 12 C 4.088681 3.015328 5.833803 2.422630 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008599 5.879161 2.439854 3.848552 15 C 3.715534 3.808570 5.597441 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525983 4.976860 5.927829 18 C 2.543211 6.359073 8.775228 4.071883 5.348032 19 C 8.188816 11.582906 12.241455 7.976196 9.179801 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699233 8.734563 10.828688 6.071162 7.054550 22 C 6.073791 9.959841 11.624003 6.958080 7.965339 23 C 6.764638 10.225719 11.203594 6.762864 8.012630 24 C 6.297180 9.316329 9.898083 5.606457 7.152852 25 C 4.981850 7.997024 8.961803 4.468605 6.129296 26 C 5.268033 2.374853 3.627100 2.359879 3.018026 27 C 6.424978 3.624343 2.348518 2.650420 3.665978 28 C 7.595435 4.078148 1.344877 4.036065 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155649 30 C 6.931965 2.343692 3.610253 4.800009 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007340 6.918969 6.822146 4.796764 3.125431 33 H 6.776523 3.411432 5.104345 4.321779 2.136015 34 H 4.098935 4.781199 5.739750 0.978006 3.250555 35 H 2.845899 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605828 6.040632 6.851339 37 H 4.423417 8.746446 11.360289 6.573793 7.304322 38 H 6.770047 10.822188 12.672804 7.979098 8.813095 39 H 7.122440 9.755020 9.734873 5.794664 7.480989 40 H 4.926428 7.377010 7.951962 3.621733 5.633368 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877645 4.504696 2.597853 5.994215 6.125085 43 H 7.374414 2.555528 4.510091 5.769581 5.443734 44 H 4.150497 2.316475 6.159693 3.361969 2.072169 45 H 3.497452 3.846195 6.772739 2.721002 2.044632 46 H 4.208454 4.651661 5.471233 2.630915 5.190212 47 H 3.463497 4.388797 6.572845 3.945899 5.962667 48 H 4.611368 3.467380 4.882062 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446451 0.000000 9 N 9.195221 11.291071 7.632473 0.000000 10 C 1.321805 1.358184 5.750368 9.976993 0.000000 11 C 2.203530 1.322417 5.676951 11.357519 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297843 4.422842 2.970392 10.011490 4.295835 14 C 4.612207 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945897 3.172144 10.364900 6.792779 16 C 4.718323 6.437766 1.305080 8.894082 5.991819 17 C 6.039418 8.044838 2.306741 7.760518 7.355081 18 C 5.253648 7.379263 1.378673 6.862442 6.561263 19 C 8.261982 10.414801 6.486625 1.163221 9.128238 20 C 5.644383 7.883942 2.462906 5.393102 6.870774 21 C 6.556400 8.807965 3.732662 4.832395 7.737516 22 C 7.281647 9.533437 4.877858 3.510317 8.356341 23 C 7.207991 9.424050 5.089848 2.592210 8.192321 24 C 6.386273 8.563636 4.252128 3.510804 7.374410 25 C 5.553199 7.756061 2.871233 4.833461 6.673641 26 C 4.022934 4.382452 4.426895 11.345027 4.658955 27 C 4.396833 4.502878 5.181691 11.508518 4.787239 28 C 5.482392 5.080284 6.531171 12.821390 5.634363 29 C 6.175014 5.529946 7.207922 13.914760 6.305128 30 C 5.915494 5.427849 6.690447 13.789895 6.207698 31 C 4.908430 4.873102 5.365948 12.571723 5.433823 32 H 2.101074 2.151185 6.371530 9.685106 1.081949 33 H 3.232397 2.149346 6.170082 12.300237 3.147146 34 H 3.263002 5.058677 1.906683 8.163001 4.411191 35 H 5.086797 6.131013 3.322074 10.947748 6.144431 36 H 6.909620 8.932960 3.350806 7.717451 8.208695 37 H 6.923229 9.125726 4.073562 5.635904 8.126717 38 H 8.111459 10.342214 5.835936 3.493279 9.153618 39 H 6.646592 8.714960 4.891962 3.494492 7.516738 40 H 5.143622 7.243641 2.525540 5.647321 6.242456 41 H 4.188408 4.577621 4.923456 10.698696 4.595730 42 H 7.122859 6.256761 8.280927 14.915695 7.130733 43 H 6.712461 6.093348 7.452642 14.704489 6.974841 44 H 3.262904 3.954965 4.085783 10.978681 4.118101 45 H 2.525568 4.187327 2.767144 9.223502 3.752847 46 H 5.648030 6.985961 2.990061 9.638144 6.684032 47 H 6.642926 7.932712 3.470416 10.546506 7.753035 48 H 6.086534 6.954896 4.179173 11.326853 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214616 4.789568 4.817662 3.915578 4.672506 18 C 6.681402 4.387817 4.270030 3.670743 4.346645 19 C 10.395040 8.971957 8.927803 8.919858 9.263326 20 C 7.400801 5.369039 5.282672 4.933504 5.478243 21 C 8.387332 6.411908 6.528206 6.146267 6.769018 22 C 9.269578 7.492007 7.594772 7.344562 7.885160 23 C 9.276130 7.683367 7.628821 7.543308 7.934232 24 C 8.393975 6.839698 6.597741 6.599002 6.872919 25 C 7.415416 5.641231 5.342553 5.237038 5.562482 26 C 3.319386 2.518484 1.525002 2.538029 2.997903 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416897 4.729875 3.809715 4.770088 4.655185 29 C 4.715342 5.090188 4.354571 5.125930 5.093301 30 C 4.371708 4.400238 3.851725 4.424440 4.633994 31 C 3.675733 3.114047 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601943 4.874273 5.925681 34 H 4.415403 2.666160 1.923663 2.470061 3.065412 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131698 5.747473 5.876952 4.951735 5.671633 37 H 8.626054 6.564978 6.820593 6.312870 7.046728 38 H 10.104605 8.352745 8.556313 8.275256 8.863517 39 H 8.646996 7.296861 6.938863 7.074687 7.214794 40 H 6.870154 5.155242 4.626967 4.613652 4.791243 41 H 4.048377 3.828854 2.726278 3.862662 3.817578 42 H 5.548019 6.138495 5.438463 6.176491 6.056586 43 H 5.012776 5.081098 4.701141 5.099711 5.346365 44 H 2.716853 1.091089 2.189667 2.811058 4.223245 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091925 4.227435 2.788687 2.170469 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290128 6.762853 27 C 4.871988 7.236014 6.550082 10.519085 7.365225 28 C 6.126773 8.529384 7.903097 11.853126 8.744971 29 C 6.579276 8.992574 8.553282 12.906815 9.546380 30 C 5.875479 8.224539 7.967912 12.730617 9.097340 31 C 4.534388 6.862916 6.616150 11.491488 7.769957 32 H 6.778160 7.957521 7.075146 8.929990 7.175064 33 H 5.731464 7.623078 7.225661 11.307635 8.093144 34 H 2.422942 4.172673 3.157569 7.099723 3.771669 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741411 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648070 2.675522 3.408054 39 H 6.187489 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130613 6.268946 9.752245 6.897214 42 H 7.643354 10.059201 9.629523 13.923768 10.616396 43 H 6.521881 8.787642 8.671976 13.627039 9.876251 44 H 3.379661 5.139464 5.008724 9.885164 6.130624 45 H 2.556775 3.927358 3.540326 8.132680 4.485839 46 H 2.766980 4.796047 4.187497 8.573706 5.083854 47 H 2.690402 4.482080 4.395361 9.435929 5.582074 48 H 3.436364 5.706835 5.403155 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030880 7.922159 6.712046 27 C 8.697868 9.605004 9.358670 8.136349 7.052403 28 C 10.081115 10.988209 10.717048 9.472532 8.413231 29 C 10.846587 11.853362 11.708250 10.518029 9.377291 30 C 10.332273 11.439214 11.457123 10.361455 9.131467 31 C 8.978951 10.109906 10.189647 9.146673 7.884838 32 H 7.950985 8.403057 8.135541 7.371985 6.861328 33 H 9.105895 10.073204 10.138299 9.240130 8.181452 34 H 5.102805 5.998489 5.846030 4.729618 3.535354 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932183 4.252799 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662338 7.388251 6.405634 42 H 11.923644 12.919310 12.745115 11.534182 10.415445 43 H 11.065155 12.224294 12.324940 11.274814 10.012106 44 H 7.095100 8.253841 8.567159 7.791019 6.554654 45 H 5.426174 6.526758 6.825631 6.107259 4.917475 46 H 6.440607 7.428212 7.307455 6.150565 4.919982 47 H 6.779514 7.936335 8.091868 7.127198 5.814822 48 H 7.831912 8.934952 8.934950 7.822159 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626962 5.615415 6.434898 7.196437 7.206172 33 H 3.175273 3.709768 4.123665 4.110912 3.623972 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302168 8.312331 9.600642 10.033416 9.220820 37 H 8.340636 9.143672 10.514306 11.166365 10.527558 38 H 10.055495 10.628999 12.014577 12.850470 12.390212 39 H 8.144267 8.173414 9.454857 10.592522 10.577957 40 H 5.893169 6.116862 7.454676 8.467404 8.313504 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997357 4.938188 4.996117 4.060394 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726377 5.636930 5.956819 5.402242 48 H 2.666390 3.192215 3.926272 4.231996 3.842710 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042238 4.992268 0.000000 35 H 2.835495 7.123684 4.774895 3.474304 0.000000 36 H 7.861099 8.762346 8.544070 5.215457 5.207898 37 H 9.150494 8.406347 9.278398 5.631149 6.818186 38 H 11.044662 9.158194 10.911165 7.021971 8.942640 39 H 9.440857 7.425875 9.519186 5.018957 8.084042 40 H 7.126628 6.496808 7.598624 2.751838 5.630520 41 H 3.369662 5.280050 4.272456 3.172679 4.523886 42 H 3.390750 7.977493 4.877987 6.933498 6.066761 43 H 2.136516 7.994201 4.119913 6.556854 4.579255 44 H 2.813421 5.156331 2.673257 3.645018 2.556160 45 H 4.109558 4.603397 3.784962 2.558642 3.023081 46 H 4.246824 7.427320 6.271340 2.645506 3.063039 47 H 4.425967 8.601983 6.839904 3.873589 2.512080 48 H 3.062084 7.887290 5.749836 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312180 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472219 0.000000 41 H 8.207643 8.803777 10.085485 7.323714 5.425335 42 H 11.096164 12.249411 13.921803 11.567053 9.485212 43 H 9.734937 11.177493 13.144210 11.543319 9.235535 44 H 6.030342 7.107065 9.061095 8.306166 6.113442 45 H 4.832716 5.528824 7.345022 6.678453 4.606731 46 H 5.806965 6.876207 8.453113 6.377269 4.041469 47 H 5.372191 6.965002 8.865018 7.545879 5.158531 48 H 6.702986 8.111894 9.923973 8.087149 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996550 4.538951 0.000000 45 H 4.566479 7.202008 6.089953 1.771774 0.000000 46 H 3.494501 6.390404 6.054176 4.766647 4.410675 47 H 4.896083 6.869827 5.981178 4.904670 4.824809 48 H 3.557384 5.128043 4.538494 4.413757 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607978890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000035 0.000007 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000078 0.000000707 0.000000442 2 9 0.000000412 0.000001074 0.000000683 3 9 -0.000000431 0.000000291 -0.000000173 4 8 -0.000000101 -0.000000140 -0.000000114 5 7 0.000000687 -0.000000279 0.000000466 6 7 0.000000681 -0.000000490 0.000000114 7 7 0.000001321 -0.000000530 0.000000392 8 7 -0.000000168 0.000000021 -0.000000223 9 7 -0.000000422 -0.000002086 -0.000001180 10 6 0.000000933 -0.000000789 0.000000159 11 6 0.000000822 -0.000000242 0.000000516 12 6 0.000000609 0.000000215 0.000000314 13 6 0.000000016 0.000000397 0.000000162 14 6 -0.000000207 0.000000528 0.000000168 15 6 -0.000000683 0.000000912 0.000000002 16 6 -0.000000147 0.000000570 0.000000218 17 6 -0.000000125 0.000000335 0.000000088 18 6 -0.000000138 0.000000043 -0.000000038 19 6 -0.000000467 -0.000001623 -0.000001085 20 6 -0.000000166 -0.000000483 -0.000000386 21 6 -0.000000017 -0.000000641 -0.000000231 22 6 -0.000000004 -0.000001112 -0.000000552 23 6 -0.000000248 -0.000001355 -0.000000722 24 6 -0.000000459 -0.000001135 -0.000000643 25 6 -0.000000389 -0.000000733 -0.000000573 26 6 -0.000000057 0.000000538 0.000000173 27 6 -0.000000210 0.000000305 0.000000028 28 6 -0.000000350 0.000000544 0.000000083 29 6 -0.000000090 0.000000883 0.000000284 30 6 0.000000049 0.000001091 0.000000606 31 6 0.000000013 0.000000942 0.000000497 32 1 0.000001052 -0.000001167 0.000000071 33 1 0.000000923 0.000000239 0.000000566 34 1 -0.000000174 -0.000000163 -0.000000093 35 1 -0.000000036 0.000000989 0.000000393 36 1 0.000000000 0.000000289 0.000000151 37 1 0.000000131 -0.000000473 -0.000000100 38 1 0.000000019 -0.000001180 -0.000000521 39 1 -0.000000634 -0.000001325 -0.000000975 40 1 -0.000000503 -0.000000600 -0.000000586 41 1 -0.000000384 0.000000041 -0.000000189 42 1 -0.000000182 0.000001033 0.000000352 43 1 0.000000187 0.000001402 0.000000728 44 1 0.000000653 0.000000496 0.000000605 45 1 0.000000543 0.000000059 0.000000312 46 1 -0.000000813 0.000000547 -0.000000221 47 1 -0.000000810 0.000001062 0.000000004 48 1 -0.000000715 0.000000993 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000617 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 0.000000051 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= 1.64D-11 DEPred=-2.00D-11 R=-8.17D-01 Trust test=-8.17D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00254 0.00307 0.00399 0.00521 Eigenvalues --- 0.00798 0.00941 0.01187 0.01404 0.01622 Eigenvalues --- 0.01797 0.01911 0.02041 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02187 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02297 0.02398 Eigenvalues --- 0.02485 0.02502 0.03110 0.04612 0.04633 Eigenvalues --- 0.04874 0.05093 0.05428 0.05539 0.05580 Eigenvalues --- 0.05765 0.05981 0.06574 0.06689 0.07088 Eigenvalues --- 0.07441 0.08527 0.08568 0.09793 0.12598 Eigenvalues --- 0.14919 0.15541 0.15797 0.15878 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16082 0.16153 0.16869 0.18353 Eigenvalues --- 0.18853 0.19323 0.20606 0.22015 0.22086 Eigenvalues --- 0.22442 0.22916 0.23157 0.23375 0.23858 Eigenvalues --- 0.24101 0.24598 0.24737 0.24893 0.24969 Eigenvalues --- 0.25076 0.25162 0.25799 0.26001 0.26963 Eigenvalues --- 0.27501 0.29154 0.29444 0.29533 0.31054 Eigenvalues --- 0.32224 0.33475 0.34422 0.34486 0.34533 Eigenvalues --- 0.34598 0.34720 0.34813 0.35086 0.35328 Eigenvalues --- 0.35414 0.35462 0.35473 0.35493 0.35521 Eigenvalues --- 0.35682 0.35924 0.35969 0.36374 0.36680 Eigenvalues --- 0.39768 0.40178 0.40890 0.41728 0.42324 Eigenvalues --- 0.42865 0.44001 0.45369 0.45729 0.46578 Eigenvalues --- 0.46753 0.46813 0.47424 0.47548 0.47794 Eigenvalues --- 0.47994 0.48238 0.49128 0.51209 0.51969 Eigenvalues --- 0.52275 0.53625 0.54426 0.56102 0.59249 Eigenvalues --- 0.62958 0.67513 1.25852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.16436781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85822581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 -0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 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0.01328 -0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.177555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391713 9.344656 -0.041146 4 8 0 1.083763 8.428167 4.480961 5 7 0 1.110818 11.214836 5.090536 6 7 0 2.125978 10.941476 5.938239 7 7 0 2.680520 12.652098 4.565139 8 7 0 -0.489387 7.380090 6.492351 9 7 0 3.766342 4.199561 11.972100 10 6 0 3.039770 11.828152 5.583332 11 6 0 1.458940 12.232366 4.281673 12 6 0 -0.109653 10.439080 5.114305 13 6 0 -0.053142 9.196327 4.182762 14 6 0 -1.352563 8.344650 4.379815 15 6 0 -1.369933 7.119552 3.456026 16 6 0 -1.475389 7.895777 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981161 4.681608 11.262026 20 6 0 0.123593 6.433525 8.681912 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820001 5.786789 10.912807 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265877 5.345489 9.012168 25 6 0 1.325435 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284520 1.974887 28 6 0 1.303361 9.709065 0.659847 29 6 0 0.339644 10.492818 0.044270 30 6 0 -0.778892 10.860403 0.785716 31 6 0 -0.891561 10.436087 2.100025 32 1 0 3.997564 11.885207 6.083320 33 1 0 0.800425 12.633034 3.523714 34 1 0 0.898003 7.980134 5.330228 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020707 6.776023 10.485695 38 1 0 0.630802 5.739470 11.979769 39 1 0 3.190809 4.948464 8.607671 40 1 0 1.513918 5.969650 7.105315 41 1 0 1.961097 8.671640 2.422041 42 1 0 0.462826 10.805707 -0.986430 43 1 0 -1.565317 11.471705 0.356967 44 1 0 -0.941788 11.087791 4.836457 45 1 0 -0.251484 10.115240 6.146726 46 1 0 -0.490351 6.497012 3.635666 47 1 0 -2.265417 6.519785 3.637638 48 1 0 -1.371621 7.427557 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795846 0.000000 5 N 5.447158 3.883777 5.610029 2.852689 0.000000 6 N 5.939287 5.185769 6.194634 3.086517 1.350509 7 N 7.633138 5.325284 5.678067 4.516448 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140764 9.010799 10.179480 10 C 7.219426 5.844017 6.182433 4.074442 2.083233 11 C 6.595990 4.017815 5.281637 3.827845 1.345665 12 C 4.088695 3.015324 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848550 15 C 3.715526 3.808567 5.597435 2.963713 5.059358 16 C 1.737195 4.233895 7.161979 2.932580 4.268815 17 C 1.714619 6.346602 9.525983 4.976863 5.927839 18 C 2.543211 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582906 12.241452 7.976193 9.179790 20 C 3.982842 7.642769 9.471577 4.748527 6.060819 21 C 4.699232 8.734583 10.828703 6.071181 7.054588 22 C 6.073791 9.959858 11.624017 6.958095 7.965370 23 C 6.764639 10.225720 11.203592 6.762863 8.012621 24 C 6.297183 9.316313 9.898063 5.606437 7.152803 25 C 4.981852 7.997007 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650422 3.665983 28 C 7.595435 4.078148 1.344877 4.036067 4.683527 29 C 7.844186 3.617350 2.352990 4.949821 5.155659 30 C 6.931968 2.343692 3.610253 4.800010 4.714669 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007336 6.918984 6.822187 4.796761 3.125431 33 H 6.776553 3.411449 5.104298 4.321748 2.136015 34 H 4.098935 4.781197 5.739751 0.978005 3.250545 35 H 2.845900 2.293058 6.231634 3.357381 4.114007 36 H 2.448585 7.257545 10.605828 6.040635 6.851352 37 H 4.423416 8.746484 11.360319 6.573827 7.304396 38 H 6.770045 10.822215 12.672828 7.979122 8.813148 39 H 7.122443 9.754991 9.734839 5.794628 7.480911 40 H 4.926433 7.376977 7.951923 3.621681 5.633276 41 H 6.560959 4.513716 2.589530 2.251255 3.783079 42 H 8.877646 4.504696 2.597853 5.994216 6.125096 43 H 7.374419 2.555528 4.510091 5.769582 5.443745 44 H 4.150524 2.316470 6.159689 3.361969 2.072170 45 H 3.497462 3.846186 6.772743 2.721006 2.044631 46 H 4.208446 4.651658 5.471225 2.630916 5.190208 47 H 3.463484 4.388795 6.572838 3.945900 5.962666 48 H 4.611361 3.467376 4.882056 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195200 11.291034 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976957 0.000000 11 C 2.203530 1.322417 5.676941 11.357497 2.087278 12 C 2.435018 3.603345 3.376482 10.049094 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295836 14 C 4.612205 5.903746 2.477551 10.051256 5.733744 15 C 5.743682 6.945889 3.172146 10.364901 6.792777 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044846 2.306741 7.760520 7.355078 18 C 5.253638 7.379257 1.378673 6.862442 6.561251 19 C 8.261961 10.414768 6.486625 1.163221 9.128203 20 C 5.644370 7.883929 2.462906 5.393102 6.870755 21 C 6.556430 8.808000 3.732667 4.832395 7.737544 22 C 7.281670 9.533461 4.877862 3.510317 8.356360 23 C 7.207972 9.424022 5.089848 2.592209 8.192291 24 C 6.386211 8.563558 4.252124 3.510804 7.374330 25 C 5.553135 7.755986 2.871228 4.833460 6.673563 26 C 4.022952 4.382453 4.426895 11.345026 4.658969 27 C 4.396859 4.502873 5.181690 11.508516 4.787258 28 C 5.482422 5.080287 6.531170 12.821388 5.634390 29 C 6.175042 5.529959 7.207921 13.914757 6.305157 30 C 5.915516 5.427867 6.690447 13.789893 6.207724 31 C 4.908446 4.873115 5.365948 12.571722 5.433841 32 H 2.101074 2.151185 6.371509 9.685058 1.081949 33 H 3.232396 2.149346 6.170077 12.300218 3.147146 34 H 3.262997 5.058654 1.906682 8.163000 4.411176 35 H 5.086795 6.131017 3.322074 10.947748 6.144431 36 H 6.909617 8.932974 3.350807 7.717456 8.208695 37 H 6.923293 9.125805 4.073572 5.635902 8.126785 38 H 8.111505 10.342268 5.835941 3.493278 9.153665 39 H 6.646498 8.714840 4.891955 3.494492 7.516618 40 H 5.143514 7.243518 2.525529 5.647320 6.242331 41 H 4.188435 4.577606 4.923454 10.698693 4.595744 42 H 7.122889 6.256776 8.280926 14.915693 7.130765 43 H 6.712480 6.093371 7.452642 14.704488 6.974866 44 H 3.262901 3.954970 4.085793 10.978689 4.118102 45 H 2.525561 4.187328 2.767147 9.223512 3.752843 46 H 5.648033 6.985945 2.990063 9.638146 6.684026 47 H 6.642926 7.932705 3.470417 10.546507 7.753031 48 H 6.086542 6.954890 4.179175 11.326855 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214632 4.789585 4.817667 3.915578 4.672499 18 C 6.681404 4.387828 4.270033 3.670743 4.346642 19 C 10.395020 8.971961 8.927803 8.919858 9.263327 20 C 7.400797 5.369049 5.282675 4.933505 5.478242 21 C 8.387372 6.411949 6.528228 6.146273 6.769011 22 C 9.269609 7.492042 7.594790 7.344567 7.885154 23 C 9.276114 7.683373 7.628822 7.543308 7.934233 24 C 8.393915 6.839674 6.597724 6.598997 6.872927 25 C 7.415356 5.641203 5.342534 5.237033 5.562491 26 C 3.319378 2.518484 1.525002 2.538028 2.997899 27 C 3.752885 3.588086 2.534633 3.622767 3.664266 28 C 4.416885 4.729876 3.809715 4.770086 4.655180 29 C 4.715340 5.090188 4.354571 5.125928 5.093296 30 C 4.371714 4.400236 3.851725 4.424439 4.633989 31 C 3.675739 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874270 5.925667 34 H 4.415382 2.666160 1.923663 2.470061 3.065415 35 H 4.905734 2.736073 2.168891 1.093359 2.154217 36 H 8.131719 5.747491 5.876958 4.951734 5.671624 37 H 8.626135 6.565046 6.820631 6.312883 7.046717 38 H 10.104662 8.352796 8.556340 8.275264 8.863507 39 H 8.646899 7.296816 6.938831 7.074678 7.214807 40 H 6.870050 5.155182 4.626925 4.613641 4.791261 41 H 4.048352 3.828856 2.726278 3.862660 3.817573 42 H 5.548018 6.138495 5.438463 6.176490 6.056580 43 H 5.012788 5.081096 4.701141 5.099710 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519083 7.365225 28 C 6.126772 8.529386 7.903098 11.853123 8.744972 29 C 6.579275 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769960 32 H 6.778147 7.957511 7.075127 8.929945 7.175037 33 H 5.731468 7.623104 7.225670 11.307619 8.093146 34 H 2.422941 4.172675 3.157570 7.099722 3.771670 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268946 9.752242 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787646 8.671978 13.627039 9.876253 44 H 3.379673 5.139490 5.008744 9.885173 6.130640 45 H 2.556775 3.927375 3.540339 8.132690 4.485852 46 H 2.766980 4.796040 4.187494 8.573707 5.083853 47 H 2.690400 4.482067 4.395355 9.435930 5.582070 48 H 3.436364 5.706829 5.403153 10.241446 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036282 9.077188 9.030880 7.922141 6.712027 27 C 8.697886 9.605019 9.358669 8.136330 7.052383 28 C 10.081132 10.988224 10.717047 9.472513 8.413211 29 C 10.846605 11.853377 11.708250 10.518012 9.377273 30 C 10.332292 11.439230 11.457123 10.361439 9.131449 31 C 8.978971 10.109923 10.189648 9.146657 7.884820 32 H 7.951005 8.403069 8.135501 7.371893 6.861240 33 H 9.105940 10.073239 10.138288 9.240075 8.181399 34 H 5.102822 5.998503 5.846029 4.729600 3.535332 35 H 6.804433 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289052 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247276 9.039778 8.662336 7.388231 6.405613 42 H 11.923661 12.919325 12.745114 11.534164 10.415427 43 H 11.065174 12.224310 12.324941 11.274798 10.012090 44 H 7.095147 8.253881 8.567171 7.791002 6.554635 45 H 5.426221 6.526798 6.825642 6.107241 4.917451 46 H 6.440598 7.428205 7.307456 6.150575 4.919994 47 H 6.779496 7.936320 8.091868 7.127213 5.814839 48 H 7.831907 8.934948 8.934951 7.822165 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626980 5.615442 6.434934 7.196475 7.206203 33 H 3.175250 3.709727 4.123624 4.110885 3.623961 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340672 9.143706 10.514338 11.166399 10.527594 38 H 10.055522 10.629024 12.014602 12.850495 12.390239 39 H 8.144235 8.173379 9.454824 10.592490 10.577927 40 H 5.893129 6.116821 7.454637 8.467368 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997354 4.938183 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324182 3.653381 4.731827 5.436311 5.219641 47 H 4.007284 4.726372 5.636925 5.956814 5.402239 48 H 2.666387 3.192211 3.926266 4.231990 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835495 7.123683 4.774904 3.474304 0.000000 36 H 7.861104 8.762337 8.544103 5.215459 5.207899 37 H 9.150531 8.406409 9.278484 5.631178 6.818201 38 H 11.044689 9.158236 10.911226 7.021992 8.942650 39 H 9.440827 7.425740 9.519095 5.018926 8.084032 40 H 7.126592 6.496675 7.598528 2.751787 5.630508 41 H 3.369662 5.280074 4.272410 3.172681 4.523885 42 H 3.390750 7.977535 4.877961 6.933499 6.066761 43 H 2.136516 7.994232 4.119916 6.556854 4.579255 44 H 2.813415 5.156330 2.673271 3.645021 2.556165 45 H 4.109554 4.603392 3.784969 2.558646 3.023073 46 H 4.246819 7.427317 6.271316 2.645509 3.063039 47 H 4.425964 8.601979 6.839896 3.873591 2.512080 48 H 3.062080 7.887298 5.749818 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803808 10.085508 7.323678 5.425291 42 H 11.096166 12.249444 13.921828 11.567021 9.485177 43 H 9.734941 11.177529 13.144237 11.543289 9.235502 44 H 6.030371 7.107141 9.061152 8.306128 6.113393 45 H 4.832734 5.528899 7.345079 6.678414 4.606675 46 H 5.806956 6.876193 8.453101 6.377286 4.041494 47 H 5.372177 6.964973 8.864994 7.545905 5.158567 48 H 6.702978 8.111887 9.923966 8.087159 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996543 4.538943 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766650 4.410676 47 H 4.896078 6.869821 5.981175 4.904675 4.824806 48 H 3.557381 5.128037 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609656175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000037 -0.000008 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 822. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000103 0.000000770 0.000000319 2 9 0.000000263 0.000001140 0.000000652 3 9 -0.000000489 0.000000328 -0.000000144 4 8 -0.000000142 0.000000022 -0.000000359 5 7 0.000000826 -0.000000005 0.000000224 6 7 0.000000861 -0.000000646 0.000000275 7 7 0.000000895 -0.000000488 0.000000170 8 7 -0.000000352 0.000000181 -0.000000028 9 7 -0.000000438 -0.000002060 -0.000001193 10 6 0.000000907 -0.000000994 0.000000305 11 6 0.000000910 -0.000000085 0.000000557 12 6 0.000000564 0.000000042 0.000000354 13 6 0.000000090 0.000000480 0.000000149 14 6 -0.000000211 0.000000635 0.000000221 15 6 -0.000000659 0.000000783 0.000000013 16 6 -0.000000018 0.000000348 0.000000069 17 6 0.000000061 0.000000371 0.000000048 18 6 -0.000000098 -0.000000190 -0.000000012 19 6 -0.000000246 -0.000001808 -0.000000887 20 6 -0.000000197 -0.000000435 -0.000000285 21 6 -0.000000028 -0.000000633 -0.000000409 22 6 -0.000000023 -0.000001029 -0.000000544 23 6 -0.000000416 -0.000001248 -0.000000753 24 6 -0.000000526 -0.000001145 -0.000000872 25 6 -0.000000373 -0.000000755 -0.000000508 26 6 0.000000043 0.000000477 0.000000276 27 6 -0.000000235 0.000000334 0.000000004 28 6 -0.000000317 0.000000493 0.000000134 29 6 -0.000000123 0.000000909 0.000000315 30 6 0.000000082 0.000001096 0.000000500 31 6 0.000000123 0.000000943 0.000000461 32 1 0.000001097 -0.000001148 0.000000079 33 1 0.000000983 0.000000167 0.000000674 34 1 -0.000000236 -0.000000189 -0.000000000 35 1 -0.000000038 0.000000980 0.000000421 36 1 0.000000075 0.000000310 0.000000195 37 1 0.000000146 -0.000000409 -0.000000112 38 1 0.000000059 -0.000001164 -0.000000494 39 1 -0.000000630 -0.000001369 -0.000000945 40 1 -0.000000551 -0.000000635 -0.000000576 41 1 -0.000000345 0.000000029 -0.000000183 42 1 -0.000000179 0.000001023 0.000000376 43 1 0.000000183 0.000001399 0.000000741 44 1 0.000000672 0.000000468 0.000000564 45 1 0.000000548 0.000000097 0.000000383 46 1 -0.000000846 0.000000556 -0.000000237 47 1 -0.000000843 0.000001037 0.000000001 48 1 -0.000000726 0.000001014 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000048 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -2.68D-11 DEPred=-2.18D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00263 0.00304 0.00400 0.00498 Eigenvalues --- 0.00801 0.00944 0.01210 0.01392 0.01624 Eigenvalues --- 0.01796 0.01914 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02187 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02297 0.02399 Eigenvalues --- 0.02485 0.02503 0.03118 0.04617 0.04632 Eigenvalues --- 0.04908 0.05102 0.05422 0.05540 0.05582 Eigenvalues --- 0.05755 0.05994 0.06575 0.06692 0.07086 Eigenvalues --- 0.07437 0.08523 0.08567 0.09808 0.12597 Eigenvalues --- 0.14916 0.15549 0.15807 0.15886 0.15954 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16085 0.16151 0.16858 0.18419 Eigenvalues --- 0.18871 0.19309 0.20682 0.22023 0.22127 Eigenvalues --- 0.22475 0.22919 0.23156 0.23367 0.23854 Eigenvalues --- 0.24092 0.24622 0.24739 0.24892 0.24967 Eigenvalues --- 0.25077 0.25150 0.25796 0.26005 0.26985 Eigenvalues --- 0.27490 0.29126 0.29443 0.29554 0.31048 Eigenvalues --- 0.32244 0.33463 0.34438 0.34489 0.34534 Eigenvalues --- 0.34607 0.34716 0.34815 0.35100 0.35329 Eigenvalues --- 0.35414 0.35463 0.35472 0.35493 0.35520 Eigenvalues --- 0.35685 0.35915 0.35969 0.36381 0.36683 Eigenvalues --- 0.39770 0.40193 0.40924 0.41726 0.42328 Eigenvalues --- 0.42880 0.44044 0.45369 0.45733 0.46571 Eigenvalues --- 0.46786 0.46812 0.47447 0.47542 0.47803 Eigenvalues --- 0.47996 0.48244 0.49166 0.51248 0.51927 Eigenvalues --- 0.52285 0.53626 0.54403 0.56080 0.59267 Eigenvalues --- 0.62955 0.67538 1.25873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.41889665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81433466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.178554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344671 -0.041138 4 8 0 1.083765 8.428163 4.480960 5 7 0 1.110811 11.214837 5.090537 6 7 0 2.125984 10.941473 5.938223 7 7 0 2.680494 12.652121 4.565143 8 7 0 -0.489387 7.380081 6.492347 9 7 0 3.766336 4.199554 11.972102 10 6 0 3.039763 11.828163 5.583319 11 6 0 1.458913 12.232383 4.281686 12 6 0 -0.109654 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344642 4.379811 15 6 0 -1.369927 7.119545 3.456021 16 6 0 -1.475388 7.895768 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772207 19 6 0 2.981157 4.681602 11.262027 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110595 6.362720 10.063659 22 6 0 0.820018 5.786827 10.912812 23 6 0 2.016296 5.273468 10.389818 24 6 0 2.265856 5.345445 9.012163 25 6 0 1.325417 5.920747 8.171872 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659853 29 6 0 0.339653 10.492827 0.044275 30 6 0 -0.778886 10.860407 0.785719 31 6 0 -0.891557 10.436087 2.100026 32 1 0 3.997563 11.885219 6.083296 33 1 0 0.800385 12.633057 3.523742 34 1 0 0.898005 7.980127 5.330226 35 1 0 -2.210837 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020672 6.776096 10.485700 38 1 0 0.630833 5.739540 11.979778 39 1 0 3.190773 4.948387 8.607664 40 1 0 1.513885 5.969577 7.105305 41 1 0 1.961104 8.671647 2.422045 42 1 0 0.462837 10.805719 -0.986424 43 1 0 -1.565312 11.471708 0.356970 44 1 0 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6.346598 9.525983 4.976861 5.927832 18 C 2.543212 6.359075 8.775228 4.071883 5.348032 19 C 8.188816 11.582905 12.241454 7.976195 9.179795 20 C 3.982842 7.642766 9.471577 4.748526 6.060819 21 C 4.699232 8.734568 10.828692 6.071168 7.054560 22 C 6.073791 9.959845 11.624007 6.958084 7.965346 23 C 6.764638 10.225719 11.203593 6.762863 8.012625 24 C 6.297181 9.316324 9.898077 5.606451 7.152835 25 C 4.981851 7.997019 8.961797 4.468597 6.129280 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650420 3.665979 28 C 7.595435 4.078148 1.344878 4.036065 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931967 2.343692 3.610253 4.800009 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682267 32 H 8.007342 6.918974 6.822154 4.796763 3.125431 33 H 6.776532 3.411437 5.104334 4.321772 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250552 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605828 6.040633 6.851344 37 H 4.423417 8.746457 11.360297 6.573803 7.304343 38 H 6.770046 10.822195 12.672811 7.979104 8.813109 39 H 7.122441 9.755011 9.734863 5.794653 7.480964 40 H 4.926430 7.377000 7.951950 3.621717 5.633340 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125088 43 H 7.374416 2.555528 4.510091 5.769581 5.443737 44 H 4.150506 2.316475 6.159692 3.361969 2.072169 45 H 3.497457 3.846193 6.772740 2.721004 2.044632 46 H 4.208451 4.651660 5.471231 2.630915 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882061 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195212 11.291058 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976980 0.000000 11 C 2.203530 1.322417 5.676947 11.357510 2.087278 12 C 2.435019 3.603345 3.376479 10.049089 3.473956 13 C 3.297844 4.422840 2.970391 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051256 5.733746 15 C 5.743680 6.945894 3.172146 10.364902 6.792778 16 C 4.718321 6.437765 1.305080 8.894082 5.991817 17 C 6.039418 8.044841 2.306741 7.760518 7.355082 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261973 10.414789 6.486625 1.163221 9.128225 20 C 5.644378 7.883937 2.462906 5.393102 6.870767 21 C 6.556408 8.807975 3.732663 4.832395 7.737523 22 C 7.281652 9.533443 4.877859 3.510317 8.356345 23 C 7.207983 9.424040 5.089848 2.592210 8.192310 24 C 6.386252 8.563611 4.252127 3.510804 7.374384 25 C 5.553178 7.756038 2.871232 4.833460 6.673616 26 C 4.022939 4.382451 4.426895 11.345026 4.658958 27 C 4.396839 4.502875 5.181690 11.508517 4.787243 28 C 5.482399 5.080284 6.531170 12.821389 5.634369 29 C 6.175021 5.529949 7.207921 13.914758 6.305134 30 C 5.915500 5.427853 6.690447 13.789894 6.207705 31 C 4.908434 4.873105 5.365948 12.571722 5.433827 32 H 2.101074 2.151185 6.371523 9.685089 1.081949 33 H 3.232397 2.149346 6.170080 12.300229 3.147146 34 H 3.262999 5.058670 1.906682 8.163000 4.411186 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909621 8.932965 3.350806 7.717452 8.208697 37 H 6.923248 9.125749 4.073565 5.635904 8.126737 38 H 8.111471 10.342228 5.835937 3.493278 9.153631 39 H 6.646561 8.714923 4.891960 3.494491 7.516700 40 H 5.143588 7.243604 2.525537 5.647321 6.242417 41 H 4.188414 4.577616 4.923455 10.698695 4.595732 42 H 7.122866 6.256764 8.280926 14.915694 7.130740 43 H 6.712466 6.093353 7.452642 14.704488 6.974847 44 H 3.262903 3.954966 4.085785 10.978681 4.118101 45 H 2.525567 4.187327 2.767143 9.223503 3.752846 46 H 5.648031 6.985956 2.990063 9.638147 6.684029 47 H 6.642926 7.932710 3.470417 10.546508 7.753033 48 H 6.086536 6.954894 4.179175 11.326855 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817663 3.915578 4.672504 18 C 6.681402 4.387819 4.270031 3.670743 4.346645 19 C 10.395031 8.971956 8.927802 8.919858 9.263327 20 C 7.400799 5.369041 5.282672 4.933504 5.478244 21 C 8.387342 6.411919 6.528212 6.146269 6.769017 22 C 9.269585 7.492016 7.594776 7.344563 7.885159 23 C 9.276123 7.683367 7.628820 7.543308 7.934234 24 C 8.393956 6.839689 6.597736 6.599001 6.872923 25 C 7.415397 5.641221 5.342547 5.237037 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655184 29 C 4.715341 5.090188 4.354571 5.125930 5.093299 30 C 4.371710 4.400238 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470061 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131704 5.747479 5.876954 4.951734 5.671630 37 H 8.626077 6.564997 6.820604 6.312873 7.046725 38 H 10.104620 8.352758 8.556320 8.275258 8.863515 39 H 8.646966 7.296846 6.938853 7.074685 7.214800 40 H 6.870122 5.155223 4.626955 4.613650 4.791250 41 H 4.048370 3.828854 2.726278 3.862662 3.817577 42 H 5.548019 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081098 4.701141 5.099711 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177360 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906814 9.546380 30 C 5.875479 8.224540 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616151 11.491487 7.769958 32 H 6.778157 7.957520 7.075141 8.929974 7.175056 33 H 5.731465 7.623085 7.225663 11.307628 8.093143 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187488 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752244 6.897214 42 H 7.643354 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787644 8.671977 13.627039 9.876251 44 H 3.379664 5.139472 5.008729 9.885165 6.130627 45 H 2.556775 3.927364 3.540329 8.132681 4.485841 46 H 2.766980 4.796045 4.187497 8.573709 5.083855 47 H 2.690401 4.482076 4.395360 9.435931 5.582074 48 H 3.436364 5.706833 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030880 7.922153 6.712040 27 C 8.697873 9.605007 9.358669 8.136343 7.052397 28 C 10.081119 10.988213 10.717047 9.472526 8.413225 29 C 10.846592 11.853366 11.708250 10.518024 9.377285 30 C 10.332278 11.439218 11.457123 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146668 7.884832 32 H 7.950991 8.403059 8.135528 7.371955 6.861300 33 H 9.105906 10.073212 10.138294 9.240112 8.181435 34 H 5.102810 5.998493 5.846029 4.729612 3.535347 35 H 6.804427 8.074362 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247263 9.039767 8.662337 7.388245 6.405628 42 H 11.923649 12.919314 12.745114 11.534176 10.415440 43 H 11.065160 12.224298 12.324940 11.274809 10.012101 44 H 7.095112 8.253851 8.567160 7.791012 6.554647 45 H 5.426186 6.526768 6.825632 6.107252 4.917467 46 H 6.440606 7.428212 7.307458 6.150570 4.919988 47 H 6.779509 7.936332 8.091870 7.127205 5.814829 48 H 7.831911 8.934952 8.934952 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615420 6.434906 7.196446 7.206180 33 H 3.175268 3.709758 4.123655 4.110906 3.623970 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340646 9.143682 10.514315 11.166375 10.527568 38 H 10.055502 10.629006 12.014584 12.850477 12.390219 39 H 8.144257 8.173403 9.454847 10.592513 10.577948 40 H 5.893157 6.116850 7.454664 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731831 5.436315 5.219644 47 H 4.007286 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192215 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042233 4.992261 0.000000 35 H 2.835495 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762346 8.544080 5.215458 5.207899 37 H 9.150504 8.406366 9.278421 5.631157 6.818190 38 H 11.044669 9.158206 10.911181 7.021976 8.942643 39 H 9.440848 7.425832 9.519158 5.018947 8.084040 40 H 7.126618 6.496767 7.598595 2.751822 5.630517 41 H 3.369662 5.280054 4.272444 3.172680 4.523886 42 H 3.390750 7.977503 4.877981 6.933499 6.066762 43 H 2.136516 7.994209 4.119915 6.556854 4.579255 44 H 2.813419 5.156331 2.673260 3.645018 2.556161 45 H 4.109557 4.603396 3.784963 2.558643 3.023079 46 H 4.246822 7.427318 6.271333 2.645508 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062083 7.887292 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207643 8.803786 10.085491 7.323703 5.425322 42 H 11.096165 12.249420 13.921809 11.567043 9.485202 43 H 9.734939 11.177503 13.144218 11.543310 9.235525 44 H 6.030351 7.107086 9.061110 8.306153 6.113426 45 H 4.832722 5.528844 7.345037 6.678439 4.606713 46 H 5.806962 6.876204 8.453111 6.377277 4.041479 47 H 5.372187 6.964994 8.865012 7.545889 5.158543 48 H 6.702983 8.111892 9.923972 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410675 47 H 4.896082 6.869825 5.981177 4.904671 4.824808 48 H 3.557385 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608917205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2941 2805. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000082 0.000000720 0.000000408 2 9 0.000000371 0.000001097 0.000000699 3 9 -0.000000459 0.000000300 -0.000000146 4 8 -0.000000108 -0.000000129 -0.000000070 5 7 0.000000591 -0.000000293 0.000000406 6 7 0.000000777 -0.000000540 0.000000173 7 7 0.000001246 -0.000000606 0.000000496 8 7 -0.000000131 0.000000008 -0.000000187 9 7 -0.000000420 -0.000002078 -0.000001178 10 6 0.000000986 -0.000000683 0.000000084 11 6 0.000000968 -0.000000133 0.000000461 12 6 0.000000504 0.000000210 0.000000343 13 6 0.000000002 0.000000307 0.000000174 14 6 -0.000000195 0.000000613 0.000000177 15 6 -0.000000681 0.000000881 -0.000000005 16 6 -0.000000178 0.000000568 0.000000162 17 6 -0.000000112 0.000000303 0.000000119 18 6 -0.000000154 0.000000037 -0.000000021 19 6 -0.000000372 -0.000001701 -0.000000996 20 6 -0.000000173 -0.000000490 -0.000000352 21 6 -0.000000048 -0.000000628 -0.000000273 22 6 -0.000000105 -0.000001063 -0.000000515 23 6 -0.000000246 -0.000001347 -0.000000737 24 6 -0.000000435 -0.000001140 -0.000000743 25 6 -0.000000427 -0.000000709 -0.000000591 26 6 -0.000000077 0.000000552 0.000000186 27 6 -0.000000202 0.000000311 0.000000002 28 6 -0.000000320 0.000000542 0.000000056 29 6 -0.000000116 0.000000884 0.000000320 30 6 0.000000073 0.000001089 0.000000564 31 6 0.000000055 0.000000930 0.000000475 32 1 0.000001013 -0.000001183 0.000000059 33 1 0.000000908 0.000000211 0.000000574 34 1 -0.000000167 -0.000000143 -0.000000153 35 1 -0.000000035 0.000000975 0.000000397 36 1 0.000000020 0.000000306 0.000000137 37 1 0.000000155 -0.000000463 -0.000000107 38 1 0.000000031 -0.000001173 -0.000000496 39 1 -0.000000619 -0.000001343 -0.000000976 40 1 -0.000000511 -0.000000607 -0.000000581 41 1 -0.000000368 0.000000033 -0.000000186 42 1 -0.000000181 0.000001031 0.000000359 43 1 0.000000190 0.000001399 0.000000736 44 1 0.000000656 0.000000495 0.000000601 45 1 0.000000552 0.000000046 0.000000335 46 1 -0.000000815 0.000000541 -0.000000221 47 1 -0.000000810 0.000001068 0.000000008 48 1 -0.000000716 0.000000997 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000035 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= -9.09D-13 DEPred=-1.18D-11 R= 7.72D-02 Trust test= 7.72D-02 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00254 0.00306 0.00400 0.00517 Eigenvalues --- 0.00799 0.00941 0.01193 0.01404 0.01623 Eigenvalues --- 0.01797 0.01913 0.02041 0.02068 0.02080 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02187 0.02202 0.02209 0.02218 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02398 Eigenvalues --- 0.02485 0.02502 0.03112 0.04616 0.04633 Eigenvalues --- 0.04878 0.05096 0.05430 0.05539 0.05581 Eigenvalues --- 0.05767 0.05983 0.06581 0.06695 0.07090 Eigenvalues --- 0.07436 0.08530 0.08568 0.09803 0.12598 Eigenvalues --- 0.14926 0.15547 0.15802 0.15877 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16085 0.16153 0.16867 0.18362 Eigenvalues --- 0.18863 0.19318 0.20635 0.22016 0.22098 Eigenvalues --- 0.22431 0.22919 0.23142 0.23375 0.23859 Eigenvalues --- 0.24090 0.24613 0.24739 0.24889 0.24968 Eigenvalues --- 0.25077 0.25156 0.25800 0.26011 0.26946 Eigenvalues --- 0.27483 0.29163 0.29445 0.29538 0.31066 Eigenvalues --- 0.32262 0.33469 0.34426 0.34487 0.34532 Eigenvalues --- 0.34597 0.34714 0.34814 0.35117 0.35329 Eigenvalues --- 0.35414 0.35463 0.35471 0.35493 0.35525 Eigenvalues --- 0.35684 0.35932 0.35969 0.36380 0.36686 Eigenvalues --- 0.39767 0.40191 0.40897 0.41724 0.42326 Eigenvalues --- 0.42867 0.44024 0.45369 0.45730 0.46574 Eigenvalues --- 0.46745 0.46813 0.47439 0.47545 0.47811 Eigenvalues --- 0.47994 0.48268 0.49149 0.51200 0.51913 Eigenvalues --- 0.52253 0.53624 0.54379 0.56085 0.59246 Eigenvalues --- 0.62987 0.67518 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.22034642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84058210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.282273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979603 6.699427 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391714 9.344657 -0.041145 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110818 11.214836 5.090536 6 7 0 2.125979 10.941476 5.938236 7 7 0 2.680518 12.652099 4.565139 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766342 4.199560 11.972100 10 6 0 3.039770 11.828153 5.583329 11 6 0 1.458937 12.232367 4.281674 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352563 8.344649 4.379815 15 6 0 -1.369933 7.119551 3.456025 16 6 0 -1.475389 7.895776 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981161 4.681608 11.262026 20 6 0 0.123593 6.433525 8.681912 21 6 0 -0.110613 6.362684 10.063656 22 6 0 0.820002 5.786792 10.912807 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265875 5.345486 9.012168 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339645 10.492819 0.044271 30 6 0 -0.778891 10.860404 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885208 6.083316 33 1 0 0.800420 12.633037 3.523718 34 1 0 0.898003 7.980133 5.330228 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020705 6.776028 10.485695 38 1 0 0.630804 5.739475 11.979770 39 1 0 3.190806 4.948458 8.607671 40 1 0 1.513916 5.969645 7.105314 41 1 0 1.961097 8.671641 2.422041 42 1 0 0.462827 10.805708 -0.986429 43 1 0 -1.565316 11.471706 0.356968 44 1 0 -0.941789 11.087790 4.836458 45 1 0 -0.251483 10.115239 6.146727 46 1 0 -0.490351 6.497012 3.635665 47 1 0 -2.265417 6.519785 3.637637 48 1 0 -1.371621 7.427557 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610028 2.852690 0.000000 6 N 5.939288 5.185769 6.194630 3.086517 1.350509 7 N 7.633138 5.325283 5.678065 4.516450 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385320 9 N 9.349189 12.699403 13.140764 9.010799 10.179481 10 C 7.219427 5.844015 6.182429 4.074443 2.083233 11 C 6.595989 4.017814 5.281638 3.827847 1.345665 12 C 4.088695 3.015325 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927839 18 C 2.543211 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582906 12.241452 7.976194 9.179790 20 C 3.982842 7.642768 9.471577 4.748527 6.060819 21 C 4.699232 8.734582 10.828702 6.071180 7.054586 22 C 6.073791 9.959857 11.624016 6.958094 7.965368 23 C 6.764639 10.225720 11.203592 6.762863 8.012621 24 C 6.297183 9.316314 9.898064 5.606438 7.152806 25 C 4.981852 7.997008 8.961785 4.468582 6.129248 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595435 4.078148 1.344878 4.036067 4.683526 29 C 7.844187 3.617350 2.352990 4.949821 5.155658 30 C 6.931968 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918982 6.822182 4.796761 3.125431 33 H 6.776551 3.411447 5.104302 4.321751 2.136015 34 H 4.098935 4.781197 5.739751 0.978005 3.250546 35 H 2.845900 2.293058 6.231634 3.357381 4.114007 36 H 2.448586 7.257545 10.605828 6.040635 6.851352 37 H 4.423416 8.746482 11.360318 6.573825 7.304392 38 H 6.770045 10.822213 12.672826 7.979120 8.813145 39 H 7.122443 9.754993 9.734841 5.794629 7.480914 40 H 4.926433 7.376978 7.951925 3.621683 5.633281 41 H 6.560960 4.513716 2.589530 2.251254 3.783079 42 H 8.877646 4.504696 2.597853 5.994216 6.125095 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316471 6.159689 3.361969 2.072170 45 H 3.497462 3.846187 6.772743 2.721006 2.044631 46 H 4.208446 4.651658 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572839 3.945900 5.962666 48 H 4.611361 3.467376 4.882057 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446437 0.000000 9 N 9.195201 11.291037 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976959 0.000000 11 C 2.203530 1.322417 5.676942 11.357498 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172146 10.364902 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760520 7.355080 18 C 5.253640 7.379258 1.378673 6.862442 6.561252 19 C 8.261962 10.414770 6.486625 1.163221 9.128206 20 C 5.644371 7.883930 2.462906 5.393103 6.870757 21 C 6.556429 8.807999 3.732667 4.832395 7.737543 22 C 7.281669 9.533461 4.877861 3.510317 8.356360 23 C 7.207973 9.424024 5.089848 2.592210 8.192293 24 C 6.386214 8.563563 4.252124 3.510804 7.374335 25 C 5.553138 7.755991 2.871228 4.833461 6.673567 26 C 4.022951 4.382452 4.426895 11.345026 4.658967 27 C 4.396857 4.502873 5.181690 11.508516 4.787256 28 C 5.482419 5.080285 6.531170 12.821388 5.634386 29 C 6.175040 5.529957 7.207921 13.914757 6.305153 30 C 5.915514 5.427865 6.690447 13.789893 6.207721 31 C 4.908445 4.873114 5.365948 12.571722 5.433839 32 H 2.101074 2.151185 6.371511 9.685062 1.081949 33 H 3.232396 2.149346 6.170077 12.300219 3.147146 34 H 3.262997 5.058655 1.906682 8.163000 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909618 8.932974 3.350807 7.717456 8.208696 37 H 6.923291 9.125801 4.073572 5.635903 8.126783 38 H 8.111503 10.342265 5.835941 3.493278 9.153663 39 H 6.646502 8.714846 4.891956 3.494492 7.516625 40 H 5.143520 7.243525 2.525530 5.647320 6.242338 41 H 4.188432 4.577607 4.923455 10.698693 4.595742 42 H 7.122886 6.256774 8.280926 14.915693 7.130761 43 H 6.712478 6.093368 7.452642 14.704488 6.974864 44 H 3.262901 3.954970 4.085792 10.978688 4.118102 45 H 2.525562 4.187328 2.767147 9.223510 3.752844 46 H 5.648033 6.985946 2.990064 9.638147 6.684027 47 H 6.642926 7.932705 3.470417 10.546508 7.753031 48 H 6.086542 6.954891 4.179175 11.326855 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395021 8.971960 8.927802 8.919858 9.263327 20 C 7.400797 5.369048 5.282675 4.933505 5.478242 21 C 8.387370 6.411946 6.528226 6.146273 6.769011 22 C 9.269607 7.492039 7.594789 7.344567 7.885154 23 C 9.276115 7.683372 7.628822 7.543308 7.934233 24 C 8.393918 6.839675 6.597725 6.598998 6.872927 25 C 7.415359 5.641204 5.342534 5.237033 5.562491 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588086 2.534632 3.622767 3.664267 28 C 4.416885 4.729876 3.809715 4.770086 4.655180 29 C 4.715339 5.090188 4.354571 5.125929 5.093296 30 C 4.371713 4.400237 3.851725 4.424439 4.633990 31 C 3.675738 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601928 4.874270 5.925668 34 H 4.415383 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626131 6.565042 6.820629 6.312882 7.046717 38 H 10.104659 8.352792 8.556338 8.275264 8.863508 39 H 8.646904 7.296817 6.938833 7.074679 7.214807 40 H 6.870055 5.155185 4.626927 4.613642 4.791261 41 H 4.048354 3.828855 2.726278 3.862660 3.817574 42 H 5.548018 6.138495 5.438463 6.176490 6.056581 43 H 5.012787 5.081097 4.701141 5.099710 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365225 28 C 6.126772 8.529386 7.903098 11.853123 8.744972 29 C 6.579275 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769960 32 H 6.778148 7.957513 7.075129 8.929948 7.175040 33 H 5.731467 7.623102 7.225669 11.307620 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752242 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787646 8.671978 13.627039 9.876253 44 H 3.379672 5.139489 5.008742 9.885172 6.130638 45 H 2.556775 3.927374 3.540338 8.132689 4.485851 46 H 2.766980 4.796041 4.187495 8.573708 5.083854 47 H 2.690401 4.482068 4.395356 9.435930 5.582071 48 H 3.436364 5.706829 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077187 9.030880 7.922142 6.712028 27 C 8.697885 9.605018 9.358669 8.136331 7.052384 28 C 10.081131 10.988223 10.717047 9.472514 8.413212 29 C 10.846604 11.853376 11.708250 10.518012 9.377274 30 C 10.332291 11.439229 11.457123 10.361440 9.131450 31 C 8.978970 10.109922 10.189648 9.146658 7.884821 32 H 7.951006 8.403069 8.135505 7.371899 6.861246 33 H 9.105937 10.073237 10.138289 9.240078 8.181401 34 H 5.102821 5.998502 5.846029 4.729601 3.535333 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247275 9.039777 8.662336 7.388232 6.405614 42 H 11.923660 12.919324 12.745114 11.534165 10.415428 43 H 11.065173 12.224309 12.324941 11.274799 10.012091 44 H 7.095144 8.253878 8.567169 7.791002 6.554635 45 H 5.426218 6.526795 6.825641 6.107241 4.917452 46 H 6.440599 7.428206 7.307457 6.150576 4.919994 47 H 6.779497 7.936321 8.091869 7.127213 5.814839 48 H 7.831908 8.934949 8.934952 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434930 7.196470 7.206200 33 H 3.175251 3.709730 4.123627 4.110887 3.623962 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340670 9.143704 10.514337 11.166397 10.527592 38 H 10.055520 10.629023 12.014600 12.850494 12.390237 39 H 8.144236 8.173381 9.454825 10.592492 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938183 4.996111 4.060388 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544100 5.215459 5.207899 37 H 9.150529 8.406407 9.278479 5.631177 6.818200 38 H 11.044687 9.158235 10.911222 7.021990 8.942649 39 H 9.440828 7.425747 9.519100 5.018927 8.084033 40 H 7.126594 6.496682 7.598533 2.751789 5.630509 41 H 3.369662 5.280070 4.272414 3.172681 4.523885 42 H 3.390750 7.977530 4.877963 6.933499 6.066761 43 H 2.136516 7.994229 4.119915 6.556854 4.579255 44 H 2.813415 5.156331 2.673269 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558646 3.023073 46 H 4.246819 7.427317 6.271318 2.645509 3.063039 47 H 4.425964 8.601980 6.839897 3.873591 2.512080 48 H 3.062080 7.887297 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803807 10.085507 7.323680 5.425293 42 H 11.096166 12.249442 13.921826 11.567022 9.485179 43 H 9.734941 11.177527 13.144236 11.543291 9.235504 44 H 6.030369 7.107137 9.061148 8.306129 6.113395 45 H 4.832733 5.528894 7.345075 6.678415 4.606677 46 H 5.806957 6.876194 8.453102 6.377286 4.041494 47 H 5.372177 6.964975 8.864996 7.545905 5.158566 48 H 6.702978 8.111887 9.923967 8.087159 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996544 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896078 6.869822 5.981175 4.904675 4.824806 48 H 3.557382 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609531429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000043 0.000000767 0.000000323 2 9 0.000000275 0.000001133 0.000000666 3 9 -0.000000491 0.000000324 -0.000000136 4 8 -0.000000140 0.000000003 -0.000000283 5 7 0.000000795 -0.000000018 0.000000216 6 7 0.000000862 -0.000000686 0.000000288 7 7 0.000000900 -0.000000536 0.000000253 8 7 -0.000000250 0.000000147 -0.000000060 9 7 -0.000000363 -0.000002104 -0.000001126 10 6 0.000000948 -0.000000899 0.000000237 11 6 0.000000930 -0.000000055 0.000000507 12 6 0.000000518 0.000000089 0.000000354 13 6 0.000000059 0.000000418 0.000000152 14 6 -0.000000196 0.000000647 0.000000218 15 6 -0.000000668 0.000000795 0.000000009 16 6 -0.000000125 0.000000394 0.000000069 17 6 0.000000017 0.000000359 0.000000060 18 6 -0.000000132 -0.000000151 -0.000000005 19 6 -0.000000575 -0.000001606 -0.000001180 20 6 -0.000000189 -0.000000442 -0.000000314 21 6 -0.000000012 -0.000000643 -0.000000312 22 6 0.000000129 -0.000001106 -0.000000586 23 6 -0.000000286 -0.000001322 -0.000000679 24 6 -0.000000526 -0.000001169 -0.000000652 25 6 -0.000000326 -0.000000785 -0.000000515 26 6 0.000000024 0.000000497 0.000000262 27 6 -0.000000231 0.000000333 0.000000004 28 6 -0.000000306 0.000000503 0.000000108 29 6 -0.000000125 0.000000901 0.000000327 30 6 0.000000084 0.000001097 0.000000502 31 6 0.000000124 0.000000933 0.000000467 32 1 0.000001092 -0.000001165 0.000000087 33 1 0.000000974 0.000000165 0.000000677 34 1 -0.000000218 -0.000000176 -0.000000055 35 1 -0.000000039 0.000000970 0.000000418 36 1 0.000000061 0.000000313 0.000000191 37 1 0.000000138 -0.000000396 -0.000000111 38 1 0.000000044 -0.000001137 -0.000000528 39 1 -0.000000671 -0.000001361 -0.000000966 40 1 -0.000000554 -0.000000638 -0.000000595 41 1 -0.000000351 0.000000029 -0.000000184 42 1 -0.000000179 0.000001027 0.000000371 43 1 0.000000184 0.000001399 0.000000741 44 1 0.000000679 0.000000465 0.000000576 45 1 0.000000555 0.000000080 0.000000377 46 1 -0.000000839 0.000000551 -0.000000234 47 1 -0.000000833 0.000001047 0.000000003 48 1 -0.000000723 0.000001012 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000051 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= 2.77D-11 DEPred=-9.28D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00269 0.00303 0.00402 0.00488 Eigenvalues --- 0.00803 0.00946 0.01215 0.01396 0.01624 Eigenvalues --- 0.01796 0.01915 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02171 0.02176 0.02184 Eigenvalues --- 0.02187 0.02202 0.02209 0.02218 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02400 Eigenvalues --- 0.02485 0.02503 0.03120 0.04619 0.04631 Eigenvalues --- 0.04917 0.05102 0.05421 0.05540 0.05582 Eigenvalues --- 0.05744 0.06002 0.06591 0.06698 0.07085 Eigenvalues --- 0.07430 0.08521 0.08567 0.09816 0.12591 Eigenvalues --- 0.14910 0.15551 0.15806 0.15876 0.15954 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16021 0.16088 0.16150 0.16858 0.18439 Eigenvalues --- 0.18862 0.19305 0.20665 0.22024 0.22136 Eigenvalues --- 0.22489 0.22920 0.23146 0.23366 0.23853 Eigenvalues --- 0.24083 0.24629 0.24740 0.24885 0.24968 Eigenvalues --- 0.25078 0.25147 0.25796 0.26015 0.26947 Eigenvalues --- 0.27473 0.29139 0.29443 0.29552 0.31061 Eigenvalues --- 0.32273 0.33459 0.34438 0.34489 0.34533 Eigenvalues --- 0.34609 0.34712 0.34815 0.35124 0.35329 Eigenvalues --- 0.35414 0.35463 0.35469 0.35493 0.35526 Eigenvalues --- 0.35685 0.35923 0.35968 0.36382 0.36686 Eigenvalues --- 0.39769 0.40199 0.40825 0.41724 0.42333 Eigenvalues --- 0.42879 0.44057 0.45366 0.45827 0.46578 Eigenvalues --- 0.46775 0.46812 0.47446 0.47542 0.47819 Eigenvalues --- 0.47997 0.48264 0.49187 0.51193 0.51862 Eigenvalues --- 0.52295 0.53629 0.54357 0.56070 0.59260 Eigenvalues --- 0.62975 0.67537 1.25847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.72522413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81385489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 0.00000 0.00000 -0.82018 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D12 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D13 0.03876 0.00000 0.00000 -0.00000 -0.00000 0.03875 D14 -1.55418 0.00000 0.00000 0.00001 0.00001 -1.55416 D15 2.58285 0.00000 0.00000 0.00002 0.00002 2.58287 D16 0.54441 0.00000 0.00000 0.00002 0.00002 0.54443 D17 1.55513 0.00000 0.00000 0.00002 0.00002 1.55515 D18 -0.59102 0.00000 0.00000 0.00002 0.00002 -0.59100 D19 -2.62946 0.00000 0.00000 0.00002 0.00002 -2.62944 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D23 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D24 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 -0.00849 -0.00000 0.00000 -0.00000 -0.00000 -0.00849 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12395 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01392 D29 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D30 0.92993 0.00000 0.00000 0.00001 0.00001 0.92994 D31 3.04440 0.00000 0.00000 0.00001 0.00001 3.04441 D32 -1.12462 0.00000 0.00000 0.00001 0.00001 -1.12461 D33 3.05823 0.00000 0.00000 0.00001 0.00001 3.05824 D34 -1.11049 -0.00000 0.00000 0.00001 0.00001 -1.11048 D35 1.00367 0.00000 0.00000 0.00001 0.00001 1.00368 D36 -1.13816 -0.00000 0.00000 0.00001 0.00001 -1.13815 D37 0.97630 -0.00000 0.00000 0.00001 0.00001 0.97631 D38 3.09046 0.00000 0.00000 0.00001 0.00001 3.09047 D39 -1.05822 0.00000 0.00000 0.00000 0.00000 -1.05822 D40 1.07149 0.00000 0.00000 0.00000 0.00000 1.07149 D41 3.13556 -0.00000 0.00000 0.00000 0.00000 3.13556 D42 3.11567 0.00000 0.00000 0.00000 0.00000 3.11568 D43 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03780 D44 1.02627 0.00000 0.00000 0.00000 0.00000 1.02627 D45 1.00820 -0.00000 0.00000 0.00000 0.00000 1.00820 D46 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D47 -1.08121 -0.00000 0.00000 0.00000 0.00000 -1.08120 D48 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01076 D49 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D50 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07160 D51 -1.05705 0.00000 0.00000 -0.00000 -0.00000 -1.05706 D52 -2.10959 -0.00000 0.00000 -0.00000 -0.00000 -2.10959 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00843 -0.00000 0.00000 0.00000 0.00000 1.00843 D55 3.10329 -0.00000 0.00000 0.00000 0.00000 3.10329 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13125 0.00000 0.00000 0.00000 0.00000 -1.13125 D58 0.96361 0.00000 0.00000 0.00000 0.00000 0.96361 D59 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D60 3.08741 -0.00000 0.00000 0.00000 0.00000 3.08741 D61 -1.10092 0.00000 0.00000 0.00000 0.00000 -1.10092 D62 0.98895 -0.00000 0.00000 0.00000 0.00000 0.98895 D63 2.36274 -0.00000 0.00000 -0.00001 -0.00001 2.36273 D64 -0.80736 -0.00000 0.00000 -0.00000 -0.00000 -0.80737 D65 -1.76922 -0.00000 0.00000 -0.00001 -0.00001 -1.76923 D66 1.34386 0.00000 0.00000 -0.00000 -0.00000 1.34386 D67 0.30243 -0.00000 0.00000 -0.00001 -0.00001 0.30242 D68 -2.86768 0.00000 0.00000 -0.00000 -0.00000 -2.86768 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D71 3.10392 0.00000 0.00000 -0.00000 -0.00000 3.10392 D72 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D73 2.86932 -0.00000 0.00000 -0.00004 -0.00004 2.86928 D74 -0.27334 -0.00000 0.00000 -0.00004 -0.00004 -0.27338 D75 -0.28801 -0.00000 0.00000 -0.00004 -0.00004 -0.28805 D76 2.85252 -0.00000 0.00000 -0.00004 -0.00004 2.85248 D77 3.13061 0.00000 0.00000 -0.00000 -0.00000 3.13061 D78 -0.02953 -0.00000 0.00000 -0.00000 -0.00000 -0.02953 D79 -0.00992 0.00000 0.00000 -0.00000 -0.00000 -0.00993 D80 3.11312 -0.00000 0.00000 -0.00000 -0.00000 3.11312 D81 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D82 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00094 D83 0.00679 0.00000 0.00000 0.00000 0.00000 0.00680 D84 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01522 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000033 0.000004 NO Predicted change in Energy=-1.922361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979604 6.699424 2 9 0 -1.992927 10.817310 2.789999 3 9 0 2.391730 9.344675 -0.041136 4 8 0 1.083767 8.428163 4.480961 5 7 0 1.110807 11.214840 5.090537 6 7 0 2.125984 10.941476 5.938219 7 7 0 2.680482 12.652132 4.565145 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766332 4.199547 11.972101 10 6 0 3.039758 11.828171 5.583316 11 6 0 1.458903 12.232390 4.281689 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369922 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183654 7.277687 8.054405 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681597 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362735 10.063661 22 6 0 0.820024 5.786840 10.912814 23 6 0 2.016295 5.273463 10.389818 24 6 0 2.265847 5.345425 9.012161 25 6 0 1.325409 5.920729 8.171870 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303374 9.709078 0.659854 29 6 0 0.339656 10.492829 0.044276 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100026 32 1 0 3.997560 11.885229 6.083290 33 1 0 0.800371 12.633065 3.523749 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733846 7.070073 8.960989 37 1 0 -1.020658 6.776125 10.485703 38 1 0 0.630846 5.739566 11.979781 39 1 0 3.190757 4.948354 8.607659 40 1 0 1.513872 5.969547 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462840 10.805721 -0.986423 43 1 0 -1.565310 11.471707 0.356970 44 1 0 -0.941798 11.087775 4.836468 45 1 0 -0.251479 10.115226 6.146731 46 1 0 -0.490339 6.497004 3.635662 47 1 0 -2.265406 6.519774 3.637628 48 1 0 -1.371607 7.427549 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795844 0.000000 5 N 5.447147 3.883770 5.610022 2.852697 0.000000 6 N 5.939289 5.185762 6.194600 3.086512 1.350509 7 N 7.633125 5.325267 5.678069 4.516470 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385326 9 N 9.349188 12.699403 13.140767 9.010801 10.179493 10 C 7.219425 5.844003 6.182406 4.074450 2.083232 11 C 6.595971 4.017800 5.281654 3.827869 1.345665 12 C 4.088681 3.015327 5.833803 2.422630 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008599 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597441 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525983 4.976860 5.927829 18 C 2.543211 6.359073 8.775228 4.071883 5.348032 19 C 8.188815 11.582905 12.241455 7.976195 9.179801 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699233 8.734563 10.828688 6.071163 7.054551 22 C 6.073791 9.959841 11.624004 6.958080 7.965340 23 C 6.764638 10.225719 11.203594 6.762864 8.012630 24 C 6.297180 9.316328 9.898083 5.606457 7.152851 25 C 4.981850 7.997023 8.961803 4.468604 6.129296 26 C 5.268033 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650420 3.665978 28 C 7.595435 4.078148 1.344877 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155649 30 C 6.931965 2.343692 3.610253 4.800009 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007340 6.918970 6.822147 4.796764 3.125431 33 H 6.776524 3.411432 5.104345 4.321779 2.136015 34 H 4.098934 4.781198 5.739750 0.978006 3.250555 35 H 2.845899 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605828 6.040632 6.851339 37 H 4.423418 8.746447 11.360290 6.573794 7.304324 38 H 6.770047 10.822188 12.672805 7.979098 8.813097 39 H 7.122440 9.755019 9.734873 5.794663 7.480989 40 H 4.926428 7.377009 7.951961 3.621732 5.633367 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877645 4.504696 2.597853 5.994215 6.125086 43 H 7.374414 2.555528 4.510091 5.769581 5.443734 44 H 4.150498 2.316475 6.159693 3.361969 2.072169 45 H 3.497452 3.846194 6.772739 2.721003 2.044632 46 H 4.208454 4.651661 5.471233 2.630915 5.190212 47 H 3.463497 4.388796 6.572845 3.945899 5.962667 48 H 4.611368 3.467380 4.882062 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446451 0.000000 9 N 9.195221 11.291070 7.632472 0.000000 10 C 1.321805 1.358184 5.750367 9.976993 0.000000 11 C 2.203530 1.322417 5.676951 11.357519 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297843 4.422842 2.970392 10.011489 4.295835 14 C 4.612207 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945897 3.172144 10.364899 6.792779 16 C 4.718322 6.437766 1.305080 8.894081 5.991819 17 C 6.039418 8.044838 2.306741 7.760517 7.355081 18 C 5.253648 7.379263 1.378673 6.862441 6.561263 19 C 8.261981 10.414800 6.486625 1.163221 9.128237 20 C 5.644383 7.883942 2.462906 5.393101 6.870774 21 C 6.556401 8.807966 3.732662 4.832395 7.737516 22 C 7.281648 9.533438 4.877858 3.510316 8.356341 23 C 7.207991 9.424050 5.089847 2.592209 8.192321 24 C 6.386272 8.563635 4.252128 3.510803 7.374409 25 C 5.553199 7.756060 2.871233 4.833460 6.673640 26 C 4.022935 4.382452 4.426895 11.345027 4.658956 27 C 4.396833 4.502878 5.181691 11.508518 4.787240 28 C 5.482392 5.080285 6.531171 12.821390 5.634364 29 C 6.175015 5.529947 7.207922 13.914759 6.305129 30 C 5.915495 5.427850 6.690447 13.789894 6.207699 31 C 4.908430 4.873103 5.365948 12.571722 5.433823 32 H 2.101074 2.151185 6.371530 9.685105 1.081949 33 H 3.232397 2.149346 6.170083 12.300236 3.147146 34 H 3.263002 5.058677 1.906683 8.163001 4.411191 35 H 5.086797 6.131013 3.322074 10.947747 6.144431 36 H 6.909620 8.932961 3.350806 7.717450 8.208695 37 H 6.923230 9.125728 4.073562 5.635903 8.126718 38 H 8.111460 10.342215 5.835936 3.493278 9.153619 39 H 6.646591 8.714959 4.891962 3.494491 7.516737 40 H 5.143621 7.243639 2.525540 5.647320 6.242454 41 H 4.188409 4.577621 4.923456 10.698696 4.595730 42 H 7.122860 6.256762 8.280927 14.915694 7.130734 43 H 6.712461 6.093348 7.452642 14.704489 6.974841 44 H 3.262904 3.954965 4.085783 10.978681 4.118101 45 H 2.525568 4.187327 2.767144 9.223503 3.752847 46 H 5.648030 6.985961 2.990061 9.638142 6.684032 47 H 6.642926 7.932712 3.470416 10.546505 7.753034 48 H 6.086534 6.954896 4.179173 11.326852 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214616 4.789569 4.817662 3.915579 4.672506 18 C 6.681402 4.387817 4.270030 3.670743 4.346645 19 C 10.395039 8.971957 8.927802 8.919857 9.263324 20 C 7.400802 5.369040 5.282672 4.933504 5.478243 21 C 8.387333 6.411909 6.528206 6.146267 6.769018 22 C 9.269579 7.492008 7.594772 7.344562 7.885159 23 C 9.276130 7.683367 7.628821 7.543308 7.934231 24 C 8.393975 6.839698 6.597741 6.599002 6.872919 25 C 7.415416 5.641231 5.342553 5.237038 5.562482 26 C 3.319386 2.518484 1.525002 2.538029 2.997903 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416897 4.729875 3.809715 4.770088 4.655185 29 C 4.715342 5.090188 4.354571 5.125930 5.093301 30 C 4.371708 4.400238 3.851725 4.424440 4.633994 31 C 3.675734 3.114046 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601942 4.874273 5.925681 34 H 4.415403 2.666160 1.923663 2.470061 3.065412 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131698 5.747474 5.876952 4.951735 5.671633 37 H 8.626056 6.564979 6.820594 6.312870 7.046728 38 H 10.104606 8.352746 8.556313 8.275256 8.863516 39 H 8.646995 7.296861 6.938862 7.074686 7.214794 40 H 6.870153 5.155242 4.626967 4.613652 4.791243 41 H 4.048376 3.828854 2.726278 3.862662 3.817578 42 H 5.548020 6.138495 5.438463 6.176491 6.056586 43 H 5.012776 5.081098 4.701141 5.099711 5.346365 44 H 2.716853 1.091089 2.189667 2.811058 4.223245 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091924 4.227435 2.788687 2.170469 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206787 4.270244 1.428988 2.800893 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486920 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579276 8.992574 8.553282 12.906814 9.546380 30 C 5.875479 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491487 7.769958 32 H 6.778159 7.957521 7.075146 8.929989 7.175064 33 H 5.731464 7.623078 7.225662 11.307635 8.093145 34 H 2.422941 4.172673 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940757 37 H 4.828994 2.741411 2.729874 4.583036 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675959 3.408625 40 H 3.784554 4.035309 2.687867 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752245 6.897215 42 H 7.643354 10.059201 9.629523 13.923768 10.616396 43 H 6.521881 8.787642 8.671976 13.627039 9.876251 44 H 3.379661 5.139464 5.008725 9.885164 6.130624 45 H 2.556774 3.927359 3.540326 8.132680 4.485840 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482079 4.395360 9.435928 5.582074 48 H 3.436364 5.706835 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030880 7.922159 6.712046 27 C 8.697868 9.605004 9.358670 8.136349 7.052403 28 C 10.081115 10.988210 10.717048 9.472531 8.413231 29 C 10.846588 11.853362 11.708250 10.518029 9.377291 30 C 10.332273 11.439214 11.457123 10.361455 9.131467 31 C 8.978952 10.109907 10.189647 9.146673 7.884837 32 H 7.950985 8.403057 8.135541 7.371984 6.861327 33 H 9.105896 10.073205 10.138299 9.240129 8.181451 34 H 5.102806 5.998489 5.846030 4.729618 3.535354 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932183 4.252800 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662338 7.388251 6.405634 42 H 11.923644 12.919310 12.745115 11.534182 10.415445 43 H 11.065155 12.224294 12.324940 11.274814 10.012106 44 H 7.095101 8.253842 8.567160 7.791019 6.554654 45 H 5.426175 6.526759 6.825632 6.107260 4.917475 46 H 6.440607 7.428212 7.307455 6.150564 4.919982 47 H 6.779513 7.936334 8.091867 7.127198 5.814822 48 H 7.831911 8.934951 8.934949 7.822159 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626962 5.615415 6.434899 7.196438 7.206173 33 H 3.175273 3.709767 4.123664 4.110912 3.623972 34 H 3.195827 3.611671 4.996595 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302168 8.312332 9.600642 10.033416 9.220821 37 H 8.340636 9.143673 10.514307 11.166366 10.527559 38 H 10.055496 10.629000 12.014577 12.850470 12.390213 39 H 8.144266 8.173413 9.454857 10.592522 10.577957 40 H 5.893168 6.116862 7.454675 8.467404 8.313504 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997357 4.938188 4.996117 4.060394 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726377 5.636930 5.956819 5.402242 48 H 2.666390 3.192215 3.926272 4.231996 3.842710 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042238 4.992268 0.000000 35 H 2.835495 7.123684 4.774895 3.474304 0.000000 36 H 7.861099 8.762346 8.544071 5.215457 5.207899 37 H 9.150495 8.406348 9.278400 5.631149 6.818186 38 H 11.044662 9.158195 10.911166 7.021971 8.942641 39 H 9.440857 7.425874 9.519185 5.018956 8.084042 40 H 7.126628 6.496807 7.598623 2.751837 5.630520 41 H 3.369662 5.280051 4.272455 3.172680 4.523886 42 H 3.390750 7.977494 4.877987 6.933499 6.066761 43 H 2.136516 7.994202 4.119914 6.556854 4.579255 44 H 2.813420 5.156331 2.673258 3.645018 2.556160 45 H 4.109558 4.603397 3.784962 2.558642 3.023081 46 H 4.246824 7.427320 6.271340 2.645506 3.063039 47 H 4.425967 8.601983 6.839904 3.873589 2.512080 48 H 3.062084 7.887290 5.749836 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312180 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803778 10.085485 7.323714 5.425334 42 H 11.096164 12.249411 13.921803 11.567052 9.485211 43 H 9.734937 11.177494 13.144211 11.543318 9.235534 44 H 6.030343 7.107067 9.061097 8.306166 6.113442 45 H 4.832717 5.528825 7.345024 6.678453 4.606731 46 H 5.806965 6.876206 8.453112 6.377269 4.041469 47 H 5.372191 6.965002 8.865017 7.545879 5.158531 48 H 6.702986 8.111893 9.923972 8.087149 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996550 4.538950 0.000000 45 H 4.566479 7.202008 6.089953 1.771774 0.000000 46 H 3.494501 6.390403 6.054176 4.766647 4.410675 47 H 4.896082 6.869826 5.981178 4.904670 4.824808 48 H 3.557384 5.128043 4.538494 4.413757 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608187862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000033 0.000007 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2224 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3090 1615. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000065 0.000000710 0.000000443 2 9 0.000000399 0.000001081 0.000000678 3 9 -0.000000434 0.000000291 -0.000000169 4 8 -0.000000098 -0.000000127 -0.000000127 5 7 0.000000665 -0.000000302 0.000000469 6 7 0.000000685 -0.000000485 0.000000123 7 7 0.000001332 -0.000000544 0.000000416 8 7 -0.000000160 0.000000033 -0.000000192 9 7 -0.000000463 -0.000002059 -0.000001218 10 6 0.000000933 -0.000000767 0.000000128 11 6 0.000000848 -0.000000227 0.000000520 12 6 0.000000607 0.000000215 0.000000315 13 6 0.000000009 0.000000389 0.000000170 14 6 -0.000000206 0.000000541 0.000000164 15 6 -0.000000685 0.000000908 0.000000003 16 6 -0.000000149 0.000000540 0.000000224 17 6 -0.000000098 0.000000336 0.000000087 18 6 -0.000000136 0.000000019 -0.000000045 19 6 -0.000000188 -0.000001796 -0.000000833 20 6 -0.000000176 -0.000000479 -0.000000384 21 6 -0.000000056 -0.000000616 -0.000000284 22 6 -0.000000202 -0.000001019 -0.000000499 23 6 -0.000000289 -0.000001331 -0.000000756 24 6 -0.000000446 -0.000001112 -0.000000862 25 6 -0.000000441 -0.000000699 -0.000000609 26 6 -0.000000053 0.000000532 0.000000185 27 6 -0.000000209 0.000000302 0.000000029 28 6 -0.000000350 0.000000549 0.000000072 29 6 -0.000000096 0.000000882 0.000000293 30 6 0.000000054 0.000001088 0.000000606 31 6 0.000000021 0.000000949 0.000000481 32 1 0.000001044 -0.000001170 0.000000068 33 1 0.000000915 0.000000239 0.000000560 34 1 -0.000000176 -0.000000163 -0.000000100 35 1 -0.000000037 0.000000988 0.000000396 36 1 0.000000008 0.000000297 0.000000142 37 1 0.000000151 -0.000000482 -0.000000106 38 1 0.000000026 -0.000001188 -0.000000482 39 1 -0.000000598 -0.000001342 -0.000000976 40 1 -0.000000503 -0.000000603 -0.000000563 41 1 -0.000000377 0.000000035 -0.000000184 42 1 -0.000000182 0.000001032 0.000000356 43 1 0.000000189 0.000001401 0.000000729 44 1 0.000000654 0.000000495 0.000000609 45 1 0.000000546 0.000000059 0.000000315 46 1 -0.000000813 0.000000547 -0.000000220 47 1 -0.000000812 0.000001060 0.000000004 48 1 -0.000000716 0.000000994 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000617 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 0.000000049 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= -8.19D-12 DEPred=-1.92D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00254 0.00307 0.00399 0.00518 Eigenvalues --- 0.00797 0.00941 0.01189 0.01410 0.01622 Eigenvalues --- 0.01797 0.01913 0.02041 0.02068 0.02079 Eigenvalues --- 0.02129 0.02139 0.02171 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02397 Eigenvalues --- 0.02485 0.02502 0.03113 0.04615 0.04633 Eigenvalues --- 0.04875 0.05096 0.05431 0.05539 0.05580 Eigenvalues --- 0.05769 0.05985 0.06578 0.06701 0.07092 Eigenvalues --- 0.07431 0.08529 0.08570 0.09803 0.12596 Eigenvalues --- 0.14923 0.15546 0.15797 0.15869 0.15954 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16021 0.16087 0.16157 0.16866 0.18360 Eigenvalues --- 0.18852 0.19316 0.20616 0.22013 0.22086 Eigenvalues --- 0.22424 0.22921 0.23133 0.23376 0.23857 Eigenvalues --- 0.24082 0.24619 0.24741 0.24882 0.24969 Eigenvalues --- 0.25077 0.25153 0.25801 0.26015 0.26925 Eigenvalues --- 0.27471 0.29177 0.29447 0.29539 0.31080 Eigenvalues --- 0.32268 0.33473 0.34423 0.34486 0.34530 Eigenvalues --- 0.34592 0.34712 0.34814 0.35141 0.35329 Eigenvalues --- 0.35414 0.35463 0.35467 0.35492 0.35529 Eigenvalues --- 0.35684 0.35939 0.35968 0.36369 0.36690 Eigenvalues --- 0.39766 0.40203 0.40883 0.41731 0.42326 Eigenvalues --- 0.42864 0.44022 0.45370 0.45695 0.46575 Eigenvalues --- 0.46748 0.46813 0.47444 0.47548 0.47826 Eigenvalues --- 0.47995 0.48286 0.49132 0.51126 0.51849 Eigenvalues --- 0.52238 0.53620 0.54337 0.56080 0.59246 Eigenvalues --- 0.63029 0.67504 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.84007698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85625635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 -0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.106878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979603 6.699427 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391713 9.344656 -0.041145 4 8 0 1.083763 8.428167 4.480961 5 7 0 1.110818 11.214836 5.090536 6 7 0 2.125978 10.941476 5.938238 7 7 0 2.680520 12.652097 4.565139 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766342 4.199561 11.972100 10 6 0 3.039770 11.828152 5.583332 11 6 0 1.458940 12.232365 4.281673 12 6 0 -0.109653 10.439080 5.114306 13 6 0 -0.053142 9.196327 4.182762 14 6 0 -1.352563 8.344650 4.379815 15 6 0 -1.369934 7.119552 3.456026 16 6 0 -1.475390 7.895776 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981161 4.681608 11.262026 20 6 0 0.123593 6.433525 8.681912 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820001 5.786789 10.912807 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265877 5.345489 9.012168 25 6 0 1.325436 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284520 1.974887 28 6 0 1.303361 9.709065 0.659847 29 6 0 0.339644 10.492819 0.044270 30 6 0 -0.778892 10.860404 0.785716 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997564 11.885207 6.083319 33 1 0 0.800424 12.633034 3.523715 34 1 0 0.898003 7.980133 5.330228 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020707 6.776023 10.485695 38 1 0 0.630802 5.739470 11.979769 39 1 0 3.190809 4.948464 8.607671 40 1 0 1.513919 5.969650 7.105315 41 1 0 1.961097 8.671640 2.422041 42 1 0 0.462827 10.805707 -0.986430 43 1 0 -1.565316 11.471706 0.356967 44 1 0 -0.941789 11.087791 4.836458 45 1 0 -0.251484 10.115240 6.146727 46 1 0 -0.490351 6.497012 3.635665 47 1 0 -2.265418 6.519785 3.637638 48 1 0 -1.371622 7.427558 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610029 2.852689 0.000000 6 N 5.939287 5.185769 6.194633 3.086518 1.350509 7 N 7.633138 5.325284 5.678066 4.516448 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140763 9.010799 10.179480 10 C 7.219426 5.844016 6.182432 4.074442 2.083233 11 C 6.595990 4.017815 5.281637 3.827845 1.345665 12 C 4.088695 3.015325 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597435 2.963713 5.059358 16 C 1.737195 4.233896 7.161979 2.932580 4.268815 17 C 1.714619 6.346602 9.525983 4.976863 5.927839 18 C 2.543211 6.359077 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241451 7.976193 9.179789 20 C 3.982842 7.642769 9.471577 4.748527 6.060819 21 C 4.699232 8.734583 10.828703 6.071181 7.054588 22 C 6.073791 9.959858 11.624017 6.958095 7.965369 23 C 6.764639 10.225720 11.203591 6.762863 8.012621 24 C 6.297183 9.316313 9.898063 5.606437 7.152803 25 C 4.981852 7.997007 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665983 28 C 7.595435 4.078148 1.344877 4.036067 4.683527 29 C 7.844187 3.617350 2.352990 4.949821 5.155659 30 C 6.931969 2.343692 3.610253 4.800010 4.714669 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007336 6.918983 6.822186 4.796761 3.125431 33 H 6.776553 3.411448 5.104298 4.321748 2.136015 34 H 4.098935 4.781197 5.739751 0.978005 3.250545 35 H 2.845900 2.293058 6.231634 3.357381 4.114007 36 H 2.448585 7.257545 10.605828 6.040635 6.851352 37 H 4.423415 8.746484 11.360319 6.573827 7.304396 38 H 6.770045 10.822215 12.672827 7.979122 8.813148 39 H 7.122443 9.754991 9.734838 5.794628 7.480910 40 H 4.926433 7.376977 7.951923 3.621681 5.633276 41 H 6.560959 4.513716 2.589530 2.251254 3.783079 42 H 8.877646 4.504696 2.597853 5.994216 6.125096 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150524 2.316471 6.159689 3.361969 2.072170 45 H 3.497462 3.846187 6.772743 2.721006 2.044631 46 H 4.208446 4.651658 5.471225 2.630917 5.190208 47 H 3.463484 4.388795 6.572838 3.945900 5.962666 48 H 4.611361 3.467376 4.882056 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195199 11.291034 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357496 2.087278 12 C 2.435018 3.603346 3.376482 10.049093 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743682 6.945889 3.172146 10.364902 6.792777 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253638 7.379257 1.378673 6.862442 6.561251 19 C 8.261961 10.414767 6.486625 1.163221 9.128203 20 C 5.644369 7.883929 2.462906 5.393102 6.870755 21 C 6.556430 8.808000 3.732667 4.832395 7.737544 22 C 7.281669 9.533461 4.877862 3.510317 8.356360 23 C 7.207972 9.424022 5.089848 2.592209 8.192291 24 C 6.386211 8.563558 4.252124 3.510804 7.374330 25 C 5.553134 7.755986 2.871228 4.833460 6.673562 26 C 4.022952 4.382452 4.426895 11.345025 4.658969 27 C 4.396859 4.502873 5.181690 11.508515 4.787257 28 C 5.482422 5.080286 6.531169 12.821387 5.634389 29 C 6.175042 5.529958 7.207921 13.914757 6.305156 30 C 5.915516 5.427866 6.690447 13.789893 6.207723 31 C 4.908446 4.873115 5.365948 12.571722 5.433841 32 H 2.101074 2.151185 6.371509 9.685058 1.081949 33 H 3.232396 2.149346 6.170077 12.300217 3.147146 34 H 3.262997 5.058654 1.906682 8.163000 4.411176 35 H 5.086795 6.131017 3.322074 10.947748 6.144431 36 H 6.909617 8.932974 3.350807 7.717456 8.208695 37 H 6.923293 9.125805 4.073572 5.635902 8.126785 38 H 8.111505 10.342268 5.835941 3.493278 9.153665 39 H 6.646497 8.714839 4.891955 3.494492 7.516618 40 H 5.143514 7.243518 2.525529 5.647320 6.242331 41 H 4.188435 4.577606 4.923454 10.698693 4.595744 42 H 7.122888 6.256775 8.280926 14.915692 7.130764 43 H 6.712480 6.093370 7.452643 14.704488 6.974866 44 H 3.262901 3.954970 4.085793 10.978688 4.118102 45 H 2.525561 4.187328 2.767147 9.223511 3.752843 46 H 5.648034 6.985945 2.990064 9.638146 6.684026 47 H 6.642926 7.932705 3.470417 10.546508 7.753031 48 H 6.086542 6.954890 4.179175 11.326855 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214632 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395019 8.971960 8.927802 8.919858 9.263327 20 C 7.400797 5.369048 5.282675 4.933505 5.478242 21 C 8.387372 6.411949 6.528227 6.146273 6.769011 22 C 9.269608 7.492041 7.594790 7.344567 7.885154 23 C 9.276114 7.683372 7.628822 7.543308 7.934233 24 C 8.393914 6.839674 6.597724 6.598997 6.872927 25 C 7.415356 5.641203 5.342533 5.237033 5.562491 26 C 3.319378 2.518484 1.525002 2.538028 2.997899 27 C 3.752884 3.588086 2.534632 3.622767 3.664266 28 C 4.416884 4.729876 3.809715 4.770086 4.655180 29 C 4.715339 5.090188 4.354571 5.125929 5.093296 30 C 4.371714 4.400236 3.851725 4.424439 4.633989 31 C 3.675739 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874270 5.925666 34 H 4.415382 2.666160 1.923663 2.470061 3.065415 35 H 4.905734 2.736073 2.168891 1.093359 2.154217 36 H 8.131719 5.747491 5.876958 4.951734 5.671624 37 H 8.626135 6.565046 6.820631 6.312882 7.046717 38 H 10.104661 8.352795 8.556340 8.275264 8.863507 39 H 8.646898 7.296815 6.938831 7.074678 7.214807 40 H 6.870049 5.155182 4.626925 4.613641 4.791261 41 H 4.048352 3.828856 2.726278 3.862660 3.817573 42 H 5.548018 6.138495 5.438463 6.176490 6.056580 43 H 5.012788 5.081096 4.701141 5.099710 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126772 8.529385 7.903097 11.853123 8.744972 29 C 6.579275 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769960 32 H 6.778147 7.957511 7.075127 8.929944 7.175037 33 H 5.731468 7.623103 7.225670 11.307619 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771670 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752242 6.897214 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627039 9.876253 44 H 3.379673 5.139490 5.008743 9.885173 6.130640 45 H 2.556775 3.927375 3.540338 8.132689 4.485852 46 H 2.766980 4.796040 4.187495 8.573708 5.083853 47 H 2.690400 4.482067 4.395355 9.435930 5.582071 48 H 3.436364 5.706829 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077188 9.030880 7.922141 6.712026 27 C 8.697886 9.605018 9.358669 8.136329 7.052383 28 C 10.081132 10.988224 10.717047 9.472513 8.413211 29 C 10.846605 11.853377 11.708249 10.518011 9.377272 30 C 10.332292 11.439230 11.457123 10.361439 9.131449 31 C 8.978971 10.109923 10.189648 9.146657 7.884820 32 H 7.951005 8.403068 8.135501 7.371893 6.861240 33 H 9.105940 10.073239 10.138288 9.240075 8.181398 34 H 5.102822 5.998503 5.846029 4.729600 3.535332 35 H 6.804433 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289052 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247275 9.039777 8.662336 7.388231 6.405612 42 H 11.923661 12.919325 12.745114 11.534164 10.415427 43 H 11.065174 12.224310 12.324941 11.274798 10.012090 44 H 7.095147 8.253881 8.567170 7.791002 6.554634 45 H 5.426221 6.526798 6.825642 6.107240 4.917451 46 H 6.440598 7.428205 7.307457 6.150576 4.919994 47 H 6.779496 7.936320 8.091869 7.127214 5.814839 48 H 7.831907 8.934948 8.934952 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626980 5.615441 6.434934 7.196474 7.206202 33 H 3.175249 3.709727 4.123624 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340671 9.143705 10.514338 11.166399 10.527593 38 H 10.055521 10.629024 12.014601 12.850495 12.390238 39 H 8.144234 8.173379 9.454823 10.592490 10.577926 40 H 5.893129 6.116821 7.454637 8.467368 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938183 4.996111 4.060387 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324182 3.653381 4.731826 5.436311 5.219641 47 H 4.007284 4.726372 5.636925 5.956814 5.402239 48 H 2.666387 3.192211 3.926266 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835495 7.123683 4.774903 3.474304 0.000000 36 H 7.861104 8.762337 8.544103 5.215459 5.207899 37 H 9.150531 8.406409 9.278484 5.631178 6.818201 38 H 11.044688 9.158236 10.911226 7.021992 8.942650 39 H 9.440827 7.425739 9.519095 5.018925 8.084032 40 H 7.126592 6.496674 7.598527 2.751786 5.630508 41 H 3.369662 5.280073 4.272410 3.172680 4.523885 42 H 3.390750 7.977534 4.877961 6.933499 6.066761 43 H 2.136516 7.994231 4.119915 6.556854 4.579255 44 H 2.813415 5.156330 2.673271 3.645021 2.556165 45 H 4.109554 4.603392 3.784969 2.558646 3.023073 46 H 4.246819 7.427317 6.271316 2.645509 3.063039 47 H 4.425964 8.601979 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749818 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803808 10.085508 7.323678 5.425290 42 H 11.096166 12.249444 13.921828 11.567020 9.485176 43 H 9.734941 11.177529 13.144237 11.543289 9.235502 44 H 6.030371 7.107141 9.061152 8.306127 6.113393 45 H 4.832734 5.528899 7.345078 6.678413 4.606674 46 H 5.806956 6.876193 8.453101 6.377287 4.041494 47 H 5.372177 6.964973 8.864995 7.545906 5.158567 48 H 6.702978 8.111887 9.923966 8.087159 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996544 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766650 4.410676 47 H 4.896078 6.869821 5.981175 4.904675 4.824806 48 H 3.557381 5.128037 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609860061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000035 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000000753 0.000000321 2 9 0.000000251 0.000001139 0.000000676 3 9 -0.000000509 0.000000335 -0.000000125 4 8 -0.000000101 -0.000000000 -0.000000362 5 7 0.000000628 0.000000082 0.000000043 6 7 0.000001113 -0.000000794 0.000000538 7 7 0.000000687 -0.000000687 0.000000269 8 7 -0.000000245 0.000000122 -0.000000041 9 7 -0.000000458 -0.000002048 -0.000001212 10 6 0.000000939 -0.000000806 0.000000137 11 6 0.000001175 0.000000157 0.000000472 12 6 0.000000433 -0.000000064 0.000000330 13 6 0.000000089 0.000000436 0.000000167 14 6 -0.000000197 0.000000616 0.000000242 15 6 -0.000000663 0.000000790 0.000000018 16 6 -0.000000200 0.000000465 -0.000000041 17 6 0.000000065 0.000000375 0.000000006 18 6 -0.000000147 -0.000000220 0.000000206 19 6 -0.000000120 -0.000001884 -0.000000773 20 6 -0.000000190 -0.000000431 -0.000000299 21 6 -0.000000025 -0.000000615 -0.000000481 22 6 -0.000000093 -0.000000994 -0.000000517 23 6 -0.000000484 -0.000001209 -0.000000824 24 6 -0.000000514 -0.000001145 -0.000000949 25 6 -0.000000427 -0.000000740 -0.000000475 26 6 0.000000030 0.000000494 0.000000286 27 6 -0.000000173 0.000000323 -0.000000056 28 6 -0.000000336 0.000000513 0.000000114 29 6 -0.000000112 0.000000894 0.000000345 30 6 0.000000120 0.000001088 0.000000463 31 6 0.000000081 0.000000976 0.000000431 32 1 0.000001050 -0.000001182 0.000000078 33 1 0.000000980 0.000000128 0.000000723 34 1 -0.000000249 -0.000000189 0.000000016 35 1 -0.000000035 0.000000988 0.000000418 36 1 0.000000087 0.000000310 0.000000180 37 1 0.000000168 -0.000000398 -0.000000100 38 1 0.000000082 -0.000001154 -0.000000470 39 1 -0.000000621 -0.000001400 -0.000000938 40 1 -0.000000545 -0.000000658 -0.000000588 41 1 -0.000000351 0.000000030 -0.000000175 42 1 -0.000000182 0.000001022 0.000000386 43 1 0.000000182 0.000001396 0.000000748 44 1 0.000000672 0.000000485 0.000000554 45 1 0.000000552 0.000000086 0.000000438 46 1 -0.000000837 0.000000552 -0.000000236 47 1 -0.000000835 0.000001046 0.000000002 48 1 -0.000000724 0.000001017 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000075 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= 4.50D-11 DEPred=-2.11D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00180 0.00276 0.00302 0.00402 0.00476 Eigenvalues --- 0.00804 0.00948 0.01219 0.01401 0.01624 Eigenvalues --- 0.01797 0.01915 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02170 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02220 0.02229 Eigenvalues --- 0.02237 0.02253 0.02264 0.02299 0.02400 Eigenvalues --- 0.02485 0.02503 0.03121 0.04624 0.04632 Eigenvalues --- 0.04927 0.05104 0.05421 0.05540 0.05582 Eigenvalues --- 0.05730 0.06012 0.06613 0.06703 0.07086 Eigenvalues --- 0.07424 0.08515 0.08567 0.09826 0.12588 Eigenvalues --- 0.14908 0.15548 0.15812 0.15876 0.15954 Eigenvalues --- 0.15997 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16021 0.16091 0.16154 0.16853 0.18467 Eigenvalues --- 0.18862 0.19309 0.20678 0.22024 0.22147 Eigenvalues --- 0.22517 0.22925 0.23141 0.23365 0.23854 Eigenvalues --- 0.24075 0.24642 0.24743 0.24882 0.24970 Eigenvalues --- 0.25078 0.25145 0.25797 0.26026 0.26913 Eigenvalues --- 0.27467 0.29148 0.29444 0.29546 0.31071 Eigenvalues --- 0.32288 0.33459 0.34441 0.34490 0.34532 Eigenvalues --- 0.34624 0.34707 0.34816 0.35161 0.35330 Eigenvalues --- 0.35414 0.35463 0.35468 0.35493 0.35531 Eigenvalues --- 0.35686 0.35927 0.35968 0.36392 0.36695 Eigenvalues --- 0.39776 0.40201 0.40966 0.41739 0.42329 Eigenvalues --- 0.42870 0.44091 0.45367 0.45723 0.46568 Eigenvalues --- 0.46758 0.46814 0.47441 0.47545 0.47834 Eigenvalues --- 0.47997 0.48290 0.49139 0.51147 0.51806 Eigenvalues --- 0.52393 0.53642 0.54338 0.56060 0.59247 Eigenvalues --- 0.62967 0.67558 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.39510594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80465255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.609898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979611 6.699426 2 9 0 -1.992926 10.817307 2.789998 3 9 0 2.391734 9.344679 -0.041134 4 8 0 1.083770 8.428165 4.480962 5 7 0 1.110803 11.214844 5.090535 6 7 0 2.125984 10.941483 5.938213 7 7 0 2.680468 12.652148 4.565143 8 7 0 -0.489385 7.380075 6.492346 9 7 0 3.766326 4.199532 11.972100 10 6 0 3.039752 11.828185 5.583310 11 6 0 1.458891 12.232399 4.281689 12 6 0 -0.109657 10.439070 5.114311 13 6 0 -0.053137 9.196321 4.182763 14 6 0 -1.352555 8.344637 4.379810 15 6 0 -1.369916 7.119539 3.456021 16 6 0 -1.475385 7.895766 5.810363 17 6 0 -2.183651 7.277693 8.054407 18 6 0 -0.864061 7.030348 7.772208 19 6 0 2.981149 4.681584 11.262026 20 6 0 0.123595 6.433521 8.681911 21 6 0 -0.110581 6.362748 10.063663 22 6 0 0.820030 5.786850 10.912816 23 6 0 2.016292 5.273455 10.389817 24 6 0 2.265837 5.345402 9.012158 25 6 0 1.325401 5.920711 8.171868 26 6 0 0.072061 9.645870 2.730915 27 6 0 1.188592 9.284529 1.974894 28 6 0 1.303377 9.709079 0.659856 29 6 0 0.339658 10.492829 0.044277 30 6 0 -0.778883 10.860405 0.785719 31 6 0 -0.891555 10.436084 2.100026 32 1 0 3.997555 11.885246 6.083281 33 1 0 0.800354 12.633073 3.523753 34 1 0 0.898009 7.980125 5.330226 35 1 0 -2.210833 8.979653 4.144125 36 1 0 -2.733843 7.070082 8.960992 37 1 0 -1.020643 6.776153 10.485707 38 1 0 0.630858 5.739587 11.979785 39 1 0 3.190741 4.948317 8.607655 40 1 0 1.513858 5.969518 7.105297 41 1 0 1.961112 8.671652 2.422048 42 1 0 0.462843 10.805721 -0.986422 43 1 0 -1.565309 11.471704 0.356969 44 1 0 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6.346593 9.525983 4.976859 5.927826 18 C 2.543211 6.359073 8.775229 4.071883 5.348034 19 C 8.188816 11.582908 12.241457 7.976198 9.179814 20 C 3.982842 7.642766 9.471579 4.748527 6.060827 21 C 4.699233 8.734559 10.828685 6.071159 7.054547 22 C 6.073792 9.959839 11.624002 6.958077 7.965339 23 C 6.764638 10.225721 11.203596 6.762866 8.012641 24 C 6.297179 9.316334 9.898089 5.606464 7.152873 25 C 4.981849 7.997029 8.961809 4.468612 6.129316 26 C 5.268031 2.374853 3.627100 2.359879 3.018024 27 C 6.424977 3.624343 2.348517 2.650421 3.665977 28 C 7.595433 4.078148 1.344877 4.036066 4.683517 29 C 7.844183 3.617350 2.352990 4.949820 5.155646 30 C 6.931962 2.343692 3.610253 4.800009 4.714656 31 C 5.611586 1.354405 4.068872 3.688157 3.682261 32 H 8.007339 6.918965 6.822140 4.796768 3.125431 33 H 6.776512 3.411425 5.104355 4.321786 2.136015 34 H 4.098933 4.781199 5.739750 0.978005 3.250560 35 H 2.845898 2.293058 6.231634 3.357381 4.114006 36 H 2.448587 7.257535 10.605828 6.040631 6.851335 37 H 4.423418 8.746439 11.360283 6.573786 7.304309 38 H 6.770048 10.822184 12.672800 7.979093 8.813090 39 H 7.122439 9.755028 9.734883 5.794675 7.481019 40 H 4.926426 7.377018 7.951972 3.621747 5.633398 41 H 6.560959 4.513716 2.589530 2.251254 3.783077 42 H 8.877643 4.504696 2.597853 5.994215 6.125082 43 H 7.374411 2.555528 4.510091 5.769582 5.443730 44 H 4.150486 2.316475 6.159696 3.361969 2.072169 45 H 3.497446 3.846196 6.772738 2.721001 2.044632 46 H 4.208457 4.651663 5.471236 2.630915 5.190214 47 H 3.463503 4.388797 6.572845 3.945899 5.962668 48 H 4.611372 3.467382 4.882061 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453184 6.446459 0.000000 9 N 9.195240 11.291095 7.632473 0.000000 10 C 1.321805 1.358184 5.750377 9.977018 0.000000 11 C 2.203531 1.322417 5.676957 11.357537 2.087278 12 C 2.435020 3.603345 3.376481 10.049097 3.473957 13 C 3.297843 4.422845 2.970393 10.011492 4.295836 14 C 4.612208 5.903751 2.477550 10.051255 5.733749 15 C 5.743679 6.945900 3.172142 10.364894 6.792781 16 C 4.718326 6.437768 1.305080 8.894082 5.991822 17 C 6.039419 8.044836 2.306741 7.760517 7.355082 18 C 5.253655 7.379267 1.378673 6.862442 6.561270 19 C 8.261999 10.414823 6.486625 1.163221 9.128261 20 C 5.644393 7.883952 2.462906 5.393102 6.870786 21 C 6.556400 8.807964 3.732661 4.832395 7.737517 22 C 7.281651 9.533441 4.877857 3.510317 8.356347 23 C 7.208007 9.424068 5.089847 2.592210 8.192342 24 C 6.386300 8.563667 4.252128 3.510804 7.374443 25 C 5.553225 7.756089 2.871234 4.833460 6.673671 26 C 4.022931 4.382452 4.426896 11.345030 4.658953 27 C 4.396828 4.502881 5.181692 11.508521 4.787237 28 C 5.482386 5.080285 6.531171 12.821393 5.634359 29 C 6.175008 5.529944 7.207922 13.914762 6.305122 30 C 5.915489 5.427845 6.690448 13.789898 6.207692 31 C 4.908426 4.873098 5.365948 12.571726 5.433818 32 H 2.101074 2.151185 6.371540 9.685136 1.081949 33 H 3.232397 2.149346 6.170086 12.300252 3.147146 34 H 3.263007 5.058686 1.906684 8.163004 4.411199 35 H 5.086798 6.131012 3.322074 10.947748 6.144431 36 H 6.909620 8.932956 3.350806 7.717450 8.208695 37 H 6.923218 9.125712 4.073560 5.635904 8.126705 38 H 8.111457 10.342210 5.835935 3.493278 9.153616 39 H 6.646629 8.715003 4.891963 3.494491 7.516784 40 H 5.143659 7.243680 2.525542 5.647321 6.242497 41 H 4.188404 4.577627 4.923457 10.698699 4.595730 42 H 7.122853 6.256758 8.280927 14.915698 7.130727 43 H 6.712455 6.093341 7.452643 14.704492 6.974834 44 H 3.262905 3.954964 4.085783 10.978686 4.118101 45 H 2.525570 4.187326 2.767146 9.223507 3.752847 46 H 5.648031 6.985966 2.990057 9.638136 6.684035 47 H 6.642927 7.932714 3.470413 10.546499 7.753037 48 H 6.086532 6.954897 4.179171 11.326847 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393198 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901290 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969528 2.522561 1.504346 2.481245 17 C 7.214612 4.789564 4.817660 3.915579 4.672508 18 C 6.681405 4.387816 4.270029 3.670742 4.346644 19 C 10.395056 8.971963 8.927805 8.919857 9.263320 20 C 7.400808 5.369041 5.282673 4.933504 5.478241 21 C 8.387328 6.411902 6.528202 6.146266 6.769017 22 C 9.269579 7.492004 7.594770 7.344561 7.885158 23 C 9.276143 7.683372 7.628823 7.543307 7.934227 24 C 8.394000 6.839710 6.597748 6.599002 6.872912 25 C 7.415438 5.641242 5.342560 5.237039 5.562476 26 C 3.319387 2.518484 1.525002 2.538029 2.997903 27 C 3.752906 3.588085 2.534632 3.622768 3.664272 28 C 4.416900 4.729875 3.809715 4.770088 4.655186 29 C 4.715342 5.090188 4.354571 5.125930 5.093302 30 C 4.371705 4.400238 3.851725 4.424440 4.633995 31 C 3.675731 3.114046 2.564712 3.127952 3.614834 32 H 3.132262 4.460887 5.220191 6.637876 7.643573 33 H 1.081054 2.858609 3.601946 4.874273 5.925684 34 H 4.415411 2.666161 1.923664 2.470060 3.065409 35 H 4.905728 2.736074 2.168891 1.093359 2.154217 36 H 8.131692 5.747468 5.876950 4.951735 5.671635 37 H 8.626040 6.564964 6.820586 6.312867 7.046729 38 H 10.104600 8.352738 8.556308 8.275255 8.863516 39 H 8.647031 7.296879 6.938872 7.074688 7.214785 40 H 6.870187 5.155261 4.626979 4.613654 4.791233 41 H 4.048384 3.828854 2.726278 3.862662 3.817578 42 H 5.548019 6.138496 5.438463 6.176491 6.056587 43 H 5.012771 5.081098 4.701141 5.099711 5.346367 44 H 2.716852 1.091089 2.189667 2.811056 4.223244 45 H 3.299420 1.091275 2.177360 2.733014 4.179111 46 H 6.091930 4.227435 2.788687 2.170469 1.092470 47 H 6.849766 4.710492 3.514996 2.171235 1.092975 48 H 5.883061 4.241216 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371908 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722647 3.028507 2.502837 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452345 2.424900 23 C 6.327695 5.206787 4.270244 1.428989 2.800892 24 C 5.545502 4.944591 3.764676 2.452393 2.425339 25 C 4.161964 3.764126 2.486919 3.718335 1.402660 26 C 3.865288 6.247885 5.756033 10.290130 6.762854 27 C 4.871988 7.236014 6.550082 10.519087 7.365226 28 C 6.126773 8.529384 7.903097 11.853128 8.744972 29 C 6.579275 8.992573 8.553282 12.906817 9.546381 30 C 5.875478 8.224538 7.967912 12.730619 9.097341 31 C 4.534388 6.862914 6.616150 11.491490 7.769958 32 H 6.778164 7.957523 7.075155 8.930018 7.175078 33 H 5.731462 7.623071 7.225661 11.307649 8.093149 34 H 2.422941 4.172673 3.157569 7.099725 3.771670 35 H 2.119445 4.264705 4.333194 9.802785 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828992 2.741414 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648070 2.675522 3.408054 39 H 6.187489 5.883550 4.634031 2.675960 3.408626 40 H 3.784555 4.035307 2.687867 4.592397 2.152636 41 H 4.887963 7.130613 6.268947 9.752248 6.897216 42 H 7.643353 10.059200 9.629523 13.923771 10.616397 43 H 6.521880 8.787640 8.671975 13.627042 9.876251 44 H 3.379656 5.139455 5.008721 9.885168 6.130623 45 H 2.556774 3.927354 3.540324 8.132684 4.485840 46 H 2.766980 4.796049 4.187495 8.573698 5.083850 47 H 2.690402 4.482083 4.395360 9.435923 5.582071 48 H 3.436364 5.706837 5.403153 10.241438 6.526125 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036258 9.077169 9.030882 7.922165 6.712052 27 C 8.697865 9.605002 9.358672 8.136355 7.052410 28 C 10.081112 10.988208 10.717050 9.472538 8.413237 29 C 10.846584 11.853360 11.708252 10.518035 9.377296 30 C 10.332270 11.439212 11.457125 10.361461 9.131472 31 C 8.978948 10.109904 10.189649 9.146679 7.884843 32 H 7.950988 8.403065 8.135566 7.372023 6.861361 33 H 9.105889 10.073203 10.138310 9.240151 8.181471 34 H 5.102803 5.998487 5.846032 4.729624 3.535362 35 H 6.804424 8.074361 8.403164 7.546264 6.171288 36 H 2.932185 4.252801 5.275717 5.289040 4.291996 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247256 9.039762 8.662340 7.388258 6.405641 42 H 11.923641 12.919308 12.745116 11.534187 10.415450 43 H 11.065151 12.224292 12.324942 11.274819 10.012111 44 H 7.095092 8.253836 8.567162 7.791029 6.554663 45 H 5.426167 6.526754 6.825634 6.107270 4.917486 46 H 6.440605 7.428209 7.307448 6.150555 4.919973 47 H 6.779515 7.936334 8.091862 7.127189 5.814813 48 H 7.831911 8.934949 8.934945 7.822152 6.539940 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626959 5.615411 6.434893 7.196430 7.206165 33 H 3.175278 3.709776 4.123673 4.110917 3.623972 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302167 8.312331 9.600641 10.033415 9.220819 37 H 8.340628 9.143666 10.514299 11.166359 10.527551 38 H 10.055491 10.628995 12.014573 12.850465 12.390208 39 H 8.144276 8.173424 9.454867 10.592532 10.577966 40 H 5.893179 6.116874 7.454686 8.467414 8.313513 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745971 3.997359 4.938190 4.996119 4.060396 45 H 3.463059 4.490890 5.717371 6.142636 5.438190 46 H 3.324189 3.653391 4.731837 5.436321 5.219649 47 H 4.007287 4.726377 5.636931 5.956819 5.402243 48 H 2.666390 3.192215 3.926272 4.231998 3.842712 31 32 33 34 35 31 C 0.000000 32 H 6.470686 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042246 4.992275 0.000000 35 H 2.835494 7.123685 4.774892 3.474304 0.000000 36 H 7.861097 8.762347 8.544062 5.215457 5.207899 37 H 9.150487 8.406337 9.278382 5.631142 6.818184 38 H 11.044657 9.158195 10.911158 7.021967 8.942640 39 H 9.440866 7.425927 9.519217 5.018966 8.084044 40 H 7.126637 6.496853 7.598653 2.751852 5.630522 41 H 3.369662 5.280049 4.272466 3.172680 4.523885 42 H 3.390750 7.977485 4.877992 6.933498 6.066760 43 H 2.136516 7.994193 4.119910 6.556854 4.579254 44 H 2.813422 5.156331 2.673255 3.645019 2.556158 45 H 4.109559 4.603398 3.784961 2.558642 3.023084 46 H 4.246826 7.427323 6.271345 2.645502 3.063039 47 H 4.425967 8.601985 6.839905 3.873587 2.512079 48 H 3.062086 7.887290 5.749839 3.741395 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712169 2.456459 0.000000 39 H 6.302970 4.960224 4.307014 0.000000 40 H 4.764221 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803771 10.085481 7.323725 5.425347 42 H 11.096163 12.249404 13.921798 11.567062 9.485221 43 H 9.734934 11.177486 13.144206 11.543327 9.235543 44 H 6.030333 7.107050 9.061086 8.306181 6.113457 45 H 4.832711 5.528809 7.345014 6.678468 4.606749 46 H 5.806967 6.876207 8.453111 6.377257 4.041456 47 H 5.372196 6.965008 8.865019 7.545866 5.158516 48 H 6.702988 8.111894 9.923971 8.087140 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482630 5.996553 4.538952 0.000000 45 H 4.566478 7.202008 6.089954 1.771774 0.000000 46 H 3.494503 6.390407 6.054179 4.766646 4.410674 47 H 4.896083 6.869827 5.981179 4.904668 4.824809 48 H 3.557383 5.128044 4.538497 4.413757 4.739113 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293252 0.0722055 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1605587591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000038 0.000011 -0.000018 Rot= 1.000000 -0.000001 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2369 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2296 2094. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000030 0.000000685 0.000000521 2 9 0.000000443 0.000001058 0.000000655 3 9 -0.000000392 0.000000278 -0.000000206 4 8 -0.000000050 -0.000000140 -0.000000243 5 7 0.000000682 -0.000000366 0.000000556 6 7 0.000000586 -0.000000379 0.000000048 7 7 0.000001518 -0.000000468 0.000000341 8 7 -0.000000190 0.000000072 -0.000000261 9 7 -0.000000485 -0.000002055 -0.000001238 10 6 0.000000875 -0.000000860 0.000000176 11 6 0.000000677 -0.000000368 0.000000631 12 6 0.000000741 0.000000230 0.000000258 13 6 0.000000010 0.000000535 0.000000164 14 6 -0.000000223 0.000000437 0.000000145 15 6 -0.000000695 0.000000945 0.000000025 16 6 -0.000000073 0.000000482 0.000000310 17 6 -0.000000148 0.000000391 0.000000033 18 6 -0.000000114 0.000000014 -0.000000075 19 6 -0.000000260 -0.000001725 -0.000000904 20 6 -0.000000157 -0.000000474 -0.000000418 21 6 -0.000000045 -0.000000630 -0.000000287 22 6 -0.000000086 -0.000001080 -0.000000527 23 6 -0.000000306 -0.000001335 -0.000000731 24 6 -0.000000466 -0.000001105 -0.000000773 25 6 -0.000000424 -0.000000697 -0.000000593 26 6 -0.000000038 0.000000512 0.000000172 27 6 -0.000000217 0.000000289 0.000000062 28 6 -0.000000411 0.000000566 0.000000105 29 6 -0.000000060 0.000000880 0.000000261 30 6 0.000000039 0.000001079 0.000000657 31 6 -0.000000029 0.000000964 0.000000494 32 1 0.000001072 -0.000001155 0.000000070 33 1 0.000000900 0.000000290 0.000000521 34 1 -0.000000194 -0.000000207 0.000000016 35 1 -0.000000035 0.000001014 0.000000393 36 1 -0.000000009 0.000000287 0.000000154 37 1 0.000000136 -0.000000493 -0.000000092 38 1 0.000000022 -0.000001196 -0.000000500 39 1 -0.000000607 -0.000001328 -0.000000966 40 1 -0.000000493 -0.000000603 -0.000000558 41 1 -0.000000391 0.000000040 -0.000000179 42 1 -0.000000181 0.000001031 0.000000351 43 1 0.000000184 0.000001404 0.000000724 44 1 0.000000658 0.000000496 0.000000620 45 1 0.000000543 0.000000081 0.000000287 46 1 -0.000000808 0.000000557 -0.000000217 47 1 -0.000000813 0.000001049 -0.000000004 48 1 -0.000000716 0.000000994 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000072 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= -7.28D-12 DEPred=-3.61D-11 R= 2.02D-01 Trust test= 2.02D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00254 0.00307 0.00399 0.00520 Eigenvalues --- 0.00796 0.00940 0.01184 0.01418 0.01622 Eigenvalues --- 0.01797 0.01914 0.02041 0.02069 0.02079 Eigenvalues --- 0.02129 0.02139 0.02170 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02299 0.02397 Eigenvalues --- 0.02485 0.02502 0.03113 0.04614 0.04633 Eigenvalues --- 0.04870 0.05096 0.05435 0.05539 0.05579 Eigenvalues --- 0.05770 0.05989 0.06578 0.06706 0.07097 Eigenvalues --- 0.07427 0.08529 0.08570 0.09803 0.12593 Eigenvalues --- 0.14912 0.15544 0.15800 0.15875 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16012 Eigenvalues --- 0.16021 0.16090 0.16164 0.16866 0.18363 Eigenvalues --- 0.18840 0.19321 0.20605 0.22008 0.22070 Eigenvalues --- 0.22408 0.22924 0.23124 0.23379 0.23857 Eigenvalues --- 0.24068 0.24627 0.24745 0.24876 0.24974 Eigenvalues --- 0.25078 0.25154 0.25802 0.26019 0.26912 Eigenvalues --- 0.27458 0.29200 0.29450 0.29538 0.31094 Eigenvalues --- 0.32264 0.33478 0.34417 0.34485 0.34529 Eigenvalues --- 0.34591 0.34710 0.34814 0.35163 0.35329 Eigenvalues --- 0.35414 0.35462 0.35469 0.35492 0.35534 Eigenvalues --- 0.35684 0.35950 0.35967 0.36370 0.36703 Eigenvalues --- 0.39760 0.40202 0.40933 0.41741 0.42324 Eigenvalues --- 0.42859 0.44026 0.45370 0.45662 0.46566 Eigenvalues --- 0.46742 0.46814 0.47441 0.47561 0.47843 Eigenvalues --- 0.47996 0.48299 0.49129 0.51072 0.51795 Eigenvalues --- 0.52255 0.53625 0.54316 0.56082 0.59250 Eigenvalues --- 0.63090 0.67521 1.25868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.84693940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50152 0.49848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 -0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 -0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 -0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 -0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 -0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 -0.00000 0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 0.00000 2.49901 R13 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0.00000 -3.14143 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13287 -0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D100 0.00491 -0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D102 0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D105 -0.00973 0.00000 -0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 -0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 -0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000024 0.000004 NO Predicted change in Energy=-2.963334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699425 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391724 9.344669 -0.041139 4 8 0 1.083765 8.428163 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125983 10.941475 5.938226 7 7 0 2.680497 12.652118 4.565141 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766337 4.199555 11.972101 10 6 0 3.039763 11.828162 5.583320 11 6 0 1.458917 12.232380 4.281683 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352561 8.344643 4.379812 15 6 0 -1.369927 7.119546 3.456022 16 6 0 -1.475389 7.895770 5.810365 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981158 4.681603 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110598 6.362715 10.063659 22 6 0 0.820015 5.786822 10.912811 23 6 0 2.016297 5.273468 10.389818 24 6 0 2.265858 5.345450 9.012164 25 6 0 1.325419 5.920753 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891558 10.436086 2.100026 32 1 0 3.997563 11.885218 6.083299 33 1 0 0.800390 12.633054 3.523737 34 1 0 0.898005 7.980128 5.330227 35 1 0 -2.210837 8.979662 4.144130 36 1 0 -2.733850 7.070068 8.960987 37 1 0 -1.020677 6.776086 10.485700 38 1 0 0.630829 5.739531 11.979777 39 1 0 3.190777 4.948397 8.607664 40 1 0 1.513889 5.969586 7.105306 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462836 10.805717 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087780 4.836464 45 1 0 -0.251481 10.115230 6.146730 46 1 0 -0.490344 6.497008 3.635662 47 1 0 -2.265411 6.519778 3.637631 48 1 0 -1.371614 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883773 5.610024 2.852695 0.000000 6 N 5.939290 5.185765 6.194611 3.086515 1.350509 7 N 7.633131 5.325273 5.678065 4.516462 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385323 9 N 9.349189 12.699403 13.140765 9.010799 10.179486 10 C 7.219427 5.844008 6.182413 4.074447 2.083232 11 C 6.595978 4.017806 5.281647 3.827861 1.345665 12 C 4.088687 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715531 3.808568 5.597439 2.963711 5.059359 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927833 18 C 2.543211 6.359075 8.775228 4.071884 5.348032 19 C 8.188817 11.582905 12.241453 7.976194 9.179795 20 C 3.982842 7.642766 9.471577 4.748526 6.060819 21 C 4.699232 8.734570 10.828693 6.071169 7.054564 22 C 6.073791 9.959847 11.624008 6.958085 7.965350 23 C 6.764639 10.225719 11.203592 6.762863 8.012625 24 C 6.297181 9.316322 9.898075 5.606448 7.152831 25 C 4.981851 7.997016 8.961795 4.468594 6.129276 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931967 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682267 32 H 8.007340 6.918975 6.822158 4.796763 3.125431 33 H 6.776534 3.411438 5.104327 4.321768 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250551 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257540 10.605828 6.040633 6.851344 37 H 4.423417 8.746461 11.360301 6.573806 7.304351 38 H 6.770046 10.822198 12.672813 7.979106 8.813115 39 H 7.122441 9.755008 9.734859 5.794649 7.480957 40 H 4.926430 7.376996 7.951946 3.621711 5.633332 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443738 44 H 4.150508 2.316474 6.159691 3.361969 2.072170 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630915 5.190210 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446445 0.000000 9 N 9.195211 11.291055 7.632473 0.000000 10 C 1.321805 1.358184 5.750361 9.976977 0.000000 11 C 2.203530 1.322417 5.676947 11.357509 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297846 4.422839 2.970392 10.011488 4.295835 14 C 4.612207 5.903748 2.477550 10.051255 5.733746 15 C 5.743680 6.945893 3.172145 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039417 8.044842 2.306741 7.760519 7.355081 18 C 5.253645 7.379261 1.378673 6.862442 6.561259 19 C 8.261972 10.414786 6.486625 1.163221 9.128223 20 C 5.644377 7.883937 2.462906 5.393102 6.870767 21 C 6.556412 8.807979 3.732664 4.832395 7.737527 22 C 7.281655 9.533446 4.877859 3.510317 8.356348 23 C 7.207982 9.424038 5.089848 2.592210 8.192308 24 C 6.386247 8.563604 4.252126 3.510804 7.374378 25 C 5.553173 7.756031 2.871231 4.833461 6.673610 26 C 4.022941 4.382451 4.426895 11.345025 4.658959 27 C 4.396842 4.502874 5.181690 11.508516 4.787244 28 C 5.482402 5.080283 6.531170 12.821388 5.634371 29 C 6.175024 5.529949 7.207921 13.914757 6.305137 30 C 5.915502 5.427854 6.690447 13.789893 6.207706 31 C 4.908436 4.873106 5.365948 12.571721 5.433829 32 H 2.101074 2.151185 6.371522 9.685086 1.081949 33 H 3.232397 2.149346 6.170080 12.300227 3.147145 34 H 3.263000 5.058668 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909620 8.932966 3.350806 7.717453 8.208697 37 H 6.923254 9.125757 4.073566 5.635904 8.126744 38 H 8.111476 10.342234 5.835938 3.493279 9.153636 39 H 6.646553 8.714912 4.891959 3.494492 7.516690 40 H 5.143579 7.243592 2.525536 5.647321 6.242407 41 H 4.188417 4.577614 4.923455 10.698694 4.595733 42 H 7.122869 6.256764 8.280926 14.915693 7.130743 43 H 6.712468 6.093355 7.452642 14.704488 6.974849 44 H 3.262903 3.954967 4.085786 10.978682 4.118102 45 H 2.525566 4.187328 2.767144 9.223504 3.752846 46 H 5.648031 6.985953 2.990063 9.638145 6.684029 47 H 6.642927 7.932709 3.470416 10.546507 7.753033 48 H 6.086537 6.954893 4.179174 11.326854 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393191 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901283 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672503 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395030 8.971957 8.927802 8.919858 9.263327 20 C 7.400799 5.369042 5.282672 4.933504 5.478243 21 C 8.387347 6.411923 6.528214 6.146269 6.769015 22 C 9.269589 7.492019 7.594778 7.344564 7.885158 23 C 9.276122 7.683368 7.628820 7.543308 7.934233 24 C 8.393950 6.839687 6.597734 6.599000 6.872923 25 C 7.415392 5.641218 5.342545 5.237036 5.562486 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752895 3.588085 2.534632 3.622768 3.664270 28 C 4.416891 4.729875 3.809715 4.770087 4.655183 29 C 4.715340 5.090188 4.354571 5.125930 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601937 4.874272 5.925675 34 H 4.415395 2.666159 1.923663 2.470061 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131706 5.747480 5.876955 4.951734 5.671630 37 H 8.626085 6.565004 6.820608 6.312875 7.046724 38 H 10.104626 8.352763 8.556323 8.275259 8.863513 39 H 8.646957 7.296842 6.938849 7.074683 7.214799 40 H 6.870113 5.155218 4.626950 4.613648 4.791250 41 H 4.048367 3.828854 2.726278 3.862661 3.817576 42 H 5.548018 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099711 5.346364 44 H 2.716856 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177360 2.733012 4.179110 46 H 6.091918 4.227434 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883055 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428989 2.800893 24 C 5.545500 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290126 6.762854 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224540 7.967913 12.730615 9.097341 31 C 4.534389 6.862918 6.616151 11.491486 7.769958 32 H 6.778155 7.957518 7.075140 8.929971 7.175054 33 H 5.731465 7.623087 7.225664 11.307627 8.093144 34 H 2.422941 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648070 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035313 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643354 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787644 8.671977 13.627038 9.876251 44 H 3.379665 5.139474 5.008731 9.885166 6.130629 45 H 2.556775 3.927365 3.540330 8.132682 4.485843 46 H 2.766980 4.796045 4.187497 8.573707 5.083854 47 H 2.690401 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030879 7.922151 6.712038 27 C 8.697874 9.605009 9.358669 8.136341 7.052395 28 C 10.081121 10.988215 10.717047 9.472524 8.413223 29 C 10.846594 11.853367 11.708249 10.518022 9.377283 30 C 10.332280 11.439220 11.457122 10.361448 9.131459 31 C 8.978958 10.109912 10.189646 9.146666 7.884830 32 H 7.950993 8.403061 8.135525 7.371948 6.861293 33 H 9.105911 10.073216 10.138293 9.240107 8.181430 34 H 5.102811 5.998493 5.846029 4.729610 3.535345 35 H 6.804428 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275720 5.289046 4.292003 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247265 9.039768 8.662337 7.388242 6.405625 42 H 11.923650 12.919315 12.745113 11.534174 10.415438 43 H 11.065162 12.224299 12.324940 11.274807 10.012099 44 H 7.095117 8.253855 8.567162 7.791011 6.554645 45 H 5.426191 6.526772 6.825634 6.107250 4.917464 46 H 6.440604 7.428210 7.307457 6.150570 4.919987 47 H 6.779507 7.936329 8.091869 7.127205 5.814829 48 H 7.831910 8.934951 8.934951 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626967 5.615423 6.434909 7.196449 7.206182 33 H 3.175264 3.709752 4.123649 4.110902 3.623967 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340649 9.143685 10.514318 11.166378 10.527572 38 H 10.055505 10.629008 12.014586 12.850479 12.390222 39 H 8.144253 8.173399 9.454843 10.592509 10.577945 40 H 5.893153 6.116846 7.454660 8.467390 8.313490 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438187 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470699 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042232 4.992259 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762344 8.544083 5.215458 5.207899 37 H 9.150508 8.406372 9.278431 5.631160 6.818192 38 H 11.044671 9.158211 10.911187 7.021978 8.942644 39 H 9.440844 7.425821 9.519150 5.018944 8.084038 40 H 7.126614 6.496756 7.598586 2.751817 5.630515 41 H 3.369662 5.280056 4.272439 3.172680 4.523885 42 H 3.390750 7.977506 4.877977 6.933499 6.066761 43 H 2.136516 7.994211 4.119914 6.556854 4.579255 44 H 2.813418 5.156331 2.673262 3.645019 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246821 7.427318 6.271330 2.645507 3.063039 47 H 4.425966 8.601981 6.839901 3.873590 2.512080 48 H 3.062082 7.887292 5.749829 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302978 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803789 10.085493 7.323699 5.425317 42 H 11.096165 12.249423 13.921812 11.567039 9.485198 43 H 9.734938 11.177507 13.144220 11.543306 9.235521 44 H 6.030353 7.107094 9.061116 8.306149 6.113422 45 H 4.832723 5.528852 7.345043 6.678436 4.606708 46 H 5.806962 6.876202 8.453109 6.377276 4.041479 47 H 5.372186 6.964991 8.865009 7.545890 5.158545 48 H 6.702983 8.111891 9.923971 8.087153 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202007 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869825 5.981177 4.904672 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609244574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3054 2486. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000768 0.000000319 2 9 0.000000316 0.000001121 0.000000689 3 9 -0.000000483 0.000000311 -0.000000133 4 8 -0.000000176 -0.000000054 -0.000000092 5 7 0.000000797 -0.000000059 0.000000284 6 7 0.000000784 -0.000000630 0.000000180 7 7 0.000000978 -0.000000475 0.000000271 8 7 -0.000000195 0.000000042 -0.000000033 9 7 -0.000000371 -0.000002105 -0.000001133 10 6 0.000000975 -0.000000904 0.000000293 11 6 0.000000910 -0.000000154 0.000000462 12 6 0.000000498 0.000000168 0.000000376 13 6 0.000000043 0.000000321 0.000000160 14 6 -0.000000191 0.000000670 0.000000191 15 6 -0.000000672 0.000000828 -0.000000016 16 6 -0.000000182 0.000000498 0.000000118 17 6 0.000000021 0.000000295 0.000000122 18 6 -0.000000105 -0.000000038 -0.000000086 19 6 -0.000000457 -0.000001668 -0.000001072 20 6 -0.000000204 -0.000000460 -0.000000345 21 6 0.000000001 -0.000000637 -0.000000301 22 6 -0.000000048 -0.000001056 -0.000000517 23 6 -0.000000285 -0.000001315 -0.000000755 24 6 -0.000000465 -0.000001160 -0.000000742 25 6 -0.000000402 -0.000000749 -0.000000531 26 6 -0.000000029 0.000000528 0.000000216 27 6 -0.000000251 0.000000334 0.000000025 28 6 -0.000000273 0.000000508 0.000000067 29 6 -0.000000138 0.000000895 0.000000322 30 6 0.000000057 0.000001102 0.000000540 31 6 0.000000139 0.000000900 0.000000477 32 1 0.000001090 -0.000001162 0.000000087 33 1 0.000000978 0.000000170 0.000000655 34 1 -0.000000168 -0.000000135 -0.000000181 35 1 -0.000000039 0.000000955 0.000000411 36 1 0.000000021 0.000000313 0.000000172 37 1 0.000000143 -0.000000433 -0.000000107 38 1 0.000000043 -0.000001163 -0.000000514 39 1 -0.000000643 -0.000001349 -0.000000964 40 1 -0.000000526 -0.000000618 -0.000000580 41 1 -0.000000359 0.000000032 -0.000000191 42 1 -0.000000180 0.000001031 0.000000358 43 1 0.000000190 0.000001399 0.000000735 44 1 0.000000667 0.000000475 0.000000599 45 1 0.000000554 0.000000058 0.000000335 46 1 -0.000000831 0.000000543 -0.000000228 47 1 -0.000000822 0.000001059 0.000000009 48 1 -0.000000720 0.000000999 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000017 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= -4.14D-11 DEPred=-2.96D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00264 0.00304 0.00400 0.00489 Eigenvalues --- 0.00801 0.00944 0.01209 0.01403 0.01625 Eigenvalues --- 0.01797 0.01916 0.02043 0.02068 0.02080 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02237 0.02253 0.02264 0.02299 0.02399 Eigenvalues --- 0.02485 0.02503 0.03118 0.04624 0.04633 Eigenvalues --- 0.04906 0.05104 0.05428 0.05540 0.05582 Eigenvalues --- 0.05749 0.06006 0.06609 0.06708 0.07096 Eigenvalues --- 0.07424 0.08529 0.08566 0.09828 0.12593 Eigenvalues --- 0.14925 0.15550 0.15816 0.15885 0.15954 Eigenvalues --- 0.15997 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16021 0.16093 0.16159 0.16855 0.18447 Eigenvalues --- 0.18878 0.19317 0.20715 0.22022 0.22137 Eigenvalues --- 0.22469 0.22931 0.23132 0.23366 0.23853 Eigenvalues --- 0.24067 0.24641 0.24754 0.24878 0.24975 Eigenvalues --- 0.25079 0.25146 0.25798 0.26027 0.26906 Eigenvalues --- 0.27457 0.29178 0.29447 0.29540 0.31082 Eigenvalues --- 0.32314 0.33469 0.34441 0.34491 0.34531 Eigenvalues --- 0.34619 0.34708 0.34817 0.35187 0.35331 Eigenvalues --- 0.35414 0.35463 0.35468 0.35493 0.35538 Eigenvalues --- 0.35687 0.35936 0.35967 0.36390 0.36716 Eigenvalues --- 0.39766 0.40224 0.40922 0.41740 0.42330 Eigenvalues --- 0.42879 0.44085 0.45369 0.45785 0.46561 Eigenvalues --- 0.46778 0.46815 0.47455 0.47554 0.47842 Eigenvalues --- 0.47996 0.48301 0.49177 0.51128 0.51766 Eigenvalues --- 0.52325 0.53632 0.54315 0.56055 0.59264 Eigenvalues --- 0.63045 0.67534 1.25886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.22318030D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80936279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 0.00000 0.00000 0.00000 0.00000 -0.82018 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.862336D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979608 6.699426 2 9 0 -1.992927 10.817310 2.789999 3 9 0 2.391727 9.344670 -0.041138 4 8 0 1.083767 8.428165 4.480962 5 7 0 1.110809 11.214841 5.090536 6 7 0 2.125983 10.941480 5.938222 7 7 0 2.680489 12.652127 4.565140 8 7 0 -0.489386 7.380081 6.492348 9 7 0 3.766333 4.199544 11.972100 10 6 0 3.039760 11.828170 5.583317 11 6 0 1.458910 12.232386 4.281683 12 6 0 -0.109655 10.439073 5.114309 13 6 0 -0.053139 9.196323 4.182763 14 6 0 -1.352559 8.344642 4.379812 15 6 0 -1.369923 7.119544 3.456023 16 6 0 -1.475387 7.895770 5.810365 17 6 0 -2.183654 7.277689 8.054407 18 6 0 -0.864063 7.030349 7.772209 19 6 0 2.981154 4.681594 11.262026 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110595 6.362720 10.063660 22 6 0 0.820018 5.786824 10.912812 23 6 0 2.016295 5.273462 10.389817 24 6 0 2.265854 5.345439 9.012162 25 6 0 1.325415 5.920744 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188588 9.284526 1.974891 28 6 0 1.303371 9.709074 0.659853 29 6 0 0.339653 10.492825 0.044275 30 6 0 -0.778886 10.860404 0.785718 31 6 0 -0.891557 10.436085 2.100026 32 1 0 3.997560 11.885229 6.083294 33 1 0 0.800381 12.633059 3.523739 34 1 0 0.898006 7.980129 5.330227 35 1 0 -2.210835 8.979660 4.144129 36 1 0 -2.733847 7.070075 8.960990 37 1 0 -1.020670 6.776098 10.485702 38 1 0 0.630834 5.739538 11.979778 39 1 0 3.190769 4.948379 8.607662 40 1 0 1.513883 5.969574 7.105305 41 1 0 1.961106 8.671648 2.422046 42 1 0 0.462837 10.805715 -0.986425 43 1 0 -1.565312 11.471704 0.356969 44 1 0 -0.941796 11.087779 4.836465 45 1 0 -0.251480 10.115231 6.146730 46 1 0 -0.490340 6.497007 3.635665 47 1 0 -2.265407 6.519776 3.637632 48 1 0 -1.371609 7.427550 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447148 3.883771 5.610024 2.852697 0.000000 6 N 5.939288 5.185763 6.194608 3.086515 1.350509 7 N 7.633126 5.325269 5.678068 4.516466 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385327 9 N 9.349189 12.699405 13.140766 9.010801 10.179495 10 C 7.219424 5.844005 6.182412 4.074449 2.083232 11 C 6.595973 4.017803 5.281651 3.827864 1.345665 12 C 4.088683 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715533 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525983 4.976861 5.927831 18 C 2.543211 6.359074 8.775228 4.071884 5.348034 19 C 8.188816 11.582907 12.241454 7.976195 9.179804 20 C 3.982842 7.642767 9.471578 4.748526 6.060823 21 C 4.699232 8.734569 10.828692 6.071168 7.054564 22 C 6.073791 9.959846 11.624008 6.958084 7.965352 23 C 6.764638 10.225720 11.203594 6.762864 8.012632 24 C 6.297181 9.316325 9.898077 5.606452 7.152843 25 C 4.981850 7.997019 8.961798 4.468598 6.129287 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595434 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931965 2.343692 3.610253 4.800010 4.714661 31 C 5.611589 1.354404 4.068872 3.688158 3.682266 32 H 8.007339 6.918972 6.822155 4.796765 3.125431 33 H 6.776528 3.411434 5.104335 4.321773 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250554 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257539 10.605828 6.040632 6.851342 37 H 4.423417 8.746458 11.360298 6.573803 7.304346 38 H 6.770047 10.822196 12.672811 7.979104 8.813115 39 H 7.122441 9.755012 9.734864 5.794654 7.480973 40 H 4.926429 7.377000 7.951951 3.621718 5.633347 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125088 43 H 7.374414 2.555528 4.510091 5.769582 5.443736 44 H 4.150501 2.316474 6.159692 3.361969 2.072169 45 H 3.497453 3.846192 6.772740 2.721003 2.044632 46 H 4.208453 4.651660 5.471231 2.630915 5.190211 47 H 3.463496 4.388796 6.572843 3.945899 5.962667 48 H 4.611368 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446449 0.000000 9 N 9.195223 11.291070 7.632473 0.000000 10 C 1.321805 1.358184 5.750366 9.976993 0.000000 11 C 2.203531 1.322417 5.676950 11.357520 2.087278 12 C 2.435019 3.603345 3.376481 10.049095 3.473956 13 C 3.297845 4.422841 2.970392 10.011490 4.295835 14 C 4.612207 5.903748 2.477550 10.051255 5.733747 15 C 5.743680 6.945895 3.172144 10.364897 6.792779 16 C 4.718321 6.437765 1.305080 8.894082 5.991817 17 C 6.039418 8.044840 2.306741 7.760518 7.355081 18 C 5.253649 7.379263 1.378673 6.862442 6.561263 19 C 8.261983 10.414800 6.486625 1.163221 9.128238 20 C 5.644384 7.883943 2.462905 5.393102 6.870774 21 C 6.556414 8.807980 3.732663 4.832395 7.737529 22 C 7.281660 9.533450 4.877859 3.510317 8.356353 23 C 7.207993 9.424050 5.089847 2.592210 8.192322 24 C 6.386262 8.563622 4.252126 3.510804 7.374396 25 C 5.553187 7.756046 2.871231 4.833460 6.673626 26 C 4.022939 4.382451 4.426896 11.345027 4.658958 27 C 4.396839 4.502876 5.181691 11.508518 4.787243 28 C 5.482399 5.080284 6.531171 12.821390 5.634369 29 C 6.175021 5.529948 7.207921 13.914759 6.305134 30 C 5.915499 5.427852 6.690447 13.789895 6.207703 31 C 4.908434 4.873104 5.365948 12.571723 5.433827 32 H 2.101074 2.151185 6.371528 9.685105 1.081949 33 H 3.232397 2.149346 6.170082 12.300238 3.147146 34 H 3.263002 5.058673 1.906683 8.163001 4.411189 35 H 5.086796 6.131013 3.322074 10.947748 6.144430 36 H 6.909620 8.932964 3.350806 7.717453 8.208696 37 H 6.923251 9.125752 4.073565 5.635903 8.126741 38 H 8.111478 10.342236 5.835937 3.493278 9.153638 39 H 6.646573 8.714935 4.891960 3.494491 7.516714 40 H 5.143598 7.243613 2.525536 5.647320 6.242428 41 H 4.188415 4.577617 4.923456 10.698696 4.595733 42 H 7.122866 6.256764 8.280927 14.915695 7.130740 43 H 6.712465 6.093352 7.452642 14.704490 6.974846 44 H 3.262904 3.954966 4.085786 10.978686 4.118101 45 H 2.525567 4.187327 2.767146 9.223508 3.752846 46 H 5.648031 6.985957 2.990060 9.638140 6.684030 47 H 6.642927 7.932710 3.470414 10.546502 7.753034 48 H 6.086536 6.954894 4.179173 11.326850 6.993613 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543803 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214620 4.789572 4.817663 3.915578 4.672505 18 C 6.681404 4.387820 4.270031 3.670743 4.346644 19 C 10.395041 8.971961 8.927803 8.919857 9.263323 20 C 7.400804 5.369043 5.282673 4.933504 5.478241 21 C 8.387347 6.411921 6.528213 6.146269 6.769014 22 C 9.269591 7.492019 7.594778 7.344563 7.885156 23 C 9.276131 7.683371 7.628822 7.543307 7.934230 24 C 8.393964 6.839694 6.597737 6.599000 6.872918 25 C 7.415404 5.641225 5.342548 5.237036 5.562482 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655184 29 C 4.715341 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415399 2.666160 1.923663 2.470061 3.065412 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131702 5.747477 5.876954 4.951734 5.671631 37 H 8.626080 6.564998 6.820605 6.312874 7.046724 38 H 10.104626 8.352762 8.556321 8.275258 8.863512 39 H 8.646976 7.296851 6.938854 7.074683 7.214794 40 H 6.870130 5.155227 4.626956 4.613648 4.791245 41 H 4.048371 3.828854 2.726278 3.862662 3.817577 42 H 5.548019 6.138495 5.438463 6.176491 6.056584 43 H 5.012778 5.081097 4.701141 5.099710 5.346364 44 H 2.716855 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177360 2.733013 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865288 6.247887 5.756034 10.290128 6.762854 27 C 4.871987 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224539 7.967912 12.730617 9.097341 31 C 4.534388 6.862917 6.616151 11.491488 7.769958 32 H 6.778158 7.957520 7.075145 8.929989 7.175063 33 H 5.731464 7.623083 7.225664 11.307636 8.093147 34 H 2.422941 4.172673 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521880 8.787642 8.671976 13.627040 9.876251 44 H 3.379663 5.139469 5.008729 9.885169 6.130629 45 H 2.556775 3.927362 3.540330 8.132686 4.485844 46 H 2.766980 4.796046 4.187496 8.573703 5.083852 47 H 2.690402 4.482077 4.395358 9.435925 5.582071 48 H 3.436364 5.706834 5.403154 10.241442 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030881 7.922154 6.712041 27 C 8.697873 9.605008 9.358670 8.136344 7.052398 28 C 10.081120 10.988214 10.717048 9.472526 8.413226 29 C 10.846593 11.853366 11.708250 10.518024 9.377286 30 C 10.332278 11.439219 11.457124 10.361451 9.131462 31 C 8.978957 10.109912 10.189648 9.146669 7.884833 32 H 7.950997 8.403069 8.135541 7.371970 6.861312 33 H 9.105910 10.073218 10.138301 9.240119 8.181441 34 H 5.102810 5.998493 5.846030 4.729613 3.535348 35 H 6.804428 8.074363 8.403164 7.546261 6.171284 36 H 2.932181 4.252799 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247264 9.039768 8.662338 7.388246 6.405629 42 H 11.923649 12.919314 12.745115 11.534177 10.415440 43 H 11.065161 12.224299 12.324941 11.274810 10.012102 44 H 7.095114 8.253854 8.567164 7.791016 6.554650 45 H 5.426189 6.526772 6.825637 6.107257 4.917471 46 H 6.440603 7.428208 7.307452 6.150564 4.919982 47 H 6.779507 7.936328 8.091865 7.127199 5.814824 48 H 7.831909 8.934949 8.934948 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434906 7.196445 7.206179 33 H 3.175268 3.709758 4.123655 4.110906 3.623969 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340646 9.143682 10.514316 11.166376 10.527569 38 H 10.055503 10.629007 12.014584 12.850477 12.390220 39 H 8.144258 8.173404 9.454848 10.592513 10.577949 40 H 5.893158 6.116851 7.454665 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996116 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042237 4.992263 0.000000 35 H 2.835494 7.123683 4.774896 3.474304 0.000000 36 H 7.861100 8.762345 8.544077 5.215457 5.207899 37 H 9.150505 8.406370 9.278424 5.631157 6.818191 38 H 11.044670 9.158215 10.911186 7.021976 8.942644 39 H 9.440849 7.425849 9.519166 5.018948 8.084039 40 H 7.126618 6.496779 7.598601 2.751824 5.630516 41 H 3.369662 5.280056 4.272446 3.172680 4.523885 42 H 3.390750 7.977502 4.877981 6.933499 6.066760 43 H 2.136516 7.994207 4.119913 6.556854 4.579254 44 H 2.813419 5.156331 2.673260 3.645019 2.556160 45 H 4.109557 4.603396 3.784964 2.558643 3.023079 46 H 4.246822 7.427320 6.271334 2.645506 3.063039 47 H 4.425966 8.601982 6.839902 3.873589 2.512080 48 H 3.062083 7.887292 5.749831 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803786 10.085492 7.323704 5.425323 42 H 11.096164 12.249421 13.921810 11.567044 9.485202 43 H 9.734937 11.177504 13.144219 11.543310 9.235525 44 H 6.030348 7.107088 9.061113 8.306157 6.113429 45 H 4.832720 5.528846 7.345040 6.678444 4.606717 46 H 5.806963 6.876202 8.453107 6.377270 4.041472 47 H 5.372188 6.964993 8.865009 7.545882 5.158537 48 H 6.702984 8.111891 9.923969 8.087148 5.702622 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410674 47 H 4.896081 6.869825 5.981177 4.904671 4.824808 48 H 3.557383 5.128041 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607840212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 954. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 2242. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 2 cycles NFock= 2 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 0.000000062 0.000000740 0.000000313 2 9 0.000000310 0.000001129 0.000000694 3 9 -0.000000487 0.000000308 -0.000000132 4 8 -0.000000143 -0.000000063 -0.000000123 5 7 0.000000648 0.000000037 0.000000123 6 7 0.000000955 -0.000000669 0.000000413 7 7 0.000000838 -0.000000594 0.000000232 8 7 -0.000000128 0.000000056 -0.000000027 9 7 -0.000000413 -0.000002060 -0.000001175 10 6 0.000000988 -0.000000859 0.000000241 11 6 0.000001097 -0.000000020 0.000000441 12 6 0.000000405 0.000000073 0.000000352 13 6 0.000000047 0.000000319 0.000000165 14 6 -0.000000191 0.000000653 0.000000218 15 6 -0.000000675 0.000000840 0.000000001 16 6 -0.000000317 0.000000541 0.000000035 17 6 0.000000031 0.000000292 0.000000084 18 6 -0.000000099 -0.000000104 0.000000081 19 6 -0.000000148 -0.000001866 -0.000000791 20 6 -0.000000210 -0.000000453 -0.000000370 21 6 -0.000000037 -0.000000633 -0.000000412 22 6 -0.000000265 -0.000000986 -0.000000455 23 6 -0.000000369 -0.000001260 -0.000000832 24 6 -0.000000430 -0.000001112 -0.000000969 25 6 -0.000000490 -0.000000685 -0.000000523 26 6 -0.000000017 0.000000529 0.000000224 27 6 -0.000000230 0.000000322 0.000000006 28 6 -0.000000298 0.000000521 0.000000063 29 6 -0.000000121 0.000000886 0.000000332 30 6 0.000000070 0.000001101 0.000000537 31 6 0.000000114 0.000000921 0.000000456 32 1 0.000001060 -0.000001176 0.000000077 33 1 0.000000995 0.000000137 0.000000688 34 1 -0.000000169 -0.000000141 -0.000000159 35 1 -0.000000034 0.000000959 0.000000414 36 1 0.000000024 0.000000312 0.000000161 37 1 0.000000154 -0.000000467 -0.000000103 38 1 0.000000050 -0.000001193 -0.000000472 39 1 -0.000000590 -0.000001347 -0.000000951 40 1 -0.000000503 -0.000000607 -0.000000569 41 1 -0.000000361 0.000000027 -0.000000186 42 1 -0.000000181 0.000001030 0.000000365 43 1 0.000000192 0.000001401 0.000000739 44 1 0.000000669 0.000000493 0.000000601 45 1 0.000000560 0.000000058 0.000000369 46 1 -0.000000828 0.000000543 -0.000000228 47 1 -0.000000818 0.000001062 0.000000008 48 1 -0.000000720 0.000001004 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000053 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 Trust test= 0.00D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00253 0.00307 0.00398 0.00520 Eigenvalues --- 0.00800 0.00938 0.01192 0.01413 0.01623 Eigenvalues --- 0.01797 0.01916 0.02043 0.02069 0.02078 Eigenvalues --- 0.02129 0.02139 0.02170 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02300 0.02397 Eigenvalues --- 0.02485 0.02502 0.03114 0.04622 0.04638 Eigenvalues --- 0.04871 0.05104 0.05438 0.05540 0.05580 Eigenvalues --- 0.05776 0.05987 0.06580 0.06710 0.07100 Eigenvalues --- 0.07424 0.08519 0.08568 0.09819 0.12598 Eigenvalues --- 0.14947 0.15536 0.15810 0.15877 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16020 0.16093 0.16162 0.16861 0.18350 Eigenvalues --- 0.18864 0.19331 0.20665 0.22005 0.22080 Eigenvalues --- 0.22384 0.22927 0.23117 0.23375 0.23846 Eigenvalues --- 0.24050 0.24649 0.24740 0.24885 0.24974 Eigenvalues --- 0.25081 0.25159 0.25806 0.26036 0.26904 Eigenvalues --- 0.27454 0.29211 0.29448 0.29534 0.31093 Eigenvalues --- 0.32307 0.33468 0.34437 0.34489 0.34530 Eigenvalues --- 0.34616 0.34706 0.34816 0.35203 0.35330 Eigenvalues --- 0.35414 0.35461 0.35469 0.35492 0.35543 Eigenvalues --- 0.35686 0.35936 0.35967 0.36390 0.36737 Eigenvalues --- 0.39751 0.40192 0.41001 0.41751 0.42324 Eigenvalues --- 0.42868 0.44060 0.45367 0.45677 0.46556 Eigenvalues --- 0.46743 0.46813 0.47460 0.47556 0.47852 Eigenvalues --- 0.47995 0.48315 0.49119 0.50999 0.51744 Eigenvalues --- 0.52396 0.53650 0.54337 0.56070 0.59270 Eigenvalues --- 0.63008 0.67593 1.25860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.36559673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84742094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.600035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979595 6.699424 2 9 0 -1.992925 10.817323 2.790005 3 9 0 2.391710 9.344655 -0.041146 4 8 0 1.083763 8.428163 4.480960 5 7 0 1.110822 11.214834 5.090535 6 7 0 2.125986 10.941473 5.938233 7 7 0 2.680522 12.652094 4.565130 8 7 0 -0.489388 7.380089 6.492352 9 7 0 3.766344 4.199572 11.972105 10 6 0 3.039776 11.828148 5.583321 11 6 0 1.458940 12.232363 4.281670 12 6 0 -0.109649 10.439076 5.114308 13 6 0 -0.053142 9.196325 4.182763 14 6 0 -1.352564 8.344650 4.379815 15 6 0 -1.369937 7.119553 3.456024 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183662 7.277674 8.054403 18 6 0 -0.864067 7.030346 7.772209 19 6 0 2.981162 4.681616 11.262030 20 6 0 0.123592 6.433524 8.681912 21 6 0 -0.110620 6.362675 10.063655 22 6 0 0.819995 5.786785 10.912807 23 6 0 2.016299 5.273477 10.389820 24 6 0 2.265880 5.345500 9.012172 25 6 0 1.325438 5.920798 8.171881 26 6 0 0.072053 9.645871 2.730913 27 6 0 1.188578 9.284519 1.974887 28 6 0 1.303359 9.709066 0.659848 29 6 0 0.339644 10.492823 0.044273 30 6 0 -0.778890 10.860409 0.785720 31 6 0 -0.891559 10.436091 2.100028 32 1 0 3.997573 11.885203 6.083305 33 1 0 0.800422 12.633032 3.523715 34 1 0 0.898003 7.980130 5.330226 35 1 0 -2.210839 8.979671 4.144136 36 1 0 -2.733858 7.070053 8.960983 37 1 0 -1.020717 6.776009 10.485692 38 1 0 0.630793 5.739462 11.979769 39 1 0 3.190816 4.948482 8.607677 40 1 0 1.513925 5.969662 7.105318 41 1 0 1.961094 8.671636 2.422039 42 1 0 0.462826 10.805713 -0.986427 43 1 0 -1.565314 11.471714 0.356973 44 1 0 -0.941786 11.087788 4.836465 45 1 0 -0.251475 10.115235 6.146730 46 1 0 -0.490355 6.497012 3.635662 47 1 0 -2.265421 6.519788 3.637636 48 1 0 -1.371625 7.427561 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717699 5.423024 0.000000 4 O 4.638885 4.246577 4.795845 0.000000 5 N 5.447166 3.883773 5.610026 2.852691 0.000000 6 N 5.939299 5.185767 6.194628 3.086519 1.350510 7 N 7.633146 5.325276 5.678059 4.516450 2.192196 8 N 2.556046 5.270917 7.405865 2.760246 4.385320 9 N 9.349190 12.699400 13.140765 9.010798 10.179475 10 C 7.219438 5.844011 6.182424 4.074443 2.083233 11 C 6.595996 4.017807 5.281634 3.827847 1.345665 12 C 4.088701 3.015325 5.833804 2.422630 1.446345 13 C 4.036805 2.886203 4.882695 1.404117 2.500648 14 C 2.848751 3.008599 5.879158 2.439855 3.848551 15 C 3.715523 3.808569 5.597434 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932581 4.268818 17 C 1.714619 6.346603 9.525983 4.976864 5.927846 18 C 2.543212 6.359077 8.775228 4.071886 5.348037 19 C 8.188818 11.582903 12.241453 7.976193 9.179785 20 C 3.982842 7.642768 9.471578 4.748527 6.060820 21 C 4.699231 8.734583 10.828706 6.071184 7.054594 22 C 6.073790 9.959857 11.624020 6.958097 7.965372 23 C 6.764639 10.225718 11.203593 6.762863 8.012618 24 C 6.297183 9.316310 9.898063 5.606434 7.152795 25 C 4.981853 7.997004 8.961783 4.468578 6.129239 26 C 5.268038 2.374853 3.627100 2.359879 3.018029 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344877 4.036066 4.683524 29 C 7.844187 3.617350 2.352990 4.949820 5.155654 30 C 6.931970 2.343692 3.610253 4.800010 4.714664 31 C 5.611596 1.354404 4.068872 3.688158 3.682268 32 H 8.007349 6.918978 6.822176 4.796762 3.125431 33 H 6.776555 3.411439 5.104298 4.321750 2.136015 34 H 4.098938 4.781198 5.739750 0.978005 3.250547 35 H 2.845901 2.293059 6.231633 3.357381 4.114007 36 H 2.448585 7.257546 10.605828 6.040637 6.851360 37 H 4.423415 8.746486 11.360323 6.573832 7.304406 38 H 6.770045 10.822215 12.672831 7.979125 8.813153 39 H 7.122444 9.754987 9.734837 5.794623 7.480898 40 H 4.926434 7.376973 7.951920 3.621674 5.633264 41 H 6.560959 4.513716 2.589530 2.251254 3.783079 42 H 8.877646 4.504696 2.597853 5.994216 6.125091 43 H 7.374420 2.555528 4.510091 5.769582 5.443739 44 H 4.150525 2.316472 6.159692 3.361969 2.072171 45 H 3.497472 3.846190 6.772742 2.721004 2.044631 46 H 4.208443 4.651659 5.471224 2.630916 5.190208 47 H 3.463478 4.388797 6.572837 3.945900 5.962666 48 H 4.611358 3.467378 4.882055 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446437 0.000000 9 N 9.195195 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976955 0.000000 11 C 2.203531 1.322417 5.676941 11.357493 2.087278 12 C 2.435019 3.603345 3.376478 10.049085 3.473956 13 C 3.297850 4.422834 2.970391 10.011487 4.295835 14 C 4.612208 5.903744 2.477551 10.051256 5.733745 15 C 5.743684 6.945886 3.172149 10.364907 6.792777 16 C 4.718320 6.437764 1.305080 8.894083 5.991815 17 C 6.039425 8.044855 2.306741 7.760520 7.355091 18 C 5.253646 7.379262 1.378673 6.862443 6.561259 19 C 8.261958 10.414767 6.486626 1.163221 9.128203 20 C 5.644374 7.883933 2.462905 5.393103 6.870761 21 C 6.556440 8.808010 3.732667 4.832395 7.737557 22 C 7.281677 9.533469 4.877862 3.510317 8.356370 23 C 7.207971 9.424023 5.089848 2.592210 8.192293 24 C 6.386203 8.563552 4.252124 3.510804 7.374324 25 C 5.553129 7.755982 2.871227 4.833461 6.673559 26 C 4.022949 4.382447 4.426895 11.345024 4.658964 27 C 4.396855 4.502867 5.181690 11.508516 4.787252 28 C 5.482416 5.080278 6.531170 12.821388 5.634381 29 C 6.175036 5.529947 7.207921 13.914757 6.305146 30 C 5.915510 5.427855 6.690447 13.789892 6.207714 31 C 4.908442 4.873106 5.365948 12.571720 5.433834 32 H 2.101074 2.151186 6.371514 9.685058 1.081949 33 H 3.232397 2.149346 6.170074 12.300213 3.147145 34 H 3.263000 5.058655 1.906683 8.162999 4.411178 35 H 5.086796 6.131014 3.322073 10.947747 6.144431 36 H 6.909630 8.932984 3.350806 7.717457 8.208710 37 H 6.923310 9.125821 4.073572 5.635903 8.126805 38 H 8.111515 10.342279 5.835941 3.493279 9.153679 39 H 6.646483 8.714828 4.891955 3.494493 7.516605 40 H 5.143502 7.243507 2.525529 5.647320 6.242320 41 H 4.188432 4.577604 4.923454 10.698694 4.595740 42 H 7.122882 6.256763 8.280926 14.915692 7.130753 43 H 6.712474 6.093357 7.452642 14.704486 6.974856 44 H 3.262901 3.954971 4.085787 10.978678 4.118102 45 H 2.525561 4.187328 2.767143 9.223500 3.752843 46 H 5.648035 6.985943 2.990067 9.638154 6.684027 47 H 6.642929 7.932703 3.470420 10.546515 7.753032 48 H 6.086542 6.954886 4.179177 11.326861 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393184 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901276 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969534 2.522563 1.504346 2.481244 17 C 7.214638 4.789587 4.817668 3.915578 4.672497 18 C 6.681407 4.387827 4.270034 3.670743 4.346644 19 C 10.395016 8.971953 8.927800 8.919859 9.263332 20 C 7.400798 5.369045 5.282674 4.933505 5.478244 21 C 8.387378 6.411948 6.528228 6.146274 6.769012 22 C 9.269612 7.492039 7.594790 7.344567 7.885156 23 C 9.276112 7.683366 7.628820 7.543309 7.934237 24 C 8.393908 6.839664 6.597720 6.598997 6.872933 25 C 7.415350 5.641194 5.342530 5.237033 5.562496 26 C 3.319374 2.518484 1.525002 2.538028 2.997899 27 C 3.752882 3.588086 2.534632 3.622766 3.664266 28 C 4.416880 4.729876 3.809715 4.770086 4.655179 29 C 4.715332 5.090188 4.354571 5.125929 5.093296 30 C 4.371705 4.400236 3.851725 4.424440 4.633990 31 C 3.675731 3.114045 2.564712 3.127952 3.614830 32 H 3.132262 4.460887 5.220193 6.637873 7.643571 33 H 1.081054 2.858611 3.601926 4.874266 5.925663 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131726 5.747495 5.876960 4.951733 5.671622 37 H 8.626146 6.565049 6.820634 6.312883 7.046716 38 H 10.104668 8.352795 8.556341 8.275264 8.863509 39 H 8.646887 7.296802 6.938825 7.074678 7.214814 40 H 6.870039 5.155170 4.626919 4.613641 4.791268 41 H 4.048352 3.828856 2.726278 3.862659 3.817571 42 H 5.548010 6.138495 5.438463 6.176490 6.056581 43 H 5.012778 5.081096 4.701141 5.099711 5.346363 44 H 2.716862 1.091089 2.189668 2.811063 4.223247 45 H 3.299424 1.091275 2.177360 2.733012 4.179110 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849756 4.710493 3.514996 2.171235 1.092975 48 H 5.883047 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597316 2.535700 1.469430 4.229882 0.000000 21 C 4.722652 3.028501 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428989 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247891 5.756036 10.290126 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365226 28 C 6.126772 8.529386 7.903098 11.853124 8.744972 29 C 6.579275 8.992576 8.553284 12.906813 9.546381 30 C 5.875479 8.224544 7.967915 12.730615 9.097342 31 C 4.534390 6.862922 6.616154 11.491485 7.769959 32 H 6.778154 7.957525 7.075138 8.929947 7.175046 33 H 5.731467 7.623106 7.225670 11.307615 8.093144 34 H 2.422943 4.172677 3.157572 7.099721 3.771670 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607640 2.940759 37 H 4.829002 2.741401 2.729875 4.583036 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675961 3.408626 40 H 3.784549 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268946 9.752243 6.897215 42 H 7.643353 10.059202 9.629525 13.923767 10.616397 43 H 6.521882 8.787647 8.671979 13.627037 9.876253 44 H 3.379670 5.139489 5.008739 9.885163 6.130633 45 H 2.556778 3.927380 3.540338 8.132679 4.485847 46 H 2.766980 4.796039 4.187496 8.573715 5.083857 47 H 2.690400 4.482065 4.395356 9.435937 5.582073 48 H 3.436364 5.706827 5.403154 10.241451 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402906 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036283 9.077188 9.030879 7.922138 6.712024 27 C 8.697888 9.605020 9.358669 8.136328 7.052381 28 C 10.081134 10.988226 10.717048 9.472512 8.413210 29 C 10.846606 11.853378 11.708249 10.518010 9.377271 30 C 10.332293 11.439231 11.457122 10.361436 9.131447 31 C 8.978972 10.109923 10.189646 9.146654 7.884817 32 H 7.951022 8.403083 8.135506 7.371889 6.861238 33 H 9.105942 10.073240 10.138285 9.240068 8.181392 34 H 5.102825 5.998505 5.846029 4.729597 3.535329 35 H 6.804432 8.074367 8.403163 7.546257 6.171280 36 H 2.932174 4.252795 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146994 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084780 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247278 9.039780 8.662337 7.388229 6.405611 42 H 11.923663 12.919326 12.745114 11.534163 10.415426 43 H 11.065175 12.224310 12.324939 11.274796 10.012088 44 H 7.095142 8.253874 8.567161 7.790990 6.554624 45 H 5.426219 6.526793 6.825632 6.107227 4.917438 46 H 6.440600 7.428209 7.307463 6.150583 4.920001 47 H 6.779496 7.936322 8.091874 7.127221 5.814846 48 H 7.831908 8.934951 8.934956 7.822171 6.539957 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626975 5.615435 6.434924 7.196462 7.206192 33 H 3.175246 3.709726 4.123622 4.110879 3.623952 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002186 5.059987 4.106897 36 H 7.302173 8.312334 9.600643 10.033418 9.220825 37 H 8.340674 9.143709 10.514342 11.166402 10.527595 38 H 10.055523 10.629027 12.014604 12.850497 12.390240 39 H 8.144230 8.173376 9.454821 10.592487 10.577923 40 H 5.893125 6.116817 7.454634 8.467365 8.313467 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938186 4.996114 4.060390 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324182 3.653380 4.731826 5.436311 5.219642 47 H 4.007284 4.726371 5.636924 5.956814 5.402240 48 H 2.666386 3.192210 3.926266 4.231991 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470706 0.000000 33 H 3.117087 4.163235 0.000000 34 H 4.434914 5.042227 4.992244 0.000000 35 H 2.835495 7.123684 4.774898 3.474304 0.000000 36 H 7.861105 8.762355 8.544106 5.215462 5.207898 37 H 9.150533 8.406433 9.278491 5.631183 6.818201 38 H 11.044689 9.158255 10.911230 7.021995 8.942649 39 H 9.440823 7.425726 9.519084 5.018921 8.084032 40 H 7.126589 6.496664 7.598517 2.751780 5.630508 41 H 3.369662 5.280069 4.272412 3.172680 4.523884 42 H 3.390750 7.977521 4.877955 6.933499 6.066761 43 H 2.136516 7.994220 4.119905 6.556854 4.579256 44 H 2.813418 5.156331 2.673271 3.645019 2.556163 45 H 4.109556 4.603392 3.784969 2.558643 3.023077 46 H 4.246820 7.427318 6.271314 2.645510 3.063039 47 H 4.425965 8.601981 6.839892 3.873592 2.512080 48 H 3.062081 7.887295 5.749814 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312153 0.000000 38 H 4.712156 2.456457 0.000000 39 H 6.302988 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803812 10.085512 7.323675 5.425286 42 H 11.096166 12.249446 13.921830 11.567018 9.485174 43 H 9.734942 11.177531 13.144238 11.543286 9.235499 44 H 6.030370 7.107140 9.061147 8.306113 6.113380 45 H 4.832740 5.528903 7.345076 6.678396 4.606659 46 H 5.806954 6.876193 8.453104 6.377296 4.041503 47 H 5.372173 6.964971 8.864996 7.545915 5.158577 48 H 6.702976 8.111887 9.923968 8.087166 5.702641 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996547 4.538947 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494492 6.390396 6.054172 4.766649 4.410676 47 H 4.896076 6.869822 5.981177 4.904674 4.824808 48 H 3.557379 5.128037 4.538491 4.413757 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610334513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000020 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000171 0.000000750 0.000000427 2 9 0.000000325 0.000001100 0.000000660 3 9 -0.000000463 0.000000325 -0.000000162 4 8 -0.000000133 -0.000000053 -0.000000294 5 7 0.000000687 -0.000000565 0.000000684 6 7 0.000000536 -0.000000368 -0.000000234 7 7 0.000001597 -0.000000386 0.000000513 8 7 -0.000000455 0.000000189 -0.000000280 9 7 -0.000000515 -0.000002026 -0.000001260 10 6 0.000000872 -0.000000833 0.000000140 11 6 0.000000764 -0.000000376 0.000000740 12 6 0.000000743 0.000000231 0.000000391 13 6 0.000000038 0.000000548 0.000000147 14 6 -0.000000190 0.000000656 0.000000175 15 6 -0.000000645 0.000000776 -0.000000014 16 6 0.000000383 0.000000249 0.000000353 17 6 -0.000000161 0.000000364 0.000000172 18 6 -0.000000199 0.000000052 -0.000000372 19 6 -0.000000422 -0.000001688 -0.000001048 20 6 -0.000000127 -0.000000499 -0.000000180 21 6 -0.000000032 -0.000000650 -0.000000192 22 6 0.000000227 -0.000001142 -0.000000637 23 6 -0.000000361 -0.000001290 -0.000000673 24 6 -0.000000535 -0.000001178 -0.000000570 25 6 -0.000000242 -0.000000807 -0.000000611 26 6 -0.000000043 0.000000487 0.000000237 27 6 -0.000000229 0.000000334 0.000000010 28 6 -0.000000301 0.000000478 0.000000151 29 6 -0.000000140 0.000000926 0.000000279 30 6 0.000000078 0.000001089 0.000000501 31 6 0.000000093 0.000000929 0.000000542 32 1 0.000001046 -0.000001131 0.000000046 33 1 0.000000804 0.000000305 0.000000439 34 1 -0.000000248 -0.000000187 0.000000006 35 1 -0.000000052 0.000001000 0.000000387 36 1 0.000000086 0.000000307 0.000000169 37 1 0.000000133 -0.000000395 -0.000000127 38 1 0.000000049 -0.000001150 -0.000000530 39 1 -0.000000662 -0.000001363 -0.000000961 40 1 -0.000000578 -0.000000625 -0.000000587 41 1 -0.000000341 0.000000039 -0.000000196 42 1 -0.000000176 0.000001024 0.000000364 43 1 0.000000178 0.000001398 0.000000739 44 1 0.000000668 0.000000471 0.000000529 45 1 0.000000539 0.000000080 0.000000310 46 1 -0.000000851 0.000000558 -0.000000233 47 1 -0.000000852 0.000001037 0.000000007 48 1 -0.000000724 0.000001011 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000079 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= 3.64D-11 DEPred=-1.60D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00261 0.00303 0.00402 0.00493 Eigenvalues --- 0.00800 0.00946 0.01207 0.01407 0.01625 Eigenvalues --- 0.01797 0.01916 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02185 Eigenvalues --- 0.02189 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02400 Eigenvalues --- 0.02485 0.02503 0.03121 0.04624 0.04632 Eigenvalues --- 0.04911 0.05104 0.05429 0.05540 0.05581 Eigenvalues --- 0.05744 0.05999 0.06599 0.06713 0.07099 Eigenvalues --- 0.07420 0.08544 0.08567 0.09826 0.12597 Eigenvalues --- 0.14928 0.15561 0.15818 0.15876 0.15954 Eigenvalues --- 0.15997 0.15999 0.16001 0.16004 0.16012 Eigenvalues --- 0.16020 0.16095 0.16159 0.16857 0.18436 Eigenvalues --- 0.18893 0.19302 0.20741 0.22022 0.22139 Eigenvalues --- 0.22427 0.22931 0.23105 0.23372 0.23877 Eigenvalues --- 0.24059 0.24620 0.24756 0.24867 0.24975 Eigenvalues --- 0.25081 0.25145 0.25799 0.26040 0.26889 Eigenvalues --- 0.27440 0.29187 0.29446 0.29550 0.31102 Eigenvalues --- 0.32324 0.33456 0.34431 0.34485 0.34528 Eigenvalues --- 0.34589 0.34704 0.34817 0.35186 0.35332 Eigenvalues --- 0.35414 0.35461 0.35469 0.35492 0.35538 Eigenvalues --- 0.35685 0.35966 0.35973 0.36375 0.36729 Eigenvalues --- 0.39756 0.40219 0.40928 0.41757 0.42338 Eigenvalues --- 0.42885 0.44076 0.45370 0.45790 0.46556 Eigenvalues --- 0.46766 0.46814 0.47452 0.47549 0.47865 Eigenvalues --- 0.47996 0.48310 0.49262 0.51076 0.51727 Eigenvalues --- 0.52290 0.53636 0.54296 0.56063 0.59259 Eigenvalues --- 0.63226 0.67541 1.25928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.60064697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81452582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 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-0.00000 -0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.754839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992928 10.817311 2.789999 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083765 8.428164 4.480960 5 7 0 1.110810 11.214837 5.090539 6 7 0 2.125980 10.941472 5.938229 7 7 0 2.680497 12.652118 4.565150 8 7 0 -0.489387 7.380081 6.492346 9 7 0 3.766337 4.199555 11.972101 10 6 0 3.039761 11.828160 5.583327 11 6 0 1.458917 12.232381 4.281688 12 6 0 -0.109656 10.439072 5.114308 13 6 0 -0.053141 9.196322 4.182761 14 6 0 -1.352560 8.344642 4.379810 15 6 0 -1.369927 7.119545 3.456020 16 6 0 -1.475388 7.895768 5.810363 17 6 0 -2.183655 7.277684 8.054404 18 6 0 -0.864063 7.030348 7.772207 19 6 0 2.981158 4.681604 11.262026 20 6 0 0.123595 6.433524 8.681910 21 6 0 -0.110593 6.362724 10.063659 22 6 0 0.820020 5.786831 10.912811 23 6 0 2.016298 5.273469 10.389817 24 6 0 2.265856 5.345443 9.012162 25 6 0 1.325416 5.920746 8.171871 26 6 0 0.072057 9.645870 2.730913 27 6 0 1.188586 9.284526 1.974890 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492826 0.044274 30 6 0 -0.778888 10.860406 0.785718 31 6 0 -0.891558 10.436086 2.100025 32 1 0 3.997560 11.885216 6.083308 33 1 0 0.800392 12.633056 3.523742 34 1 0 0.898004 7.980128 5.330226 35 1 0 -2.210837 8.979660 4.144128 36 1 0 -2.733848 7.070068 8.960987 37 1 0 -1.020669 6.776102 10.485700 38 1 0 0.630837 5.739546 11.979778 39 1 0 3.190772 4.948383 8.607662 40 1 0 1.513884 5.969573 7.105303 41 1 0 1.961104 8.671648 2.422044 42 1 0 0.462835 10.805718 -0.986425 43 1 0 -1.565313 11.471706 0.356969 44 1 0 -0.941795 11.087780 4.836462 45 1 0 -0.251485 10.115230 6.146729 46 1 0 -0.490344 6.497007 3.635660 47 1 0 -2.265410 6.519777 3.637629 48 1 0 -1.371613 7.427552 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447150 3.883775 5.610026 2.852694 0.000000 6 N 5.939286 5.185766 6.194614 3.086513 1.350509 7 N 7.633129 5.325277 5.678071 4.516462 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385321 9 N 9.349188 12.699403 13.140765 9.010800 10.179483 10 C 7.219423 5.844011 6.182418 4.074446 2.083233 11 C 6.595977 4.017810 5.281651 3.827860 1.345665 12 C 4.088686 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715531 3.808568 5.597440 2.963712 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268815 17 C 1.714619 6.346597 9.525983 4.976860 5.927830 18 C 2.543211 6.359074 8.775228 4.071883 5.348029 19 C 8.188816 11.582905 12.241453 7.976194 9.179792 20 C 3.982842 7.642766 9.471577 4.748525 6.060816 21 C 4.699232 8.734567 10.828691 6.071166 7.054555 22 C 6.073791 9.959844 11.624006 6.958083 7.965341 23 C 6.764638 10.225719 11.203593 6.762863 8.012622 24 C 6.297181 9.316324 9.898077 5.606451 7.152834 25 C 4.981850 7.997019 8.961798 4.468597 6.129279 26 C 5.268035 2.374853 3.627100 2.359879 3.018029 27 C 6.424979 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344877 4.036066 4.683523 29 C 7.844186 3.617350 2.352990 4.949820 5.155655 30 C 6.931967 2.343692 3.610253 4.800010 4.714665 31 C 5.611591 1.354404 4.068872 3.688157 3.682269 32 H 8.007336 6.918977 6.822164 4.796762 3.125431 33 H 6.776535 3.411443 5.104331 4.321769 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250550 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605828 6.040632 6.851341 37 H 4.423417 8.746455 11.360296 6.573801 7.304337 38 H 6.770047 10.822194 12.672810 7.979102 8.813103 39 H 7.122441 9.755012 9.734864 5.794654 7.480964 40 H 4.926429 7.377001 7.951952 3.621719 5.633341 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125092 43 H 7.374416 2.555528 4.510091 5.769582 5.443741 44 H 4.150509 2.316473 6.159689 3.361969 2.072169 45 H 3.497454 3.846190 6.772742 2.721005 2.044632 46 H 4.208451 4.651659 5.471231 2.630916 5.190211 47 H 3.463492 4.388795 6.572843 3.945899 5.962667 48 H 4.611366 3.467377 4.882061 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446443 0.000000 9 N 9.195207 11.291049 7.632473 0.000000 10 C 1.321805 1.358184 5.750357 9.976971 0.000000 11 C 2.203530 1.322417 5.676945 11.357505 2.087277 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297845 4.422841 2.970392 10.011489 4.295835 14 C 4.612205 5.903749 2.477550 10.051255 5.733746 15 C 5.743679 6.945895 3.172145 10.364901 6.792778 16 C 4.718317 6.437764 1.305080 8.894082 5.991813 17 C 6.039412 8.044838 2.306741 7.760518 7.355075 18 C 5.253639 7.379256 1.378673 6.862442 6.561253 19 C 8.261967 10.414780 6.486625 1.163221 9.128216 20 C 5.644371 7.883931 2.462906 5.393102 6.870760 21 C 6.556399 8.807966 3.732663 4.832395 7.737512 22 C 7.281643 9.533434 4.877859 3.510317 8.356334 23 C 7.207977 9.424032 5.089848 2.592210 8.192301 24 C 6.386249 8.563606 4.252127 3.510804 7.374378 25 C 5.553175 7.756033 2.871232 4.833460 6.673611 26 C 4.022942 4.382455 4.426895 11.345026 4.658962 27 C 4.396843 4.502879 5.181690 11.508517 4.787248 28 C 5.482405 5.080289 6.531170 12.821388 5.634376 29 C 6.175027 5.529956 7.207921 13.914758 6.305143 30 C 5.915505 5.427862 6.690447 13.789893 6.207712 31 C 4.908438 4.873111 5.365947 12.571722 5.433833 32 H 2.101074 2.151185 6.371518 9.685077 1.081949 33 H 3.232396 2.149346 6.170080 12.300225 3.147145 34 H 3.262997 5.058667 1.906682 8.163000 4.411183 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909614 8.932961 3.350806 7.717452 8.208690 37 H 6.923237 9.125739 4.073565 5.635903 8.126724 38 H 8.111461 10.342218 5.835937 3.493278 9.153618 39 H 6.646560 8.714919 4.891961 3.494491 7.516697 40 H 5.143588 7.243602 2.525538 5.647321 6.242415 41 H 4.188418 4.577616 4.923455 10.698695 4.595735 42 H 7.122873 6.256773 8.280926 14.915693 7.130750 43 H 6.712471 6.093363 7.452642 14.704488 6.974855 44 H 3.262903 3.954966 4.085788 10.978684 4.118101 45 H 2.525567 4.187327 2.767144 9.223506 3.752846 46 H 5.648030 6.985956 2.990063 9.638146 6.684029 47 H 6.642925 7.932711 3.470417 10.546508 7.753033 48 H 6.086537 6.954896 4.179174 11.326855 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901286 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214620 4.789573 4.817663 3.915579 4.672504 18 C 6.681400 4.387819 4.270030 3.670743 4.346645 19 C 10.395026 8.971957 8.927802 8.919858 9.263327 20 C 7.400795 5.369041 5.282672 4.933504 5.478244 21 C 8.387337 6.411918 6.528211 6.146268 6.769017 22 C 9.269579 7.492015 7.594776 7.344563 7.885159 23 C 9.276118 7.683367 7.628820 7.543308 7.934233 24 C 8.393953 6.839691 6.597736 6.599001 6.872923 25 C 7.415395 5.641223 5.342548 5.237037 5.562486 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416896 4.729875 3.809715 4.770087 4.655184 29 C 4.715346 5.090188 4.354571 5.125930 5.093299 30 C 4.371715 4.400237 3.851725 4.424440 4.633992 31 C 3.675740 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637872 7.643570 33 H 1.081054 2.858610 3.601938 4.874274 5.925679 34 H 4.415394 2.666159 1.923663 2.470061 3.065414 35 H 4.905732 2.736073 2.168891 1.093359 2.154217 36 H 8.131703 5.747479 5.876954 4.951735 5.671630 37 H 8.626071 6.564994 6.820602 6.312873 7.046725 38 H 10.104613 8.352757 8.556319 8.275258 8.863515 39 H 8.646964 7.296849 6.938854 7.074685 7.214799 40 H 6.870122 5.155227 4.626957 4.613650 4.791249 41 H 4.048368 3.828854 2.726278 3.862662 3.817577 42 H 5.548024 6.138495 5.438463 6.176491 6.056584 43 H 5.012786 5.081097 4.701141 5.099711 5.346363 44 H 2.716855 1.091089 2.189667 2.811061 4.223246 45 H 3.299421 1.091275 2.177360 2.733011 4.179109 46 H 6.091920 4.227435 2.788686 2.170469 1.092470 47 H 6.849764 4.710492 3.514997 2.171235 1.092975 48 H 5.883059 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764128 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519083 7.365224 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224540 7.967912 12.730616 9.097340 31 C 4.534389 6.862918 6.616151 11.491486 7.769958 32 H 6.778152 7.957511 7.075133 8.929962 7.175045 33 H 5.731466 7.623086 7.225663 11.307625 8.093142 34 H 2.422941 4.172673 3.157568 7.099722 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648070 2.675522 3.408054 39 H 6.187488 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752243 6.897214 42 H 7.643354 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379667 5.139475 5.008732 9.885168 6.130630 45 H 2.556774 3.927362 3.540329 8.132684 4.485843 46 H 2.766980 4.796046 4.187497 8.573708 5.083855 47 H 2.690401 4.482076 4.395360 9.435931 5.582074 48 H 3.436364 5.706833 5.403154 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036266 9.077175 9.030879 7.922154 6.712041 27 C 8.697872 9.605007 9.358669 8.136343 7.052398 28 C 10.081118 10.988213 10.717047 9.472526 8.413225 29 C 10.846591 11.853365 11.708249 10.518024 9.377286 30 C 10.332277 11.439217 11.457122 10.361451 9.131462 31 C 8.978956 10.109910 10.189646 9.146668 7.884833 32 H 7.950977 8.403045 8.135516 7.371948 6.861293 33 H 9.105903 10.073209 10.138291 9.240110 8.181434 34 H 5.102808 5.998491 5.846029 4.729613 3.535348 35 H 6.804427 8.074362 8.403163 7.546262 6.171285 36 H 2.932181 4.252799 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247263 9.039767 8.662337 7.388245 6.405628 42 H 11.923648 12.919313 12.745114 11.534177 10.415440 43 H 11.065159 12.224297 12.324940 11.274809 10.012102 44 H 7.095114 8.253853 8.567163 7.791016 6.554651 45 H 5.426186 6.526769 6.825635 6.107256 4.917471 46 H 6.440606 7.428212 7.307457 6.150569 4.919987 47 H 6.779510 7.936332 8.091869 7.127204 5.814828 48 H 7.831911 8.934952 8.934951 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626970 5.615427 6.434915 7.196456 7.206188 33 H 3.175268 3.709755 4.123653 4.110908 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059987 4.106897 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340644 9.143680 10.514314 11.166374 10.527566 38 H 10.055501 10.629005 12.014582 12.850475 12.390218 39 H 8.144258 8.173405 9.454848 10.592514 10.577949 40 H 5.893158 6.116851 7.454666 8.467395 8.313495 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060390 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324185 3.653386 4.731831 5.436315 5.219644 47 H 4.007286 4.726376 5.636929 5.956817 5.402241 48 H 2.666389 3.192215 3.926271 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470703 0.000000 33 H 3.117105 4.163235 0.000000 34 H 4.434914 5.042230 4.992259 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861101 8.762336 8.544081 5.215457 5.207899 37 H 9.150503 8.406350 9.278418 5.631155 6.818189 38 H 11.044668 9.158190 10.911176 7.021975 8.942643 39 H 9.440849 7.425827 9.519157 5.018948 8.084040 40 H 7.126619 6.496764 7.598595 2.751824 5.630517 41 H 3.369662 5.280059 4.272440 3.172681 4.523886 42 H 3.390750 7.977514 4.877983 6.933499 6.066761 43 H 2.136516 7.994217 4.119921 6.556854 4.579254 44 H 2.813417 5.156331 2.673261 3.645019 2.556162 45 H 4.109556 4.603396 3.784964 2.558644 3.023076 46 H 4.246822 7.427318 6.271333 2.645508 3.063039 47 H 4.425965 8.601981 6.839904 3.873590 2.512080 48 H 3.062082 7.887294 5.749833 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803785 10.085490 7.323705 5.425323 42 H 11.096165 12.249419 13.921808 11.567044 9.485203 43 H 9.734938 11.177502 13.144217 11.543311 9.235526 44 H 6.030355 7.107087 9.061112 8.306157 6.113431 45 H 4.832721 5.528842 7.345037 6.678445 4.606719 46 H 5.806963 6.876204 8.453111 6.377276 4.041477 47 H 5.372187 6.964995 8.865013 7.545888 5.158542 48 H 6.702984 8.111892 9.923972 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202008 6.089950 1.771774 0.000000 46 H 3.494500 6.390400 6.054173 4.766648 4.410675 47 H 4.896082 6.869825 5.981176 4.904672 4.824806 48 H 3.557385 5.128041 4.538491 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608947269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000027 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000149 0.000000725 0.000000328 2 9 0.000000354 0.000001116 0.000000668 3 9 -0.000000453 0.000000291 -0.000000151 4 8 -0.000000096 -0.000000063 -0.000000156 5 7 0.000000787 0.000000045 0.000000152 6 7 0.000000955 -0.000000704 0.000000504 7 7 0.000000848 -0.000000739 0.000000351 8 7 -0.000000105 0.000000061 -0.000000108 9 7 -0.000000301 -0.000002148 -0.000001074 10 6 0.000000997 -0.000000761 0.000000157 11 6 0.000000918 0.000000080 0.000000276 12 6 0.000000430 0.000000143 0.000000322 13 6 0.000000001 0.000000240 0.000000162 14 6 -0.000000246 0.000000568 0.000000214 15 6 -0.000000682 0.000000908 0.000000022 16 6 -0.000000392 0.000000651 -0.000000034 17 6 -0.000000016 0.000000345 0.000000026 18 6 -0.000000084 -0.000000156 0.000000265 19 6 -0.000000649 -0.000001533 -0.000001242 20 6 -0.000000176 -0.000000480 -0.000000386 21 6 -0.000000037 -0.000000618 -0.000000362 22 6 -0.000000064 -0.000001088 -0.000000542 23 6 -0.000000107 -0.000001424 -0.000000650 24 6 -0.000000458 -0.000001132 -0.000000689 25 6 -0.000000464 -0.000000701 -0.000000520 26 6 -0.000000019 0.000000562 0.000000205 27 6 -0.000000219 0.000000308 0.000000026 28 6 -0.000000338 0.000000550 0.000000071 29 6 -0.000000112 0.000000886 0.000000332 30 6 0.000000062 0.000001091 0.000000597 31 6 0.000000065 0.000000936 0.000000434 32 1 0.000001043 -0.000001204 0.000000084 33 1 0.000001018 0.000000123 0.000000713 34 1 -0.000000157 -0.000000160 -0.000000136 35 1 -0.000000022 0.000000953 0.000000424 36 1 0.000000014 0.000000296 0.000000163 37 1 0.000000141 -0.000000482 -0.000000102 38 1 0.000000004 -0.000001180 -0.000000509 39 1 -0.000000633 -0.000001310 -0.000000982 40 1 -0.000000493 -0.000000592 -0.000000591 41 1 -0.000000367 0.000000021 -0.000000180 42 1 -0.000000181 0.000001029 0.000000360 43 1 0.000000197 0.000001399 0.000000734 44 1 0.000000652 0.000000477 0.000000630 45 1 0.000000563 0.000000069 0.000000380 46 1 -0.000000810 0.000000537 -0.000000225 47 1 -0.000000801 0.000001070 0.000000003 48 1 -0.000000716 0.000000998 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002148 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000065 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= -3.64D-12 DEPred=-1.75D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00180 0.00251 0.00308 0.00399 0.00532 Eigenvalues --- 0.00799 0.00939 0.01184 0.01419 0.01624 Eigenvalues --- 0.01797 0.01916 0.02041 0.02069 0.02078 Eigenvalues --- 0.02129 0.02139 0.02169 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02300 0.02396 Eigenvalues --- 0.02485 0.02502 0.03115 0.04621 0.04639 Eigenvalues --- 0.04864 0.05102 0.05443 0.05540 0.05580 Eigenvalues --- 0.05788 0.05983 0.06577 0.06715 0.07110 Eigenvalues --- 0.07420 0.08522 0.08568 0.09817 0.12605 Eigenvalues --- 0.14963 0.15544 0.15804 0.15861 0.15954 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16020 0.16095 0.16161 0.16873 0.18342 Eigenvalues --- 0.18854 0.19321 0.20674 0.21996 0.22075 Eigenvalues --- 0.22365 0.22931 0.23122 0.23372 0.23841 Eigenvalues --- 0.24040 0.24651 0.24742 0.24882 0.24974 Eigenvalues --- 0.25081 0.25158 0.25811 0.26040 0.26871 Eigenvalues --- 0.27454 0.29229 0.29445 0.29540 0.31100 Eigenvalues --- 0.32344 0.33472 0.34433 0.34488 0.34528 Eigenvalues --- 0.34600 0.34703 0.34816 0.35207 0.35331 Eigenvalues --- 0.35414 0.35461 0.35468 0.35492 0.35551 Eigenvalues --- 0.35689 0.35953 0.35966 0.36385 0.36738 Eigenvalues --- 0.39741 0.40226 0.40848 0.41758 0.42332 Eigenvalues --- 0.42871 0.44061 0.45361 0.45809 0.46568 Eigenvalues --- 0.46741 0.46814 0.47449 0.47556 0.47872 Eigenvalues --- 0.47998 0.48324 0.49175 0.50994 0.51716 Eigenvalues --- 0.52387 0.53639 0.54313 0.56065 0.59268 Eigenvalues --- 0.63085 0.67517 1.25850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.46703165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80245919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 -0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 -0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 -0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.901459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979606 6.699429 2 9 0 -1.992925 10.817323 2.790002 3 9 0 2.391707 9.344644 -0.041148 4 8 0 1.083763 8.428168 4.480962 5 7 0 1.110823 11.214839 5.090530 6 7 0 2.125985 10.941482 5.938232 7 7 0 2.680525 12.652096 4.565123 8 7 0 -0.489387 7.380094 6.492355 9 7 0 3.766340 4.199557 11.972102 10 6 0 3.039776 11.828155 5.583319 11 6 0 1.458944 12.232364 4.281661 12 6 0 -0.109648 10.439083 5.114306 13 6 0 -0.053142 9.196329 4.182764 14 6 0 -1.352563 8.344654 4.379819 15 6 0 -1.369937 7.119555 3.456031 16 6 0 -1.475389 7.895781 5.810372 17 6 0 -2.183659 7.277682 8.054407 18 6 0 -0.864066 7.030351 7.772213 19 6 0 2.981159 4.681605 11.262028 20 6 0 0.123592 6.433525 8.681914 21 6 0 -0.110628 6.362653 10.063654 22 6 0 0.819986 5.786759 10.912805 23 6 0 2.016298 5.273469 10.389820 24 6 0 2.265888 5.345514 9.012174 25 6 0 1.325447 5.920816 8.171885 26 6 0 0.072053 9.645870 2.730913 27 6 0 1.188577 9.284516 1.974887 28 6 0 1.303358 9.709059 0.659846 29 6 0 0.339642 10.492814 0.044269 30 6 0 -0.778892 10.860403 0.785717 31 6 0 -0.891560 10.436089 2.100026 32 1 0 3.997572 11.885212 6.083304 33 1 0 0.800427 12.633029 3.523703 34 1 0 0.898004 7.980135 5.330228 35 1 0 -2.210838 8.979675 4.144138 36 1 0 -2.733856 7.070063 8.960988 37 1 0 -1.020732 6.775972 10.485692 38 1 0 0.630776 5.739419 11.979765 39 1 0 3.190830 4.948510 8.607680 40 1 0 1.513941 5.969697 7.105324 41 1 0 1.961093 8.671634 2.422040 42 1 0 0.462823 10.805701 -0.986432 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941785 11.087794 4.836462 45 1 0 -0.251474 10.115244 6.146728 46 1 0 -0.490355 6.497014 3.635670 47 1 0 -2.265421 6.519791 3.637644 48 1 0 -1.371626 7.427560 2.407638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717698 5.423024 0.000000 4 O 4.638884 4.246577 4.795844 0.000000 5 N 5.447165 3.883774 5.610028 2.852690 0.000000 6 N 5.939296 5.185767 6.194633 3.086520 1.350509 7 N 7.633145 5.325277 5.678062 4.516448 2.192197 8 N 2.556046 5.270919 7.405864 2.760247 4.385322 9 N 9.349190 12.699405 13.140765 9.010801 10.179488 10 C 7.219435 5.844012 6.182431 4.074444 2.083233 11 C 6.595995 4.017808 5.281633 3.827844 1.345665 12 C 4.088700 3.015325 5.833805 2.422629 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500647 14 C 2.848751 3.008600 5.879157 2.439855 3.848551 15 C 3.715523 3.808569 5.597432 2.963713 5.059358 16 C 1.737195 4.233897 7.161978 2.932581 4.268818 17 C 1.714619 6.346605 9.525982 4.976865 5.927848 18 C 2.543212 6.359080 8.775227 4.071887 5.348041 19 C 8.188817 11.582908 12.241453 7.976196 9.179797 20 C 3.982842 7.642772 9.471577 4.748529 6.060827 21 C 4.699231 8.734594 10.828711 6.071193 7.054616 22 C 6.073790 9.959868 11.624025 6.958105 7.965395 23 C 6.764640 10.225723 11.203593 6.762865 8.012629 24 C 6.297184 9.316308 9.898056 5.606430 7.152792 25 C 4.981854 7.997001 8.961775 4.468572 6.129232 26 C 5.268037 2.374853 3.627100 2.359879 3.018029 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595434 4.078148 1.344877 4.036066 4.683525 29 C 7.844186 3.617350 2.352990 4.949820 5.155656 30 C 6.931969 2.343692 3.610253 4.800009 4.714665 31 C 5.611595 1.354404 4.068872 3.688157 3.682269 32 H 8.007345 6.918979 6.822185 4.796763 3.125431 33 H 6.776556 3.411439 5.104293 4.321745 2.136015 34 H 4.098937 4.781198 5.739749 0.978005 3.250547 35 H 2.845900 2.293060 6.231633 3.357381 4.114007 36 H 2.448585 7.257548 10.605827 6.040637 6.851362 37 H 4.423414 8.746503 11.360334 6.573845 7.304439 38 H 6.770044 10.822229 12.672840 7.979136 8.813184 39 H 7.122445 9.754981 9.734825 5.794614 7.480885 40 H 4.926436 7.376963 7.951906 3.621659 5.633242 41 H 6.560958 4.513716 2.589530 2.251254 3.783080 42 H 8.877646 4.504696 2.597853 5.994215 6.125093 43 H 7.374420 2.555528 4.510091 5.769582 5.443740 44 H 4.150525 2.316472 6.159693 3.361969 2.072171 45 H 3.497471 3.846189 6.772742 2.721004 2.044631 46 H 4.208442 4.651660 5.471222 2.630917 5.190208 47 H 3.463479 4.388797 6.572835 3.945900 5.962666 48 H 4.611358 3.467378 4.882053 3.365832 5.263453 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453168 6.446439 0.000000 9 N 9.195210 11.291047 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976971 0.000000 11 C 2.203531 1.322417 5.676943 11.357506 2.087278 12 C 2.435019 3.603345 3.376482 10.049096 3.473956 13 C 3.297851 4.422834 2.970392 10.011491 4.295836 14 C 4.612208 5.903744 2.477551 10.051256 5.733746 15 C 5.743685 6.945886 3.172147 10.364902 6.792778 16 C 4.718319 6.437764 1.305080 8.894082 5.991814 17 C 6.039426 8.044857 2.306741 7.760520 7.355091 18 C 5.253650 7.379266 1.378673 6.862442 6.561262 19 C 8.261972 10.414780 6.486625 1.163221 9.128217 20 C 5.644382 7.883940 2.462906 5.393103 6.870769 21 C 6.556464 8.808035 3.732670 4.832394 7.737582 22 C 7.281702 9.533495 4.877864 3.510316 8.356396 23 C 7.207984 9.424035 5.089848 2.592209 8.192306 24 C 6.386200 8.563547 4.252122 3.510804 7.374320 25 C 5.553121 7.755972 2.871225 4.833460 6.673549 26 C 4.022952 4.382448 4.426896 11.345028 4.658967 27 C 4.396859 4.502869 5.181690 11.508517 4.787256 28 C 5.482421 5.080281 6.531169 12.821389 5.634386 29 C 6.175040 5.529950 7.207921 13.914759 6.305151 30 C 5.915513 5.427858 6.690448 13.789895 6.207718 31 C 4.908444 4.873108 5.365949 12.571724 5.433837 32 H 2.101074 2.151185 6.371516 9.685076 1.081949 33 H 3.232397 2.149346 6.170077 12.300225 3.147146 34 H 3.263002 5.058655 1.906683 8.163002 4.411180 35 H 5.086796 6.131015 3.322074 10.947748 6.144431 36 H 6.909630 8.932986 3.350807 7.717458 8.208710 37 H 6.923344 9.125858 4.073577 5.635902 8.126841 38 H 8.111549 10.342316 5.835944 3.493278 9.153716 39 H 6.646469 8.714810 4.891952 3.494492 7.516588 40 H 5.143476 7.243480 2.525524 5.647320 6.242292 41 H 4.188437 4.577605 4.923454 10.698695 4.595745 42 H 7.122886 6.256767 8.280926 14.915694 7.130759 43 H 6.712476 6.093361 7.452643 14.704490 6.974860 44 H 3.262900 3.954971 4.085791 10.978689 4.118102 45 H 2.525560 4.187328 2.767147 9.223511 3.752842 46 H 5.648037 6.985943 2.990064 9.638146 6.684028 47 H 6.642929 7.932703 3.470417 10.546507 7.753032 48 H 6.086544 6.954886 4.179176 11.326855 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393183 1.554156 0.000000 14 C 4.798801 2.543804 1.566102 0.000000 15 C 5.901275 3.918860 2.564191 1.534455 0.000000 16 C 5.454651 2.969535 2.522562 1.504346 2.481244 17 C 7.214641 4.789590 4.817669 3.915578 4.672496 18 C 6.681412 4.387831 4.270035 3.670743 4.346641 19 C 10.395029 8.971963 8.927804 8.919858 9.263327 20 C 7.400806 5.369052 5.282677 4.933505 5.478241 21 C 8.387402 6.411968 6.528239 6.146277 6.769007 22 C 9.269636 7.492058 7.594799 7.344570 7.885150 23 C 9.276123 7.683375 7.628824 7.543309 7.934233 24 C 8.393903 6.839663 6.597718 6.598996 6.872931 25 C 7.415342 5.641190 5.342525 5.237031 5.562495 26 C 3.319373 2.518484 1.525002 2.538028 2.997899 27 C 3.752881 3.588087 2.534632 3.622765 3.664264 28 C 4.416879 4.729877 3.809715 4.770085 4.655178 29 C 4.715332 5.090189 4.354571 5.125928 5.093295 30 C 4.371706 4.400237 3.851725 4.424439 4.633989 31 C 3.675732 3.114045 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220194 6.637873 7.643573 33 H 1.081054 2.858611 3.601924 4.874266 5.925661 34 H 4.415382 2.666160 1.923663 2.470061 3.065415 35 H 4.905732 2.736073 2.168891 1.093359 2.154217 36 H 8.131729 5.747497 5.876960 4.951733 5.671620 37 H 8.626181 6.565077 6.820650 6.312889 7.046711 38 H 10.104702 8.352819 8.556354 8.275268 8.863502 39 H 8.646872 7.296794 6.938818 7.074675 7.214812 40 H 6.870014 5.155153 4.626906 4.613637 4.791270 41 H 4.048351 3.828856 2.726278 3.862658 3.817570 42 H 5.548011 6.138496 5.438463 6.176489 6.056579 43 H 5.012779 5.081097 4.701141 5.099711 5.346362 44 H 2.716863 1.091089 2.189669 2.811063 4.223248 45 H 3.299424 1.091275 2.177360 2.733012 4.179110 46 H 6.091905 4.227435 2.788686 2.170469 1.092470 47 H 6.849755 4.710492 3.514996 2.171235 1.092975 48 H 5.883046 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610885 5.699225 0.000000 20 C 3.597317 2.535700 1.469431 4.229881 0.000000 21 C 4.722654 3.028500 2.502837 3.717683 1.403242 22 C 5.979260 4.406266 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270246 1.428988 2.800894 24 C 5.545499 4.944599 3.764677 2.452392 2.425339 25 C 4.161960 3.764135 2.486920 3.718334 1.402660 26 C 3.865289 6.247891 5.756037 10.290129 6.762857 27 C 4.871986 7.236016 6.550083 10.519084 7.365226 28 C 6.126772 8.529386 7.903098 11.853125 8.744973 29 C 6.579275 8.992576 8.553284 12.906814 9.546382 30 C 5.875479 8.224544 7.967916 12.730618 9.097344 31 C 4.534390 6.862923 6.616155 11.491489 7.769962 32 H 6.778153 7.957525 7.075140 8.929962 7.175053 33 H 5.731467 7.623110 7.225675 11.307626 8.093152 34 H 2.422942 4.172678 3.157573 7.099724 3.771673 35 H 2.119445 4.264706 4.333195 9.802785 5.702969 36 H 3.491694 1.080606 2.216050 6.607640 2.940760 37 H 4.829006 2.741397 2.729876 4.583035 2.163415 38 H 6.866384 5.069096 4.648070 2.675522 3.408055 39 H 6.187483 5.883561 4.634032 2.675960 3.408626 40 H 3.784547 4.035323 2.687869 4.592395 2.152636 41 H 4.887960 7.130613 6.268946 9.752244 6.897215 42 H 7.643353 10.059202 9.629525 13.923768 10.616398 43 H 6.521882 8.787648 8.671980 13.627041 9.876255 44 H 3.379671 5.139492 5.008744 9.885173 6.130641 45 H 2.556779 3.927383 3.540344 8.132690 4.485855 46 H 2.766979 4.796036 4.187493 8.573707 5.083852 47 H 2.690400 4.482062 4.395353 9.435929 5.582068 48 H 3.436364 5.706826 5.403152 10.241446 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036292 9.077197 9.030882 7.922135 6.712019 27 C 8.697895 9.605027 9.358671 8.136323 7.052375 28 C 10.081141 10.988233 10.717049 9.472506 8.413204 29 C 10.846615 11.853386 11.708251 10.518005 9.377265 30 C 10.332302 11.439240 11.457125 10.361433 9.131443 31 C 8.978982 10.109933 10.189650 9.146651 7.884813 32 H 7.951047 8.403110 8.135519 7.371883 6.861228 33 H 9.105966 10.073263 10.138295 9.240064 8.181385 34 H 5.102833 5.998512 5.846032 4.729594 3.535324 35 H 6.804436 8.074370 8.403165 7.546256 6.171278 36 H 2.932171 4.252793 5.275725 5.289057 4.292015 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247284 9.039786 8.662338 7.388224 6.405604 42 H 11.923671 12.919333 12.745115 11.534158 10.415420 43 H 11.065184 12.224320 12.324943 11.274793 10.012084 44 H 7.095162 8.253893 8.567171 7.790990 6.554621 45 H 5.426241 6.526814 6.825643 6.107227 4.917435 46 H 6.440593 7.428201 7.307456 6.150580 4.919999 47 H 6.779486 7.936312 8.091867 7.127220 5.814847 48 H 7.831904 8.934946 8.934951 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615440 6.434931 7.196469 7.206197 33 H 3.175242 3.709721 4.123617 4.110876 3.623951 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766336 4.044083 5.002186 5.059987 4.106898 36 H 7.302173 8.312333 9.600643 10.033418 9.220825 37 H 8.340689 9.143722 10.514354 11.166416 10.527611 38 H 10.055535 10.629037 12.014615 12.850509 12.390252 39 H 8.144222 8.173366 9.454810 10.592477 10.577915 40 H 5.893112 6.116803 7.454620 8.467353 8.313455 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938187 4.996115 4.060391 45 H 3.463058 4.490892 5.717374 6.142636 5.438187 46 H 3.324182 3.653379 4.731825 5.436310 5.219641 47 H 4.007284 4.726370 5.636923 5.956812 5.402239 48 H 2.666386 3.192209 3.926264 4.231989 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117085 4.163235 0.000000 34 H 4.434913 5.042229 4.992242 0.000000 35 H 2.835496 7.123684 4.774899 3.474304 0.000000 36 H 7.861106 8.762353 8.544110 5.215462 5.207898 37 H 9.150548 8.406469 9.278525 5.631195 6.818208 38 H 11.044703 9.158293 10.911262 7.022005 8.942654 39 H 9.440815 7.425708 9.519069 5.018913 8.084028 40 H 7.126577 6.496635 7.598494 2.751764 5.630503 41 H 3.369662 5.280075 4.272407 3.172679 4.523883 42 H 3.390750 7.977528 4.877952 6.933498 6.066761 43 H 2.136516 7.994225 4.119905 6.556854 4.579256 44 H 2.813418 5.156330 2.673274 3.645020 2.556164 45 H 4.109556 4.603390 3.784971 2.558645 3.023076 46 H 4.246820 7.427320 6.271311 2.645509 3.063039 47 H 4.425964 8.601982 6.839890 3.873591 2.512080 48 H 3.062080 7.887298 5.749811 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312143 0.000000 38 H 4.712152 2.456456 0.000000 39 H 6.302993 4.960223 4.307014 0.000000 40 H 4.764249 4.301341 4.959151 2.472216 0.000000 41 H 8.207643 8.803823 10.085521 7.323663 5.425271 42 H 11.096166 12.249460 13.921841 11.567008 9.485162 43 H 9.734943 11.177546 13.144251 11.543278 9.235488 44 H 6.030372 7.107168 9.061172 8.306106 6.113366 45 H 4.832743 5.528933 7.345102 6.678389 4.606643 46 H 5.806952 6.876185 8.453095 6.377294 4.041506 47 H 5.372171 6.964958 8.864982 7.545917 5.158584 48 H 6.702974 8.111883 9.923963 8.087163 5.702640 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482629 5.996548 4.538947 0.000000 45 H 4.566483 7.202008 6.089950 1.771773 0.000000 46 H 3.494491 6.390395 6.054172 4.766650 4.410676 47 H 4.896075 6.869820 5.981176 4.904674 4.824808 48 H 3.557378 5.128035 4.538490 4.413758 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655519 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608091153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000049 -0.000009 0.000016 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000238 0.000000740 0.000000452 2 9 0.000000315 0.000001096 0.000000676 3 9 -0.000000465 0.000000338 -0.000000173 4 8 -0.000000082 -0.000000054 -0.000000453 5 7 0.000000699 -0.000000316 0.000000488 6 7 0.000000641 -0.000000460 -0.000000025 7 7 0.000001360 -0.000000339 0.000000240 8 7 -0.000000480 0.000000162 -0.000000157 9 7 -0.000000568 -0.000001990 -0.000001308 10 6 0.000000840 -0.000000976 0.000000238 11 6 0.000000797 -0.000000341 0.000000814 12 6 0.000000724 0.000000040 0.000000313 13 6 0.000000099 0.000000735 0.000000120 14 6 -0.000000155 0.000000585 0.000000173 15 6 -0.000000652 0.000000773 0.000000008 16 6 0.000000350 0.000000210 0.000000326 17 6 -0.000000044 0.000000380 0.000000042 18 6 -0.000000160 -0.000000020 -0.000000230 19 6 -0.000000049 -0.000001906 -0.000000723 20 6 -0.000000214 -0.000000418 -0.000000299 21 6 -0.000000047 -0.000000651 -0.000000271 22 6 0.000000130 -0.000001088 -0.000000603 23 6 -0.000000571 -0.000001181 -0.000000764 24 6 -0.000000572 -0.000001140 -0.000000806 25 6 -0.000000245 -0.000000806 -0.000000580 26 6 0.000000011 0.000000433 0.000000280 27 6 -0.000000179 0.000000325 -0.000000040 28 6 -0.000000383 0.000000490 0.000000202 29 6 -0.000000076 0.000000909 0.000000262 30 6 0.000000113 0.000001090 0.000000449 31 6 0.000000022 0.000000970 0.000000549 32 1 0.000001100 -0.000001111 0.000000064 33 1 0.000000889 0.000000273 0.000000542 34 1 -0.000000296 -0.000000241 0.000000176 35 1 -0.000000061 0.000001044 0.000000381 36 1 0.000000094 0.000000299 0.000000194 37 1 0.000000131 -0.000000377 -0.000000114 38 1 0.000000066 -0.000001148 -0.000000513 39 1 -0.000000642 -0.000001383 -0.000000946 40 1 -0.000000581 -0.000000641 -0.000000586 41 1 -0.000000367 0.000000057 -0.000000198 42 1 -0.000000181 0.000001023 0.000000381 43 1 0.000000165 0.000001403 0.000000742 44 1 0.000000673 0.000000496 0.000000507 45 1 0.000000528 0.000000091 0.000000353 46 1 -0.000000850 0.000000575 -0.000000232 47 1 -0.000000864 0.000001023 0.000000001 48 1 -0.000000726 0.000001024 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000076 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= 1.82D-11 DEPred=-2.90D-11 R=-6.27D-01 Trust test=-6.27D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00178 0.00260 0.00303 0.00403 0.00496 Eigenvalues --- 0.00800 0.00947 0.01209 0.01410 0.01626 Eigenvalues --- 0.01797 0.01917 0.02043 0.02069 0.02080 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02400 Eigenvalues --- 0.02485 0.02505 0.03121 0.04627 0.04634 Eigenvalues --- 0.04913 0.05106 0.05432 0.05540 0.05582 Eigenvalues --- 0.05747 0.05995 0.06603 0.06717 0.07107 Eigenvalues --- 0.07417 0.08545 0.08569 0.09829 0.12597 Eigenvalues --- 0.14935 0.15568 0.15813 0.15869 0.15955 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16097 0.16158 0.16858 0.18422 Eigenvalues --- 0.18912 0.19299 0.20770 0.22021 0.22149 Eigenvalues --- 0.22406 0.22937 0.23112 0.23370 0.23876 Eigenvalues --- 0.24051 0.24625 0.24747 0.24866 0.24972 Eigenvalues --- 0.25082 0.25142 0.25802 0.26049 0.26870 Eigenvalues --- 0.27436 0.29207 0.29447 0.29545 0.31109 Eigenvalues --- 0.32355 0.33449 0.34436 0.34486 0.34528 Eigenvalues --- 0.34590 0.34702 0.34817 0.35214 0.35333 Eigenvalues --- 0.35414 0.35458 0.35467 0.35492 0.35547 Eigenvalues --- 0.35687 0.35966 0.35967 0.36372 0.36723 Eigenvalues --- 0.39757 0.40244 0.40913 0.41753 0.42337 Eigenvalues --- 0.42893 0.44093 0.45372 0.45763 0.46558 Eigenvalues --- 0.46786 0.46815 0.47449 0.47547 0.47883 Eigenvalues --- 0.47995 0.48313 0.49264 0.51051 0.51699 Eigenvalues --- 0.52319 0.53641 0.54284 0.56058 0.59263 Eigenvalues --- 0.63241 0.67540 1.25915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.84488260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78318680D-03 Quartic linear search produced a step of -0.69077. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 -0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 -0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 -0.00000 0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 -0.00000 0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 -0.00000 0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R18 2.93693 -0.00000 -0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 -0.00000 0.00000 -0.00000 2.88184 R23 2.89970 0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 0.00000 2.70040 R33 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 -0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 -0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64925 R40 2.61950 -0.00000 -0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 -0.00000 0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 -0.00000 0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.661574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979587 6.699420 2 9 0 -1.992925 10.817319 2.790004 3 9 0 2.391717 9.344663 -0.041143 4 8 0 1.083763 8.428161 4.480959 5 7 0 1.110818 11.214834 5.090538 6 7 0 2.125988 10.941467 5.938226 7 7 0 2.680510 12.652106 4.565140 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766342 4.199572 11.972106 10 6 0 3.039773 11.828149 5.583320 11 6 0 1.458928 12.232374 4.281683 12 6 0 -0.109651 10.439073 5.114310 13 6 0 -0.053141 9.196323 4.182763 14 6 0 -1.352563 8.344647 4.379813 15 6 0 -1.369934 7.119551 3.456021 16 6 0 -1.475391 7.895770 5.810365 17 6 0 -2.183662 7.277667 8.054399 18 6 0 -0.864067 7.030344 7.772207 19 6 0 2.981161 4.681617 11.262030 20 6 0 0.123593 6.433524 8.681910 21 6 0 -0.110606 6.362704 10.063657 22 6 0 0.820009 5.786814 10.912810 23 6 0 2.016299 5.273477 10.389820 24 6 0 2.265867 5.345472 9.012168 25 6 0 1.325426 5.920769 8.171876 26 6 0 0.072055 9.645871 2.730914 27 6 0 1.188582 9.284523 1.974889 28 6 0 1.303364 9.709071 0.659850 29 6 0 0.339648 10.492826 0.044275 30 6 0 -0.778888 10.860410 0.785721 31 6 0 -0.891558 10.436090 2.100028 32 1 0 3.997573 11.885202 6.083298 33 1 0 0.800403 12.633049 3.523737 34 1 0 0.898004 7.980129 5.330227 35 1 0 -2.210838 8.979668 4.144133 36 1 0 -2.733858 7.070042 8.960979 37 1 0 -1.020691 6.776062 10.485696 38 1 0 0.630817 5.739513 11.979774 39 1 0 3.190793 4.948432 8.607671 40 1 0 1.513902 5.969612 7.105311 41 1 0 1.961098 8.671641 2.422041 42 1 0 0.462831 10.805717 -0.986425 43 1 0 -1.565312 11.471713 0.356973 44 1 0 -0.941788 11.087784 4.836465 45 1 0 -0.251479 10.115232 6.146731 46 1 0 -0.490352 6.497011 3.635658 47 1 0 -2.265418 6.519785 3.637631 48 1 0 -1.371622 7.427560 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927692 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447167 3.883773 5.610025 2.852694 0.000000 6 N 5.939303 5.185766 6.194614 3.086514 1.350509 7 N 7.633147 5.325274 5.678065 4.516458 2.192197 8 N 2.556046 5.270916 7.405865 2.760245 4.385318 9 N 9.349188 12.699399 13.140764 9.010797 10.179473 10 C 7.219441 5.844009 6.182415 4.074444 2.083232 11 C 6.595995 4.017807 5.281646 3.827858 1.345665 12 C 4.088702 3.015326 5.833804 2.422630 1.446345 13 C 4.036806 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439854 3.848551 15 C 3.715522 3.808567 5.597436 2.963712 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268818 17 C 1.714619 6.346603 9.525983 4.976864 5.927845 18 C 2.543211 6.359076 8.775228 4.071884 5.348034 19 C 8.188816 11.582902 12.241452 7.976192 9.179783 20 C 3.982842 7.642766 9.471577 4.748526 6.060816 21 C 4.699232 8.734572 10.828697 6.071173 7.054570 22 C 6.073791 9.959848 11.624011 6.958088 7.965351 23 C 6.764638 10.225716 11.203592 6.762861 8.012616 24 C 6.297181 9.316317 9.898071 5.606443 7.152813 25 C 4.981851 7.997012 8.961791 4.468588 6.129259 26 C 5.268039 2.374853 3.627100 2.359879 3.018028 27 C 6.424981 3.624343 2.348518 2.650421 3.665980 28 C 7.595436 4.078148 1.344878 4.036066 4.683523 29 C 7.844188 3.617350 2.352990 4.949820 5.155654 30 C 6.931971 2.343692 3.610253 4.800009 4.714664 31 C 5.611597 1.354404 4.068872 3.688158 3.682268 32 H 8.007354 6.918976 6.822161 4.796760 3.125431 33 H 6.776551 3.411440 5.104325 4.321765 2.136015 34 H 4.098938 4.781198 5.739751 0.978006 3.250547 35 H 2.845901 2.293058 6.231634 3.357381 4.114006 36 H 2.448586 7.257548 10.605828 6.040636 6.851360 37 H 4.423416 8.746466 11.360307 6.573813 7.304365 38 H 6.770046 10.822200 12.672818 7.979111 8.813122 39 H 7.122442 9.755000 9.734852 5.794639 7.480930 40 H 4.926431 7.376989 7.951938 3.621699 5.633306 41 H 6.560960 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125091 43 H 7.374421 2.555528 4.510091 5.769582 5.443739 44 H 4.150526 2.316472 6.159690 3.361969 2.072170 45 H 3.497473 3.846190 6.772742 2.721006 2.044632 46 H 4.208442 4.651658 5.471225 2.630915 5.190209 47 H 3.463478 4.388796 6.572839 3.945899 5.962667 48 H 4.611358 3.467376 4.882058 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446438 0.000000 9 N 9.195195 11.291036 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976957 0.000000 11 C 2.203531 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376476 10.049083 3.473956 13 C 3.297845 4.422838 2.970390 10.011485 4.295833 14 C 4.612206 5.903747 2.477551 10.051256 5.733745 15 C 5.743679 6.945891 3.172150 10.364908 6.792776 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039428 8.044854 2.306741 7.760518 7.355093 18 C 5.253646 7.379262 1.378673 6.862442 6.561259 19 C 8.261957 10.414769 6.486625 1.163221 9.128204 20 C 5.644372 7.883932 2.462906 5.393102 6.870761 21 C 6.556417 8.807984 3.732664 4.832395 7.737532 22 C 7.281656 9.533447 4.877860 3.510316 8.356348 23 C 7.207970 9.424024 5.089848 2.592209 8.192294 24 C 6.386223 8.563579 4.252126 3.510803 7.374350 25 C 5.553151 7.756009 2.871231 4.833460 6.673585 26 C 4.022942 4.382450 4.426894 11.345023 4.658960 27 C 4.396844 4.502873 5.181689 11.508515 4.787245 28 C 5.482405 5.080283 6.531169 12.821387 5.634373 29 C 6.175027 5.529950 7.207920 13.914756 6.305139 30 C 5.915504 5.427856 6.690446 13.789891 6.207709 31 C 4.908437 4.873107 5.365946 12.571718 5.433830 32 H 2.101074 2.151185 6.371514 9.685062 1.081949 33 H 3.232397 2.149346 6.170075 12.300214 3.147146 34 H 3.262994 5.058661 1.906681 8.162997 4.411178 35 H 5.086795 6.131014 3.322073 10.947746 6.144430 36 H 6.909635 8.932984 3.350806 7.717453 8.208713 37 H 6.923270 9.125774 4.073567 5.635903 8.126761 38 H 8.111483 10.342242 5.835938 3.493278 9.153643 39 H 6.646519 8.714874 4.891959 3.494491 7.516650 40 H 5.143546 7.243559 2.525536 5.647320 6.242371 41 H 4.188419 4.577611 4.923454 10.698693 4.595733 42 H 7.122872 6.256766 8.280925 14.915691 7.130746 43 H 6.712470 6.093357 7.452641 14.704485 6.974852 44 H 3.262903 3.954967 4.085784 10.978675 4.118102 45 H 2.525566 4.187328 2.767140 9.223497 3.752846 46 H 5.648030 6.985950 2.990069 9.638155 6.684026 47 H 6.642926 7.932707 3.470422 10.546516 7.753031 48 H 6.086537 6.954891 4.179178 11.326861 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454652 2.969534 2.522562 1.504346 2.481244 17 C 7.214635 4.789586 4.817668 3.915578 4.672498 18 C 6.681405 4.387824 4.270032 3.670743 4.346645 19 C 10.395017 8.971950 8.927799 8.919858 9.263333 20 C 7.400796 5.369041 5.282672 4.933505 5.478246 21 C 8.387353 6.411929 6.528217 6.146270 6.769016 22 C 9.269590 7.492022 7.594780 7.344565 7.885160 23 C 9.276112 7.683363 7.628818 7.543309 7.934239 24 C 8.393930 6.839676 6.597728 6.599000 6.872931 25 C 7.415374 5.641208 5.342539 5.237036 5.562494 26 C 3.319382 2.518484 1.525002 2.538028 2.997900 27 C 3.752893 3.588085 2.534632 3.622767 3.664267 28 C 4.416891 4.729876 3.809715 4.770087 4.655180 29 C 4.715341 5.090188 4.354571 5.125929 5.093296 30 C 4.371711 4.400237 3.851725 4.424440 4.633990 31 C 3.675736 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460887 5.220190 6.637872 7.643568 33 H 1.081054 2.858610 3.601935 4.874272 5.925674 34 H 4.415390 2.666158 1.923663 2.470063 3.065417 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131723 5.747495 5.876960 4.951734 5.671622 37 H 8.626101 6.565016 6.820615 6.312876 7.046722 38 H 10.104633 8.352770 8.556327 8.275260 8.863514 39 H 8.646927 7.296825 6.938840 7.074683 7.214810 40 H 6.870085 5.155200 4.626940 4.613648 4.791261 41 H 4.048365 3.828854 2.726278 3.862660 3.817574 42 H 5.548019 6.138495 5.438463 6.176490 6.056581 43 H 5.012781 5.081097 4.701141 5.099711 5.346362 44 H 2.716856 1.091089 2.189667 2.811061 4.223246 45 H 3.299422 1.091275 2.177361 2.733012 4.179110 46 H 6.091915 4.227434 2.788685 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545501 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764130 2.486920 3.718334 1.402660 26 C 3.865289 6.247891 5.756035 10.290124 6.762853 27 C 4.871987 7.236017 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853123 8.744971 29 C 6.579275 8.992577 8.553283 12.906812 9.546380 30 C 5.875479 8.224544 7.967913 12.730613 9.097340 31 C 4.534389 6.862922 6.616152 11.491484 7.769958 32 H 6.778155 7.957529 7.075139 8.929949 7.175047 33 H 5.731468 7.623100 7.225667 11.307616 8.093142 34 H 2.422942 4.172676 3.157570 7.099719 3.771668 35 H 2.119445 4.264707 4.333195 9.802783 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828997 2.741407 2.729874 4.583036 2.163414 38 H 6.866380 5.069101 4.648069 2.675522 3.408054 39 H 6.187487 5.883555 4.634031 2.675960 3.408626 40 H 3.784553 4.035314 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752242 6.897214 42 H 7.643353 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671978 13.627036 9.876251 44 H 3.379669 5.139488 5.008736 9.885160 6.130630 45 H 2.556778 3.927379 3.540335 8.132676 4.485843 46 H 2.766980 4.796039 4.187498 8.573716 5.083859 47 H 2.690400 4.482066 4.395358 9.435938 5.582076 48 H 3.436364 5.706828 5.403155 10.241452 6.526130 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036272 9.077179 9.030878 7.922146 6.712033 27 C 8.697878 9.605012 9.358668 8.136336 7.052390 28 C 10.081124 10.988217 10.717047 9.472519 8.413219 29 C 10.846597 11.853369 11.708248 10.518018 9.377279 30 C 10.332282 11.439222 11.457121 10.361444 9.131455 31 C 8.978961 10.109914 10.189645 9.146661 7.884826 32 H 7.950998 8.403061 8.135508 7.371916 6.861266 33 H 9.105917 10.073219 10.138285 9.240090 8.181415 34 H 5.102814 5.998496 5.846027 4.729605 3.535339 35 H 6.804428 8.074363 8.403163 7.546260 6.171283 36 H 2.932180 4.252798 5.275720 5.289046 4.292004 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247268 9.039771 8.662336 7.388238 6.405620 42 H 11.923653 12.919317 12.745113 11.534170 10.415434 43 H 11.065164 12.224301 12.324938 11.274803 10.012095 44 H 7.095124 8.253859 8.567158 7.791001 6.554637 45 H 5.426198 6.526776 6.825629 6.107239 4.917454 46 H 6.440606 7.428214 7.307465 6.150581 4.919998 47 H 6.779506 7.936331 8.091876 7.127216 5.814840 48 H 7.831911 8.934954 8.934957 7.822171 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626968 5.615424 6.434911 7.196452 7.206185 33 H 3.175263 3.709749 4.123647 4.110901 3.623968 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302174 8.312334 9.600644 10.033419 9.220826 37 H 8.340656 9.143691 10.514324 11.166384 10.527577 38 H 10.055509 10.629013 12.014591 12.850483 12.390225 39 H 8.144245 8.173392 9.454836 10.592502 10.577937 40 H 5.893144 6.116836 7.454652 8.467382 8.313483 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938185 4.996113 4.060390 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324182 3.653381 4.731826 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470700 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042226 4.992254 0.000000 35 H 2.835495 7.123682 4.774899 3.474305 0.000000 36 H 7.861106 8.762360 8.544100 5.215461 5.207900 37 H 9.150514 8.406390 9.278446 5.631166 6.818192 38 H 11.044675 9.158218 10.911195 7.021982 8.942644 39 H 9.440837 7.425775 9.519123 5.018935 8.084037 40 H 7.126606 6.496716 7.598562 2.751805 5.630515 41 H 3.369662 5.280056 4.272435 3.172681 4.523885 42 H 3.390750 7.977510 4.877976 6.933499 6.066761 43 H 2.136516 7.994214 4.119915 6.556855 4.579255 44 H 2.813417 5.156331 2.673262 3.645018 2.556162 45 H 4.109556 4.603396 3.784965 2.558643 3.023077 46 H 4.246819 7.427315 6.271327 2.645512 3.063039 47 H 4.425965 8.601979 6.839900 3.873593 2.512081 48 H 3.062080 7.887291 5.749827 3.741405 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312169 0.000000 38 H 4.712162 2.456458 0.000000 39 H 6.302979 4.960223 4.307014 0.000000 40 H 4.764232 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803795 10.085498 7.323691 5.425307 42 H 11.096167 12.249429 13.921816 11.567033 9.485191 43 H 9.734943 11.177512 13.144224 11.543299 9.235515 44 H 6.030371 7.107107 9.061123 8.306134 6.113408 45 H 4.832740 5.528866 7.345050 6.678419 4.606691 46 H 5.806954 6.876201 8.453112 6.377290 4.041494 47 H 5.372174 6.964985 8.865008 7.545906 5.158561 48 H 6.702976 8.111890 9.923972 8.087164 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538946 0.000000 45 H 4.566482 7.202008 6.089950 1.771773 0.000000 46 H 3.494494 6.390396 6.054170 4.766647 4.410676 47 H 4.896079 6.869822 5.981175 4.904673 4.824808 48 H 3.557382 5.128038 4.538489 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609555542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-11457.chk" B after Tr= -0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000046 0.000003 -0.000009 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3150 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2783 384. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 2 cycles NFock= 2 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 -0.000000087 0.000000775 0.000000408 2 9 0.000000339 0.000001103 0.000000667 3 9 -0.000000498 0.000000328 -0.000000120 4 8 -0.000000155 -0.000000038 -0.000000098 5 7 0.000000775 -0.000000451 0.000000634 6 7 0.000000465 -0.000000439 -0.000000156 7 7 0.000001456 -0.000000419 0.000000517 8 7 -0.000000247 -0.000000013 -0.000000102 9 7 -0.000000419 -0.000002077 -0.000001176 10 6 0.000000969 -0.000000750 0.000000155 11 6 0.000000787 -0.000000373 0.000000550 12 6 0.000000661 0.000000344 0.000000387 13 6 -0.000000006 0.000000353 0.000000161 14 6 -0.000000150 0.000000721 0.000000119 15 6 -0.000000688 0.000000786 -0.000000030 16 6 0.000000054 0.000000338 0.000000289 17 6 -0.000000050 0.000000342 0.000000192 18 6 -0.000000204 0.000000076 -0.000000365 19 6 -0.000000533 -0.000001629 -0.000001132 20 6 -0.000000203 -0.000000453 -0.000000323 21 6 -0.000000039 -0.000000720 -0.000000116 22 6 0.000000115 -0.000001123 -0.000000594 23 6 -0.000000246 -0.000001342 -0.000000713 24 6 -0.000000493 -0.000001181 -0.000000542 25 6 -0.000000233 -0.000000738 -0.000000606 26 6 -0.000000006 0.000000500 0.000000218 27 6 -0.000000218 0.000000326 -0.000000005 28 6 -0.000000252 0.000000489 0.000000082 29 6 -0.000000130 0.000000899 0.000000311 30 6 0.000000077 0.000001101 0.000000486 31 6 0.000000037 0.000000938 0.000000551 32 1 0.000001058 -0.000001148 0.000000070 33 1 0.000000871 0.000000250 0.000000505 34 1 -0.000000195 -0.000000150 -0.000000168 35 1 -0.000000056 0.000000980 0.000000402 36 1 0.000000049 0.000000351 0.000000156 37 1 0.000000119 -0.000000416 -0.000000122 38 1 0.000000023 -0.000001147 -0.000000539 39 1 -0.000000668 -0.000001340 -0.000000989 40 1 -0.000000554 -0.000000611 -0.000000593 41 1 -0.000000353 0.000000040 -0.000000193 42 1 -0.000000181 0.000001031 0.000000360 43 1 0.000000183 0.000001397 0.000000737 44 1 0.000000648 0.000000465 0.000000588 45 1 0.000000554 0.000000013 0.000000306 46 1 -0.000000827 0.000000544 -0.000000221 47 1 -0.000000832 0.000001057 0.000000015 48 1 -0.000000719 0.000001008 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000056 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= -2.36D-11 DEPred=-2.66D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00178 0.00256 0.00306 0.00401 0.00501 Eigenvalues --- 0.00795 0.00949 0.01200 0.01415 0.01624 Eigenvalues --- 0.01797 0.01916 0.02040 0.02069 0.02083 Eigenvalues --- 0.02128 0.02140 0.02168 0.02176 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02398 Eigenvalues --- 0.02486 0.02502 0.03123 0.04628 0.04637 Eigenvalues --- 0.04894 0.05100 0.05436 0.05539 0.05581 Eigenvalues --- 0.05761 0.05996 0.06617 0.06720 0.07106 Eigenvalues --- 0.07418 0.08542 0.08570 0.09820 0.12601 Eigenvalues --- 0.14935 0.15581 0.15801 0.15868 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16097 0.16160 0.16857 0.18419 Eigenvalues --- 0.18901 0.19310 0.20660 0.22017 0.22131 Eigenvalues --- 0.22425 0.22934 0.23112 0.23372 0.23866 Eigenvalues --- 0.24048 0.24633 0.24754 0.24862 0.24971 Eigenvalues --- 0.25080 0.25139 0.25808 0.26057 0.26860 Eigenvalues --- 0.27446 0.29229 0.29442 0.29552 0.31112 Eigenvalues --- 0.32353 0.33471 0.34429 0.34484 0.34526 Eigenvalues --- 0.34584 0.34702 0.34816 0.35215 0.35334 Eigenvalues --- 0.35413 0.35455 0.35467 0.35492 0.35554 Eigenvalues --- 0.35688 0.35966 0.35979 0.36367 0.36711 Eigenvalues --- 0.39756 0.40256 0.40797 0.41758 0.42338 Eigenvalues --- 0.42891 0.44101 0.45366 0.45829 0.46558 Eigenvalues --- 0.46751 0.46815 0.47454 0.47544 0.47900 Eigenvalues --- 0.47999 0.48321 0.49232 0.51055 0.51684 Eigenvalues --- 0.52300 0.53630 0.54267 0.56067 0.59255 Eigenvalues --- 0.63241 0.67483 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.89919027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78489589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 -0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91730 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3.13790 D47 -1.08121 -0.00000 0.00000 -0.00000 -0.00000 -1.08121 D48 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01076 D49 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D50 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07160 D51 -1.05706 0.00000 0.00000 -0.00000 -0.00000 -1.05706 D52 -2.10959 -0.00000 0.00000 -0.00000 -0.00000 -2.10959 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00843 -0.00000 0.00000 0.00000 0.00000 1.00843 D55 3.10329 -0.00000 0.00000 0.00000 0.00000 3.10329 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13125 0.00000 0.00000 0.00000 0.00000 -1.13125 D58 0.96360 0.00000 0.00000 0.00000 0.00000 0.96361 D59 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D60 3.08741 -0.00000 0.00000 0.00000 0.00000 3.08741 D61 -1.10092 -0.00000 0.00000 0.00000 0.00000 -1.10092 D62 0.98895 -0.00000 0.00000 0.00000 0.00000 0.98895 D63 2.36275 -0.00000 0.00000 -0.00002 -0.00002 2.36272 D64 -0.80736 -0.00000 0.00000 -0.00002 -0.00002 -0.80738 D65 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-3.12904 D102 0.01328 -0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000020 0.000004 NO Predicted change in Energy=-8.848120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979629 6.699437 2 9 0 -1.992931 10.817306 2.789991 3 9 0 2.391725 9.344658 -0.041139 4 8 0 1.083767 8.428174 4.480966 5 7 0 1.110810 11.214847 5.090532 6 7 0 2.125972 10.941492 5.938233 7 7 0 2.680501 12.652121 4.565137 8 7 0 -0.489385 7.380087 6.492352 9 7 0 3.766331 4.199523 11.972090 10 6 0 3.039757 11.828175 5.583328 11 6 0 1.458924 12.232380 4.281671 12 6 0 -0.109657 10.439084 5.114302 13 6 0 -0.053141 9.196329 4.182763 14 6 0 -1.352559 8.344648 4.379816 15 6 0 -1.369925 7.119547 3.456032 16 6 0 -1.475385 7.895780 5.810371 17 6 0 -2.183649 7.277707 8.054416 18 6 0 -0.864060 7.030358 7.772214 19 6 0 2.981153 4.681578 11.262018 20 6 0 0.123596 6.433525 8.681914 21 6 0 -0.110606 6.362688 10.063659 22 6 0 0.820006 5.786786 10.912807 23 6 0 2.016295 5.273452 10.389814 24 6 0 2.265867 5.345464 9.012163 25 6 0 1.325429 5.920774 8.171876 26 6 0 0.072056 9.645869 2.730912 27 6 0 1.188586 9.284523 1.974891 28 6 0 1.303369 9.709064 0.659850 29 6 0 0.339649 10.492810 0.044268 30 6 0 -0.778891 10.860392 0.785710 31 6 0 -0.891560 10.436079 2.100020 32 1 0 3.997551 11.885236 6.083315 33 1 0 0.800405 12.633046 3.523714 34 1 0 0.898005 7.980138 5.330231 35 1 0 -2.210837 8.979664 4.144132 36 1 0 -2.733841 7.070100 8.961001 37 1 0 -1.020692 6.776041 10.485701 38 1 0 0.630811 5.739471 11.979770 39 1 0 3.190793 4.948427 8.607663 40 1 0 1.513908 5.969630 7.105312 41 1 0 1.961106 8.671648 2.422048 42 1 0 0.462832 10.805696 -0.986433 43 1 0 -1.565317 11.471688 0.356957 44 1 0 -0.941795 11.087791 4.836451 45 1 0 -0.251489 10.115247 6.146724 46 1 0 -0.490342 6.497010 3.635675 47 1 0 -2.265408 6.519779 3.637644 48 1 0 -1.371612 7.427549 2.407639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638878 4.246577 4.795845 0.000000 5 N 5.447140 3.883778 5.610027 2.852691 0.000000 6 N 5.939271 5.185770 6.194626 3.086517 1.350509 7 N 7.633119 5.325284 5.678070 4.516456 2.192197 8 N 2.556047 5.270921 7.405865 2.760248 4.385329 9 N 9.349189 12.699413 13.140762 9.010803 10.179509 10 C 7.219409 5.844017 6.182429 4.074446 2.083233 11 C 6.595970 4.017815 5.281642 3.827852 1.345665 12 C 4.088678 3.015326 5.833803 2.422630 1.446345 13 C 4.036796 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008597 5.879160 2.439854 3.848550 15 C 3.715537 3.808566 5.597440 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932579 4.268814 17 C 1.714619 6.346598 9.525982 4.976859 5.927827 18 C 2.543212 6.359078 8.775227 4.071883 5.348035 19 C 8.188816 11.582914 12.241450 7.976197 9.179816 20 C 3.982842 7.642772 9.471576 4.748528 6.060829 21 C 4.699232 8.734587 10.828700 6.071179 7.054594 22 C 6.073791 9.959864 11.624014 6.958095 7.965381 23 C 6.764639 10.225728 11.203590 6.762866 8.012643 24 C 6.297183 9.316321 9.898064 5.606444 7.152832 25 C 4.981852 7.997013 8.961785 4.468587 6.129269 26 C 5.268032 2.374853 3.627100 2.359879 3.018031 27 C 6.424978 3.624343 2.348518 2.650421 3.665982 28 C 7.595434 4.078148 1.344877 4.036067 4.683525 29 C 7.844184 3.617350 2.352990 4.949821 5.155658 30 C 6.931964 2.343692 3.610253 4.800010 4.714669 31 C 5.611589 1.354404 4.068872 3.688157 3.682272 32 H 8.007319 6.918984 6.822181 4.796764 3.125431 33 H 6.776532 3.411449 5.104309 4.321756 2.136015 34 H 4.098930 4.781197 5.739750 0.978005 3.250551 35 H 2.845898 2.293057 6.231636 3.357381 4.114006 36 H 2.448586 7.257539 10.605827 6.040630 6.851335 37 H 4.423417 8.746487 11.360315 6.573822 7.304392 38 H 6.770046 10.822221 12.672823 7.979120 8.813157 39 H 7.122443 9.755001 9.734841 5.794638 7.480946 40 H 4.926432 7.376982 7.951926 3.621692 5.633305 41 H 6.560959 4.513716 2.589530 2.251255 3.783077 42 H 8.877644 4.504696 2.597853 5.994216 6.125095 43 H 7.374414 2.555528 4.510091 5.769582 5.443745 44 H 4.150504 2.316472 6.159687 3.361969 2.072170 45 H 3.497441 3.846188 6.772742 2.721006 2.044631 46 H 4.208456 4.651657 5.471231 2.630918 5.190210 47 H 3.463501 4.388793 6.572844 3.945900 5.962666 48 H 4.611370 3.467374 4.882061 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446447 0.000000 9 N 9.195235 11.291075 7.632472 0.000000 10 C 1.321805 1.358184 5.750362 9.977000 0.000000 11 C 2.203530 1.322417 5.676951 11.357529 2.087278 12 C 2.435019 3.603346 3.376489 10.049112 3.473956 13 C 3.297848 4.422839 2.970395 10.011496 4.295837 14 C 4.612205 5.903748 2.477550 10.051254 5.733746 15 C 5.743682 6.945894 3.172140 10.364888 6.792780 16 C 4.718314 6.437761 1.305080 8.894081 5.991810 17 C 6.039403 8.044833 2.306741 7.760519 7.355067 18 C 5.253642 7.379260 1.378673 6.862442 6.561255 19 C 8.261994 10.414804 6.486625 1.163221 9.128242 20 C 5.644383 7.883942 2.462906 5.393102 6.870770 21 C 6.556437 8.808007 3.732668 4.832394 7.737552 22 C 7.281685 9.533477 4.877862 3.510316 8.356377 23 C 7.208001 9.424053 5.089848 2.592209 8.192324 24 C 6.386247 8.563597 4.252123 3.510803 7.374372 25 C 5.553164 7.756017 2.871227 4.833460 6.673596 26 C 4.022949 4.382456 4.426897 11.345031 4.658969 27 C 4.396854 4.502877 5.181691 11.508518 4.787256 28 C 5.482416 5.080290 6.531170 12.821388 5.634387 29 C 6.175038 5.529961 7.207922 13.914760 6.305154 30 C 5.915514 5.427869 6.690449 13.789899 6.207722 31 C 4.908445 4.873117 5.365950 12.571728 5.433841 32 H 2.101074 2.151185 6.371522 9.685108 1.081949 33 H 3.232396 2.149346 6.170085 12.300247 3.147146 34 H 3.263003 5.058664 1.906682 8.163004 4.411185 35 H 5.086794 6.131017 3.322075 10.947749 6.144431 36 H 6.909601 8.932955 3.350807 7.717455 8.208678 37 H 6.923290 9.125800 4.073573 5.635902 8.126781 38 H 8.111516 10.342279 5.835941 3.493278 9.153677 39 H 6.646543 8.714890 4.891954 3.494491 7.516672 40 H 5.143550 7.243556 2.525528 5.647320 6.242371 41 H 4.188428 4.577611 4.923455 10.698694 4.595742 42 H 7.122884 6.256779 8.280927 14.915695 7.130762 43 H 6.712479 6.093372 7.452644 14.704495 6.974866 44 H 3.262901 3.954968 4.085799 10.978708 4.118101 45 H 2.525563 4.187327 2.767156 9.223532 3.752844 46 H 5.648035 6.985953 2.990055 9.638129 6.684031 47 H 6.642927 7.932709 3.470409 10.546490 7.753034 48 H 6.086542 6.954896 4.179170 11.326841 6.993618 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393189 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969531 2.522561 1.504346 2.481245 17 C 7.214619 4.789573 4.817663 3.915578 4.672504 18 C 6.681406 4.387828 4.270033 3.670743 4.346640 19 C 10.395049 8.971978 8.927809 8.919857 9.263314 20 C 7.400808 5.369056 5.282677 4.933504 5.478236 21 C 8.387377 6.411953 6.528228 6.146274 6.769007 22 C 9.269621 7.492050 7.594792 7.344567 7.885147 23 C 9.276139 7.683388 7.628827 7.543308 7.934222 24 C 8.393946 6.839693 6.597732 6.598996 6.872914 25 C 7.415382 5.641219 5.342540 5.237032 5.562479 26 C 3.319382 2.518484 1.525002 2.538029 2.997901 27 C 3.752890 3.588085 2.534632 3.622768 3.664270 28 C 4.416889 4.729875 3.809715 4.770087 4.655183 29 C 4.715344 5.090188 4.354571 5.125929 5.093298 30 C 4.371717 4.400237 3.851725 4.424439 4.633990 31 C 3.675741 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220195 6.637873 7.643574 33 H 1.081054 2.858610 3.601931 4.874271 5.925672 34 H 4.415391 2.666163 1.923664 2.470059 3.065411 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131700 5.747477 5.876953 4.951734 5.671631 37 H 8.626130 6.565043 6.820630 6.312883 7.046716 38 H 10.104670 8.352802 8.556341 8.275264 8.863502 39 H 8.646939 7.296839 6.938841 7.074677 7.214791 40 H 6.870081 5.155201 4.626934 4.613639 4.791246 41 H 4.048358 3.828854 2.726279 3.862662 3.817578 42 H 5.548022 6.138495 5.438463 6.176491 6.056582 43 H 5.012790 5.081098 4.701141 5.099710 5.346361 44 H 2.716858 1.091089 2.189667 2.811062 4.223247 45 H 3.299422 1.091275 2.177360 2.733009 4.179108 46 H 6.091915 4.227435 2.788687 2.170469 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883055 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722653 3.028502 2.502838 3.717683 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545498 4.944597 3.764676 2.452392 2.425339 25 C 4.161960 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756035 10.290131 6.762857 27 C 4.871987 7.236014 6.550082 10.519084 7.365225 28 C 6.126773 8.529384 7.903097 11.853124 8.744972 29 C 6.579275 8.992574 8.553283 12.906815 9.546381 30 C 5.875479 8.224540 7.967914 12.730621 9.097344 31 C 4.534389 6.862918 6.616153 11.491493 7.769962 32 H 6.778148 7.957500 7.075132 8.929990 7.175054 33 H 5.731466 7.623089 7.225670 11.307646 8.093155 34 H 2.422938 4.172671 3.157568 7.099726 3.771670 35 H 2.119445 4.264706 4.333195 9.802785 5.702969 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829003 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675521 3.408054 39 H 6.187483 5.883558 4.634031 2.675960 3.408626 40 H 3.784547 4.035318 2.687868 4.592395 2.152636 41 H 4.887962 7.130612 6.268945 9.752242 6.897214 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671979 13.627045 9.876255 44 H 3.379670 5.139478 5.008743 9.885191 6.130647 45 H 2.556773 3.927361 3.540339 8.132709 4.485861 46 H 2.766979 4.796045 4.187491 8.573691 5.083845 47 H 2.690401 4.482076 4.395353 9.435913 5.582063 48 H 3.436364 5.706833 5.403151 10.241433 6.526121 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036282 9.077189 9.030884 7.922147 6.712031 27 C 8.697884 9.605018 9.358670 8.136333 7.052386 28 C 10.081130 10.988223 10.717048 9.472515 8.413214 29 C 10.846605 11.853377 11.708252 10.518015 9.377275 30 C 10.332293 11.439233 11.457127 10.361444 9.131453 31 C 8.978973 10.109926 10.189653 9.146663 7.884825 32 H 7.951015 8.403088 8.135539 7.371940 6.861277 33 H 9.105944 10.073250 10.138310 9.240103 8.181421 34 H 5.102821 5.998503 5.846033 4.729607 3.535338 35 H 6.804435 8.074369 8.403165 7.546258 6.171281 36 H 2.932175 4.252795 5.275722 5.289052 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411329 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662336 7.388234 6.405616 42 H 11.923661 12.919325 12.745115 11.534167 10.415429 43 H 11.065176 12.224314 12.324946 11.274803 10.012094 44 H 7.095152 8.253890 8.567186 7.791020 6.554649 45 H 5.426226 6.526808 6.825659 6.107262 4.917470 46 H 6.440591 7.428195 7.307442 6.150559 4.919979 47 H 6.779492 7.936312 8.091854 7.127196 5.814824 48 H 7.831903 8.934942 8.934941 7.822153 6.539941 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615439 6.434930 7.196471 7.206201 33 H 3.175257 3.709737 4.123635 4.110895 3.623968 34 H 3.195827 3.611671 4.996595 5.879344 5.635647 35 H 2.766337 4.044085 5.002188 5.059988 4.106897 36 H 7.302168 8.312331 9.600641 10.033416 9.220821 37 H 8.340670 9.143702 10.514335 11.166398 10.527594 38 H 10.055522 10.629022 12.014599 12.850495 12.390241 39 H 8.144242 8.173385 9.454828 10.592494 10.577933 40 H 5.893135 6.116826 7.454641 8.467371 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997352 4.938182 4.996111 4.060388 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324184 3.653386 4.731831 5.436314 5.219642 47 H 4.007286 4.726376 5.636929 5.956816 5.402239 48 H 2.666388 3.192215 3.926270 4.231993 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434913 5.042234 4.992252 0.000000 35 H 2.835495 7.123683 4.774902 3.474303 0.000000 36 H 7.861100 8.762321 8.544083 5.215455 5.207898 37 H 9.150531 8.406405 9.278479 5.631174 6.818203 38 H 11.044691 9.158250 10.911233 7.021990 8.942652 39 H 9.440834 7.425801 9.519132 5.018935 8.084032 40 H 7.126598 6.496719 7.598555 2.751798 5.630507 41 H 3.369662 5.280070 4.272420 3.172680 4.523887 42 H 3.390750 7.977531 4.877971 6.933498 6.066762 43 H 2.136516 7.994230 4.119921 6.556854 4.579255 44 H 2.813415 5.156330 2.673266 3.645023 2.556163 45 H 4.109555 4.603393 3.784967 2.558649 3.023072 46 H 4.246820 7.427322 6.271324 2.645505 3.063039 47 H 4.425964 8.601982 6.839899 3.873587 2.512080 48 H 3.062080 7.887300 5.749825 3.741398 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803803 10.085504 7.323683 5.425297 42 H 11.096164 12.249442 13.921827 11.567024 9.485179 43 H 9.734937 11.177530 13.144241 11.543295 9.235505 44 H 6.030355 7.107140 9.061160 8.306149 6.113410 45 H 4.832717 5.528896 7.345086 6.678439 4.606697 46 H 5.806964 6.876190 8.453092 6.377266 4.041475 47 H 5.372189 6.964975 8.864988 7.545883 5.158547 48 H 6.702984 8.111887 9.923961 8.087143 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771774 0.000000 46 H 3.494501 6.390399 6.054171 4.766649 4.410676 47 H 4.896083 6.869823 5.981174 4.904673 4.824805 48 H 3.557386 5.128039 4.538489 4.413756 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722055 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1606293885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000039 0.000007 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3104 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 1507. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000703 0.000000321 2 9 0.000000321 0.000001125 0.000000669 3 9 -0.000000440 0.000000290 -0.000000170 4 8 -0.000000126 -0.000000039 -0.000000234 5 7 0.000000806 0.000000107 0.000000141 6 7 0.000000987 -0.000000741 0.000000506 7 7 0.000000758 -0.000000642 0.000000190 8 7 -0.000000213 0.000000136 -0.000000085 9 7 -0.000000420 -0.000002067 -0.000001179 10 6 0.000000960 -0.000000906 0.000000239 11 6 0.000000912 0.000000081 0.000000371 12 6 0.000000452 0.000000062 0.000000286 13 6 0.000000082 0.000000335 0.000000149 14 6 -0.000000256 0.000000528 0.000000247 15 6 -0.000000683 0.000000901 0.000000038 16 6 -0.000000282 0.000000605 -0.000000021 17 6 -0.000000002 0.000000341 -0.000000001 18 6 -0.000000019 -0.000000191 0.000000234 19 6 -0.000000045 -0.000001908 -0.000000715 20 6 -0.000000182 -0.000000466 -0.000000322 21 6 -0.000000081 -0.000000578 -0.000000528 22 6 -0.000000317 -0.000000925 -0.000000437 23 6 -0.000000389 -0.000001265 -0.000000777 24 6 -0.000000467 -0.000001107 -0.000001131 25 6 -0.000000547 -0.000000684 -0.000000539 26 6 -0.000000027 0.000000558 0.000000212 27 6 -0.000000244 0.000000311 0.000000041 28 6 -0.000000369 0.000000564 0.000000071 29 6 -0.000000115 0.000000895 0.000000334 30 6 0.000000068 0.000001088 0.000000620 31 6 0.000000145 0.000000923 0.000000373 32 1 0.000001080 -0.000001196 0.000000080 33 1 0.000001039 0.000000134 0.000000754 34 1 -0.000000168 -0.000000189 -0.000000061 35 1 -0.000000013 0.000000966 0.000000431 36 1 0.000000032 0.000000276 0.000000179 37 1 0.000000199 -0.000000457 -0.000000103 38 1 0.000000059 -0.000001168 -0.000000433 39 1 -0.000000574 -0.000001387 -0.000000952 40 1 -0.000000514 -0.000000645 -0.000000545 41 1 -0.000000370 0.000000015 -0.000000174 42 1 -0.000000176 0.000001027 0.000000365 43 1 0.000000196 0.000001401 0.000000736 44 1 0.000000662 0.000000475 0.000000641 45 1 0.000000563 0.000000111 0.000000376 46 1 -0.000000819 0.000000548 -0.000000232 47 1 -0.000000805 0.000001054 -0.000000008 48 1 -0.000000720 0.000000997 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000064 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= 3.64D-12 DEPred=-8.85D-12 R=-4.11D-01 Trust test=-4.11D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00181 0.00260 0.00304 0.00400 0.00503 Eigenvalues --- 0.00802 0.00944 0.01206 0.01413 0.01625 Eigenvalues --- 0.01798 0.01919 0.02044 0.02069 0.02077 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02301 0.02397 Eigenvalues --- 0.02485 0.02505 0.03121 0.04623 0.04634 Eigenvalues --- 0.04892 0.05105 0.05436 0.05540 0.05581 Eigenvalues --- 0.05770 0.06003 0.06593 0.06722 0.07104 Eigenvalues --- 0.07415 0.08529 0.08569 0.09835 0.12598 Eigenvalues --- 0.14966 0.15557 0.15808 0.15869 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16021 0.16099 0.16161 0.16869 0.18423 Eigenvalues --- 0.18857 0.19310 0.20652 0.22016 0.22109 Eigenvalues --- 0.22423 0.22935 0.23117 0.23366 0.23842 Eigenvalues --- 0.24035 0.24653 0.24737 0.24879 0.24971 Eigenvalues --- 0.25081 0.25142 0.25808 0.26061 0.26844 Eigenvalues --- 0.27444 0.29228 0.29440 0.29546 0.31108 Eigenvalues --- 0.32350 0.33469 0.34435 0.34486 0.34527 Eigenvalues --- 0.34597 0.34701 0.34815 0.35233 0.35332 Eigenvalues --- 0.35414 0.35453 0.35469 0.35491 0.35555 Eigenvalues --- 0.35690 0.35953 0.35967 0.36378 0.36716 Eigenvalues --- 0.39758 0.40271 0.40941 0.41789 0.42331 Eigenvalues --- 0.42871 0.44094 0.45370 0.45730 0.46555 Eigenvalues --- 0.46749 0.46817 0.47473 0.47534 0.47902 Eigenvalues --- 0.48002 0.48326 0.49137 0.50986 0.51664 Eigenvalues --- 0.52359 0.53635 0.54265 0.56062 0.59272 Eigenvalues --- 0.63155 0.67518 1.25881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.87647431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80637368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94747 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28255 0.00000 0.00000 -0.00001 -0.00001 1.28254 D6 -0.82018 -0.00000 0.00000 -0.00001 -0.00001 -0.82019 D7 -2.91944 -0.00000 0.00000 -0.00001 -0.00001 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000022 0.000004 NO Predicted change in Energy=-1.021942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979588 6.699419 2 9 0 -1.992925 10.817318 2.790004 3 9 0 2.391719 9.344668 -0.041141 4 8 0 1.083763 8.428159 4.480958 5 7 0 1.110816 11.214832 5.090539 6 7 0 2.125988 10.941465 5.938226 7 7 0 2.680506 12.652107 4.565142 8 7 0 -0.489388 7.380083 6.492347 9 7 0 3.766343 4.199575 11.972106 10 6 0 3.039771 11.828149 5.583319 11 6 0 1.458923 12.232373 4.281685 12 6 0 -0.109651 10.439070 5.114311 13 6 0 -0.053141 9.196321 4.182762 14 6 0 -1.352563 8.344644 4.379811 15 6 0 -1.369933 7.119549 3.456018 16 6 0 -1.475391 7.895767 5.810363 17 6 0 -2.183661 7.277671 8.054399 18 6 0 -0.864067 7.030343 7.772206 19 6 0 2.981161 4.681619 11.262031 20 6 0 0.123593 6.433524 8.681910 21 6 0 -0.110602 6.362711 10.063657 22 6 0 0.820013 5.786823 10.912811 23 6 0 2.016299 5.273478 10.389820 24 6 0 2.265864 5.345465 9.012167 25 6 0 1.325423 5.920762 8.171875 26 6 0 0.072055 9.645871 2.730914 27 6 0 1.188583 9.284524 1.974890 28 6 0 1.303366 9.709074 0.659852 29 6 0 0.339651 10.492831 0.044276 30 6 0 -0.778887 10.860413 0.785722 31 6 0 -0.891558 10.436091 2.100029 32 1 0 3.997571 11.885202 6.083296 33 1 0 0.800397 12.633049 3.523740 34 1 0 0.898004 7.980125 5.330225 35 1 0 -2.210838 8.979665 4.144131 36 1 0 -2.733856 7.070049 8.960980 37 1 0 -1.020685 6.776076 10.485696 38 1 0 0.630824 5.739529 11.979776 39 1 0 3.190787 4.948419 8.607669 40 1 0 1.513896 5.969599 7.105308 41 1 0 1.961099 8.671642 2.422041 42 1 0 0.462834 10.805724 -0.986422 43 1 0 -1.565311 11.471717 0.356975 44 1 0 -0.941790 11.087779 4.836469 45 1 0 -0.251477 10.115226 6.146732 46 1 0 -0.490351 6.497009 3.635656 47 1 0 -2.265417 6.519782 3.637627 48 1 0 -1.371621 7.427558 2.407627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447163 3.883773 5.610024 2.852695 0.000000 6 N 5.939301 5.185765 6.194611 3.086514 1.350509 7 N 7.633142 5.325272 5.678062 4.516460 2.192197 8 N 2.556047 5.270916 7.405866 2.760246 4.385318 9 N 9.349189 12.699398 13.140764 9.010797 10.179470 10 C 7.219438 5.844007 6.182411 4.074445 2.083232 11 C 6.595989 4.017804 5.281646 3.827859 1.345665 12 C 4.088697 3.015327 5.833803 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439855 3.848551 15 C 3.715525 3.808568 5.597437 2.963711 5.059359 16 C 1.737195 4.233896 7.161980 2.932581 4.268818 17 C 1.714619 6.346601 9.525983 4.976863 5.927840 18 C 2.543212 6.359075 8.775228 4.071884 5.348032 19 C 8.188816 11.582900 12.241453 7.976191 9.179781 20 C 3.982842 7.642765 9.471577 4.748525 6.060814 21 C 4.699232 8.734569 10.828695 6.071171 7.054562 22 C 6.073791 9.959844 11.624009 6.958086 7.965344 23 C 6.764639 10.225715 11.203592 6.762861 8.012613 24 C 6.297181 9.316318 9.898073 5.606445 7.152815 25 C 4.981851 7.997014 8.961794 4.468591 6.129262 26 C 5.268038 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650420 3.665980 28 C 7.595436 4.078148 1.344878 4.036065 4.683521 29 C 7.844188 3.617350 2.352990 4.949820 5.155652 30 C 6.931970 2.343692 3.610253 4.800009 4.714662 31 C 5.611595 1.354404 4.068872 3.688158 3.682267 32 H 8.007351 6.918974 6.822156 4.796761 3.125431 33 H 6.776544 3.411436 5.104326 4.321767 2.136015 34 H 4.098938 4.781198 5.739751 0.978006 3.250549 35 H 2.845901 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605829 6.040635 6.851353 37 H 4.423416 8.746461 11.360303 6.573809 7.304353 38 H 6.770046 10.822195 12.672815 7.979108 8.813111 39 H 7.122442 9.755003 9.734857 5.794643 7.480937 40 H 4.926430 7.376993 7.951943 3.621705 5.633315 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877647 4.504696 2.597853 5.994215 6.125088 43 H 7.374420 2.555528 4.510091 5.769582 5.443737 44 H 4.150518 2.316474 6.159692 3.361969 2.072170 45 H 3.497469 3.846192 6.772741 2.721004 2.044632 46 H 4.208445 4.651659 5.471227 2.630914 5.190209 47 H 3.463482 4.388797 6.572841 3.945899 5.962667 48 H 4.611360 3.467377 4.882059 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446439 0.000000 9 N 9.195192 11.291034 7.632473 0.000000 10 C 1.321805 1.358184 5.750355 9.976956 0.000000 11 C 2.203531 1.322417 5.676942 11.357492 2.087278 12 C 2.435019 3.603345 3.376475 10.049079 3.473956 13 C 3.297845 4.422838 2.970390 10.011484 4.295833 14 C 4.612206 5.903747 2.477551 10.051256 5.733745 15 C 5.743680 6.945891 3.172149 10.364909 6.792777 16 C 4.718321 6.437765 1.305080 8.894082 5.991816 17 C 6.039425 8.044849 2.306741 7.760518 7.355089 18 C 5.253644 7.379260 1.378673 6.862442 6.561258 19 C 8.261955 10.414768 6.486625 1.163221 9.128203 20 C 5.644371 7.883930 2.462906 5.393102 6.870760 21 C 6.556409 8.807977 3.732664 4.832395 7.737525 22 C 7.281649 9.533439 4.877859 3.510317 8.356341 23 C 7.207968 9.424023 5.089848 2.592209 8.192293 24 C 6.386227 8.563584 4.252126 3.510804 7.374356 25 C 5.553156 7.756015 2.871231 4.833460 6.673592 26 C 4.022940 4.382449 4.426894 11.345022 4.658958 27 C 4.396841 4.502872 5.181689 11.508514 4.787243 28 C 5.482401 5.080280 6.531170 12.821386 5.634369 29 C 6.175023 5.529945 7.207921 13.914755 6.305134 30 C 5.915501 5.427852 6.690446 13.789890 6.207705 31 C 4.908435 4.873104 5.365947 12.571717 5.433828 32 H 2.101074 2.151185 6.371517 9.685061 1.081949 33 H 3.232397 2.149346 6.170075 12.300212 3.147146 34 H 3.262996 5.058664 1.906682 8.162997 4.411181 35 H 5.086796 6.131013 3.322073 10.947746 6.144430 36 H 6.909630 8.932977 3.350806 7.717453 8.208707 37 H 6.923258 9.125761 4.073566 5.635903 8.126749 38 H 8.111472 10.342230 5.835938 3.493279 9.153632 39 H 6.646527 8.714885 4.891960 3.494491 7.516660 40 H 5.143558 7.243572 2.525536 5.647320 6.242383 41 H 4.188417 4.577611 4.923454 10.698693 4.595732 42 H 7.122868 6.256761 8.280926 14.915691 7.130741 43 H 6.712467 6.093352 7.452642 14.704484 6.974847 44 H 3.262903 3.954967 4.085781 10.978670 4.118102 45 H 2.525566 4.187327 2.767139 9.223491 3.752846 46 H 5.648030 6.985951 2.990068 9.638156 6.684026 47 H 6.642926 7.932707 3.470421 10.546517 7.753032 48 H 6.086537 6.954890 4.179178 11.326862 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969532 2.522562 1.504346 2.481245 17 C 7.214629 4.789580 4.817666 3.915578 4.672501 18 C 6.681402 4.387820 4.270031 3.670743 4.346646 19 C 10.395015 8.971946 8.927798 8.919858 9.263334 20 C 7.400794 5.369037 5.282671 4.933505 5.478247 21 C 8.387345 6.411921 6.528213 6.146269 6.769018 22 C 9.269583 7.492014 7.594777 7.344564 7.885162 23 C 9.276110 7.683359 7.628817 7.543308 7.934239 24 C 8.393934 6.839676 6.597729 6.599001 6.872931 25 C 7.415378 5.641209 5.342541 5.237037 5.562493 26 C 3.319381 2.518484 1.525002 2.538029 2.997901 27 C 3.752893 3.588085 2.534632 3.622767 3.664268 28 C 4.416890 4.729875 3.809715 4.770087 4.655182 29 C 4.715338 5.090188 4.354571 5.125930 5.093298 30 C 4.371707 4.400237 3.851725 4.424440 4.633992 31 C 3.675733 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220190 6.637872 7.643569 33 H 1.081054 2.858610 3.601936 4.874271 5.925674 34 H 4.415392 2.666158 1.923663 2.470063 3.065416 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131715 5.747488 5.876958 4.951734 5.671626 37 H 8.626088 6.565005 6.820609 6.312874 7.046724 38 H 10.104622 8.352760 8.556322 8.275259 8.863517 39 H 8.646935 7.296827 6.938843 7.074684 7.214809 40 H 6.870095 5.155205 4.626944 4.613649 4.791260 41 H 4.048366 3.828854 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176491 6.056583 43 H 5.012778 5.081097 4.701141 5.099711 5.346364 44 H 2.716856 1.091089 2.189668 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091915 4.227434 2.788685 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545501 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756034 10.290123 6.762853 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875479 8.224542 7.967913 12.730612 9.097340 31 C 4.534389 6.862920 6.616151 11.491483 7.769957 32 H 6.778156 7.957526 7.075139 8.929949 7.175047 33 H 5.731466 7.623093 7.225663 11.307613 8.093139 34 H 2.422943 4.172676 3.157570 7.099719 3.771668 35 H 2.119445 4.264706 4.333194 9.802783 5.702967 36 H 3.491695 1.080606 2.216049 6.607636 2.940757 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035313 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752242 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787646 8.671977 13.627035 9.876250 44 H 3.379666 5.139479 5.008730 9.885155 6.130624 45 H 2.556777 3.927372 3.540329 8.132670 4.485837 46 H 2.766980 4.796042 4.187499 8.573717 5.083860 47 H 2.690401 4.482070 4.395360 9.435940 5.582078 48 H 3.436364 5.706830 5.403156 10.241453 6.526131 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077176 9.030877 7.922148 6.712035 27 C 8.697875 9.605009 9.358668 8.136338 7.052393 28 C 10.081122 10.988215 10.717046 9.472522 8.413221 29 C 10.846594 11.853367 11.708248 10.518019 9.377281 30 C 10.332279 11.439219 11.457120 10.361445 9.131457 31 C 8.978958 10.109911 10.189644 9.146663 7.884827 32 H 7.950992 8.403054 8.135507 7.371924 6.861274 33 H 9.105909 10.073211 10.138282 9.240093 8.181418 34 H 5.102812 5.998494 5.846027 4.729606 3.535341 35 H 6.804427 8.074362 8.403163 7.546260 6.171284 36 H 2.932180 4.252798 5.275720 5.289046 4.292003 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247266 9.039769 8.662336 7.388240 6.405623 42 H 11.923651 12.919315 12.745112 11.534172 10.415436 43 H 11.065161 12.224298 12.324937 11.274804 10.012097 44 H 7.095114 8.253849 8.567152 7.791000 6.554636 45 H 5.426188 6.526766 6.825623 6.107237 4.917453 46 H 6.440609 7.428216 7.307466 6.150581 4.919997 47 H 6.779510 7.936334 8.091877 7.127216 5.814839 48 H 7.831913 8.934955 8.934958 7.822170 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434907 7.196446 7.206180 33 H 3.175263 3.709751 4.123647 4.110899 3.623965 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340651 9.143687 10.514320 11.166380 10.527572 38 H 10.055505 10.629009 12.014587 12.850479 12.390221 39 H 8.144249 8.173395 9.454840 10.592506 10.577941 40 H 5.893149 6.116842 7.454657 8.467387 8.313488 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324183 3.653383 4.731829 5.436314 5.219643 47 H 4.007286 4.726374 5.636928 5.956817 5.402241 48 H 2.666388 3.192213 3.926269 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434914 5.042228 4.992256 0.000000 35 H 2.835495 7.123683 4.774897 3.474305 0.000000 36 H 7.861104 8.762356 8.544091 5.215460 5.207899 37 H 9.150508 8.406378 9.278433 5.631162 6.818190 38 H 11.044670 9.158207 10.911183 7.021979 8.942642 39 H 9.440840 7.425787 9.519130 5.018938 8.084038 40 H 7.126610 6.496731 7.598571 2.751810 5.630516 41 H 3.369662 5.280054 4.272438 3.172680 4.523885 42 H 3.390750 7.977503 4.877975 6.933499 6.066762 43 H 2.136516 7.994209 4.119911 6.556855 4.579256 44 H 2.813419 5.156332 2.673263 3.645018 2.556161 45 H 4.109557 4.603396 3.784965 2.558642 3.023079 46 H 4.246821 7.427315 6.271328 2.645510 3.063039 47 H 4.425966 8.601980 6.839900 3.873592 2.512081 48 H 3.062082 7.887290 5.749827 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302978 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803791 10.085495 7.323695 5.425312 42 H 11.096166 12.249424 13.921812 11.567036 9.485196 43 H 9.734941 11.177507 13.144219 11.543302 9.235519 44 H 6.030361 7.107094 9.061111 8.306136 6.113411 45 H 4.832733 5.528854 7.345038 6.678420 4.606694 46 H 5.806958 6.876204 8.453114 6.377289 4.041491 47 H 5.372179 6.964990 8.865013 7.545903 5.158558 48 H 6.702979 8.111892 9.923974 8.087163 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494495 6.390399 6.054173 4.766647 4.410675 47 H 4.896079 6.869824 5.981178 4.904672 4.824809 48 H 3.557382 5.128040 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1611245380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000044 -0.000006 0.000002 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000790 0.000000389 2 9 0.000000301 0.000001115 0.000000721 3 9 -0.000000499 0.000000326 -0.000000119 4 8 -0.000000190 -0.000000096 -0.000000040 5 7 0.000000720 -0.000000261 0.000000448 6 7 0.000000612 -0.000000509 -0.000000019 7 7 0.000001248 -0.000000408 0.000000367 8 7 -0.000000225 0.000000041 -0.000000090 9 7 -0.000000484 -0.000002043 -0.000001235 10 6 0.000000979 -0.000000833 0.000000233 11 6 0.000000913 -0.000000304 0.000000551 12 6 0.000000559 0.000000214 0.000000415 13 6 0.000000037 0.000000349 0.000000164 14 6 -0.000000154 0.000000700 0.000000150 15 6 -0.000000674 0.000000807 -0.000000049 16 6 0.000000006 0.000000385 0.000000261 17 6 -0.000000041 0.000000308 0.000000207 18 6 -0.000000178 0.000000053 -0.000000319 19 6 -0.000000247 -0.000001791 -0.000000878 20 6 -0.000000205 -0.000000460 -0.000000347 21 6 0.000000009 -0.000000661 -0.000000175 22 6 -0.000000073 -0.000001066 -0.000000528 23 6 -0.000000383 -0.000001266 -0.000000843 24 6 -0.000000443 -0.000001148 -0.000000715 25 6 -0.000000334 -0.000000750 -0.000000586 26 6 -0.000000022 0.000000492 0.000000217 27 6 -0.000000252 0.000000353 0.000000011 28 6 -0.000000255 0.000000488 0.000000076 29 6 -0.000000123 0.000000880 0.000000299 30 6 0.000000054 0.000001112 0.000000487 31 6 0.000000149 0.000000882 0.000000545 32 1 0.000001065 -0.000001137 0.000000085 33 1 0.000000925 0.000000219 0.000000565 34 1 -0.000000196 -0.000000089 -0.000000220 35 1 -0.000000052 0.000000969 0.000000393 36 1 0.000000021 0.000000325 0.000000153 37 1 0.000000120 -0.000000446 -0.000000108 38 1 0.000000044 -0.000001185 -0.000000520 39 1 -0.000000631 -0.000001349 -0.000000963 40 1 -0.000000524 -0.000000606 -0.000000580 41 1 -0.000000357 0.000000053 -0.000000199 42 1 -0.000000184 0.000001034 0.000000358 43 1 0.000000177 0.000001401 0.000000732 44 1 0.000000679 0.000000495 0.000000569 45 1 0.000000535 0.000000024 0.000000306 46 1 -0.000000835 0.000000544 -0.000000226 47 1 -0.000000830 0.000001057 0.000000014 48 1 -0.000000719 0.000000995 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000039 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= -1.50D-11 DEPred=-1.02D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00179 0.00252 0.00306 0.00402 0.00508 Eigenvalues --- 0.00795 0.00947 0.01195 0.01415 0.01625 Eigenvalues --- 0.01797 0.01917 0.02041 0.02069 0.02083 Eigenvalues --- 0.02129 0.02140 0.02168 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02301 0.02398 Eigenvalues --- 0.02486 0.02503 0.03119 0.04630 0.04641 Eigenvalues --- 0.04887 0.05103 0.05437 0.05539 0.05581 Eigenvalues --- 0.05766 0.05992 0.06621 0.06723 0.07106 Eigenvalues --- 0.07417 0.08540 0.08569 0.09830 0.12599 Eigenvalues --- 0.14953 0.15576 0.15808 0.15873 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16099 0.16164 0.16849 0.18404 Eigenvalues --- 0.18917 0.19316 0.20730 0.22017 0.22130 Eigenvalues --- 0.22402 0.22934 0.23107 0.23373 0.23868 Eigenvalues --- 0.24040 0.24627 0.24747 0.24866 0.24969 Eigenvalues --- 0.25081 0.25138 0.25806 0.26066 0.26838 Eigenvalues --- 0.27439 0.29238 0.29445 0.29541 0.31130 Eigenvalues --- 0.32384 0.33474 0.34432 0.34483 0.34525 Eigenvalues --- 0.34584 0.34700 0.34816 0.35241 0.35334 Eigenvalues --- 0.35414 0.35455 0.35469 0.35492 0.35560 Eigenvalues --- 0.35689 0.35965 0.35975 0.36365 0.36716 Eigenvalues --- 0.39774 0.40268 0.40956 0.41789 0.42334 Eigenvalues --- 0.42892 0.44080 0.45372 0.45725 0.46546 Eigenvalues --- 0.46756 0.46815 0.47470 0.47544 0.47907 Eigenvalues --- 0.47998 0.48314 0.49188 0.50990 0.51641 Eigenvalues --- 0.52300 0.53636 0.54241 0.56062 0.59262 Eigenvalues --- 0.63256 0.67524 1.25929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.39002629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79278768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.044226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979625 6.699436 2 9 0 -1.992930 10.817309 2.789993 3 9 0 2.391720 9.344655 -0.041142 4 8 0 1.083766 8.428174 4.480966 5 7 0 1.110813 11.214846 5.090532 6 7 0 2.125973 10.941492 5.938236 7 7 0 2.680510 12.652113 4.565134 8 7 0 -0.489385 7.380090 6.492354 9 7 0 3.766333 4.199528 11.972092 10 6 0 3.039761 11.828171 5.583329 11 6 0 1.458932 12.232375 4.281666 12 6 0 -0.109656 10.439086 5.114302 13 6 0 -0.053141 9.196330 4.182763 14 6 0 -1.352560 8.344651 4.379818 15 6 0 -1.369927 7.119550 3.456033 16 6 0 -1.475385 7.895782 5.810372 17 6 0 -2.183651 7.277701 8.054414 18 6 0 -0.864061 7.030357 7.772214 19 6 0 2.981154 4.681582 11.262020 20 6 0 0.123595 6.433525 8.681914 21 6 0 -0.110612 6.362677 10.063658 22 6 0 0.820000 5.786777 10.912807 23 6 0 2.016296 5.273455 10.389815 24 6 0 2.265873 5.345477 9.012166 25 6 0 1.325435 5.920786 8.171878 26 6 0 0.072055 9.645869 2.730911 27 6 0 1.188584 9.284522 1.974889 28 6 0 1.303365 9.709062 0.659848 29 6 0 0.339646 10.492809 0.044267 30 6 0 -0.778893 10.860392 0.785710 31 6 0 -0.891561 10.436081 2.100020 32 1 0 3.997554 11.885232 6.083319 33 1 0 0.800416 12.633039 3.523706 34 1 0 0.898005 7.980140 5.330231 35 1 0 -2.210837 8.979668 4.144134 36 1 0 -2.733844 7.070091 8.960998 37 1 0 -1.020703 6.776021 10.485699 38 1 0 0.630801 5.739454 11.979768 39 1 0 3.190803 4.948448 8.607667 40 1 0 1.513917 5.969649 7.105315 41 1 0 1.961103 8.671646 2.422046 42 1 0 0.462828 10.805694 -0.986435 43 1 0 -1.565319 11.471689 0.356958 44 1 0 -0.941793 11.087794 4.836450 45 1 0 -0.251487 10.115249 6.146724 46 1 0 -0.490344 6.497012 3.635674 47 1 0 -2.265410 6.519782 3.637646 48 1 0 -1.371616 7.427552 2.407640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638880 4.246576 4.795846 0.000000 5 N 5.447146 3.883779 5.610028 2.852690 0.000000 6 N 5.939275 5.185771 6.194633 3.086519 1.350509 7 N 7.633125 5.325286 5.678068 4.516451 2.192197 8 N 2.556047 5.270920 7.405865 2.760247 4.385327 9 N 9.349190 12.699413 13.140764 9.010804 10.179506 10 C 7.219414 5.844018 6.182434 4.074445 2.083232 11 C 6.595977 4.017817 5.281637 3.827847 1.345665 12 C 4.088684 3.015325 5.833803 2.422630 1.446345 13 C 4.036798 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008597 5.879160 2.439854 3.848550 15 C 3.715533 3.808565 5.597438 2.963713 5.059359 16 C 1.737195 4.233894 7.161980 2.932579 4.268814 17 C 1.714619 6.346599 9.525983 4.976860 5.927833 18 C 2.543212 6.359078 8.775228 4.071884 5.348037 19 C 8.188817 11.582914 12.241452 7.976198 9.179814 20 C 3.982842 7.642772 9.471577 4.748528 6.060829 21 C 4.699232 8.734590 10.828704 6.071183 7.054601 22 C 6.073791 9.959866 11.624018 6.958098 7.965387 23 C 6.764640 10.225728 11.203592 6.762867 8.012642 24 C 6.297183 9.316318 9.898063 5.606441 7.152823 25 C 4.981853 7.997010 8.961782 4.468583 6.129260 26 C 5.268034 2.374853 3.627100 2.359879 3.018032 27 C 6.424978 3.624343 2.348518 2.650422 3.665983 28 C 7.595434 4.078148 1.344877 4.036067 4.683526 29 C 7.844185 3.617350 2.352990 4.949821 5.155660 30 C 6.931965 2.343692 3.610253 4.800010 4.714670 31 C 5.611590 1.354404 4.068872 3.688157 3.682273 32 H 8.007323 6.918985 6.822189 4.796764 3.125431 33 H 6.776540 3.411450 5.104298 4.321749 2.136015 34 H 4.098931 4.781197 5.739751 0.978005 3.250549 35 H 2.845899 2.293056 6.231635 3.357381 4.114006 36 H 2.448586 7.257541 10.605828 6.040632 6.851343 37 H 4.423416 8.746492 11.360321 6.573829 7.304407 38 H 6.770045 10.822225 12.672829 7.979125 8.813167 39 H 7.122443 9.754996 9.734837 5.794632 7.480932 40 H 4.926433 7.376977 7.951921 3.621683 5.633288 41 H 6.560959 4.513716 2.589530 2.251255 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125097 43 H 7.374415 2.555528 4.510091 5.769582 5.443746 44 H 4.150512 2.316472 6.159687 3.361969 2.072170 45 H 3.497448 3.846187 6.772743 2.721006 2.044631 46 H 4.208453 4.651657 5.471229 2.630918 5.190209 47 H 3.463494 4.388792 6.572842 3.945901 5.962666 48 H 4.611367 3.467374 4.882060 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453170 6.446443 0.000000 9 N 9.195232 11.291069 7.632473 0.000000 10 C 1.321805 1.358184 5.750358 9.976994 0.000000 11 C 2.203530 1.322417 5.676948 11.357525 2.087278 12 C 2.435018 3.603345 3.376489 10.049112 3.473956 13 C 3.297850 4.422837 2.970395 10.011497 4.295837 14 C 4.612206 5.903746 2.477550 10.051256 5.733745 15 C 5.743684 6.945891 3.172141 10.364891 6.792780 16 C 4.718313 6.437761 1.305080 8.894082 5.991809 17 C 6.039406 8.044839 2.306741 7.760520 7.355071 18 C 5.253642 7.379260 1.378673 6.862443 6.561255 19 C 8.261991 10.414799 6.486626 1.163221 9.128237 20 C 5.644382 7.883941 2.462906 5.393103 6.870768 21 C 6.556444 8.808015 3.732668 4.832395 7.737559 22 C 7.281690 9.533483 4.877862 3.510317 8.356382 23 C 7.207998 9.424048 5.089848 2.592209 8.192319 24 C 6.386236 8.563583 4.252123 3.510804 7.374358 25 C 5.553153 7.756004 2.871227 4.833460 6.673582 26 C 4.022953 4.382455 4.426897 11.345032 4.658971 27 C 4.396859 4.502874 5.181691 11.508519 4.787259 28 C 5.482422 5.080288 6.531170 12.821390 5.634391 29 C 6.175043 5.529962 7.207922 13.914762 6.305159 30 C 5.915518 5.427870 6.690448 13.789900 6.207726 31 C 4.908447 4.873117 5.365950 12.571729 5.433843 32 H 2.101074 2.151185 6.371518 9.685100 1.081949 33 H 3.232396 2.149346 6.170083 12.300244 3.147146 34 H 3.263002 5.058659 1.906682 8.163005 4.411182 35 H 5.086794 6.131017 3.322074 10.947750 6.144431 36 H 6.909607 8.932963 3.350807 7.717456 8.208684 37 H 6.923304 9.125816 4.073574 5.635902 8.126796 38 H 8.111526 10.342290 5.835942 3.493278 9.153688 39 H 6.646525 8.714868 4.891954 3.494492 7.516649 40 H 5.143531 7.243534 2.525527 5.647320 6.242349 41 H 4.188434 4.577607 4.923455 10.698696 4.595744 42 H 7.122890 6.256779 8.280926 14.915696 7.130767 43 H 6.712482 6.093374 7.452644 14.704496 6.974869 44 H 3.262901 3.954969 4.085799 10.978709 4.118101 45 H 2.525562 4.187328 2.767156 9.223533 3.752843 46 H 5.648036 6.985949 2.990057 9.638132 6.684030 47 H 6.642927 7.932707 3.470411 10.546492 7.753033 48 H 6.086544 6.954893 4.179171 11.326845 6.993619 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543803 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214626 4.789579 4.817665 3.915578 4.672501 18 C 6.681407 4.387830 4.270034 3.670743 4.346640 19 C 10.395046 8.971978 8.927810 8.919858 9.263317 20 C 7.400808 5.369057 5.282678 4.933504 5.478236 21 C 8.387386 6.411960 6.528232 6.146275 6.769006 22 C 9.269627 7.492055 7.594796 7.344568 7.885147 23 C 9.276136 7.683388 7.628828 7.543308 7.934224 24 C 8.393935 6.839688 6.597729 6.598996 6.872917 25 C 7.415371 5.641214 5.342537 5.237031 5.562482 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622768 3.664269 28 C 4.416885 4.729876 3.809715 4.770087 4.655182 29 C 4.715341 5.090188 4.354571 5.125929 5.093296 30 C 4.371716 4.400237 3.851725 4.424439 4.633989 31 C 3.675741 3.114046 2.564712 3.127950 3.614828 32 H 3.132262 4.460886 5.220195 6.637873 7.643574 33 H 1.081054 2.858611 3.601927 4.874269 5.925667 34 H 4.415385 2.666162 1.923663 2.470059 3.065412 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131709 5.747483 5.876955 4.951734 5.671628 37 H 8.626146 6.565056 6.820636 6.312885 7.046714 38 H 10.104682 8.352810 8.556346 8.275265 8.863501 39 H 8.646921 7.296830 6.938836 7.074676 7.214796 40 H 6.870062 5.155190 4.626927 4.613638 4.791252 41 H 4.048352 3.828855 2.726279 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176490 6.056581 43 H 5.012791 5.081097 4.701141 5.099709 5.346360 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091910 4.227435 2.788686 2.170469 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883052 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722653 3.028501 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545498 4.944598 3.764677 2.452393 2.425339 25 C 4.161960 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756036 10.290132 6.762857 27 C 4.871987 7.236015 6.550083 10.519086 7.365226 28 C 6.126772 8.529385 7.903098 11.853126 8.744972 29 C 6.579275 8.992575 8.553283 12.906817 9.546382 30 C 5.875478 8.224541 7.967915 12.730622 9.097344 31 C 4.534389 6.862919 6.616154 11.491494 7.769962 32 H 6.778147 7.957503 7.075131 8.929983 7.175051 33 H 5.731467 7.623097 7.225673 11.307643 8.093155 34 H 2.422939 4.172672 3.157569 7.099727 3.771671 35 H 2.119445 4.264706 4.333195 9.802786 5.702969 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829004 2.741401 2.729876 4.583035 2.163415 38 H 6.866383 5.069098 4.648070 2.675522 3.408055 39 H 6.187483 5.883559 4.634032 2.675960 3.408626 40 H 3.784547 4.035319 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629524 13.923770 10.616398 43 H 6.521881 8.787645 8.671979 13.627045 9.876255 44 H 3.379672 5.139485 5.008747 9.885192 6.130649 45 H 2.556774 3.927368 3.540342 8.132710 4.485863 46 H 2.766980 4.796042 4.187491 8.573695 5.083845 47 H 2.690401 4.482071 4.395352 9.435916 5.582063 48 H 3.436364 5.706831 5.403151 10.241436 6.526122 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036285 9.077193 9.030885 7.922144 6.712029 27 C 8.697888 9.605021 9.358672 8.136331 7.052384 28 C 10.081134 10.988227 10.717049 9.472514 8.413211 29 C 10.846608 11.853381 11.708253 10.518013 9.377273 30 C 10.332297 11.439236 11.457128 10.361441 9.131450 31 C 8.978976 10.109929 10.189653 9.146660 7.884822 32 H 7.951021 8.403092 8.135533 7.371924 6.861263 33 H 9.105952 10.073256 10.138308 9.240093 8.181411 34 H 5.102824 5.998506 5.846033 4.729604 3.535335 35 H 6.804435 8.074370 8.403166 7.546258 6.171280 36 H 2.932173 4.252794 5.275723 5.289053 4.292011 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247277 9.039779 8.662338 7.388232 6.405613 42 H 11.923664 12.919328 12.745116 11.534165 10.415427 43 H 11.065179 12.224317 12.324946 11.274801 10.012091 44 H 7.095159 8.253896 8.567186 7.791016 6.554645 45 H 5.426234 6.526814 6.825660 6.107257 4.917464 46 H 6.440591 7.428195 7.307445 6.150563 4.919983 47 H 6.779488 7.936310 8.091855 7.127200 5.814828 48 H 7.831903 8.934942 8.934943 7.822156 6.539944 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626982 5.615443 6.434937 7.196477 7.206206 33 H 3.175250 3.709727 4.123624 4.110887 3.623964 34 H 3.195827 3.611671 4.996596 5.879344 5.635647 35 H 2.766337 4.044085 5.002188 5.059987 4.106897 36 H 7.302170 8.312332 9.600642 10.033416 9.220822 37 H 8.340676 9.143708 10.514341 11.166404 10.527599 38 H 10.055527 10.629028 12.014605 12.850500 12.390245 39 H 8.144238 8.173381 9.454824 10.592490 10.577929 40 H 5.893129 6.116820 7.454635 8.467366 8.313468 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997352 4.938182 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324183 3.653384 4.731829 5.436312 5.219640 47 H 4.007285 4.726375 5.636927 5.956814 5.402238 48 H 2.666388 3.192214 3.926269 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470715 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434913 5.042231 4.992246 0.000000 35 H 2.835495 7.123683 4.774903 3.474302 0.000000 36 H 7.861101 8.762326 8.544093 5.215456 5.207898 37 H 9.150537 8.406420 9.278495 5.631180 6.818205 38 H 11.044696 9.158260 10.911245 7.021995 8.942653 39 H 9.440830 7.425776 9.519114 5.018930 8.084032 40 H 7.126592 6.496696 7.598537 2.751789 5.630506 41 H 3.369662 5.280075 4.272409 3.172681 4.523886 42 H 3.390750 7.977538 4.877963 6.933499 6.066761 43 H 2.136516 7.994235 4.119919 6.556854 4.579254 44 H 2.813415 5.156330 2.673269 3.645022 2.556163 45 H 4.109554 4.603392 3.784969 2.558649 3.023071 46 H 4.246819 7.427322 6.271317 2.645506 3.063039 47 H 4.425963 8.601982 6.839896 3.873588 2.512080 48 H 3.062079 7.887301 5.749819 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312151 0.000000 38 H 4.712155 2.456457 0.000000 39 H 6.302988 4.960223 4.307014 0.000000 40 H 4.764243 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803810 10.085510 7.323679 5.425290 42 H 11.096164 12.249448 13.921832 11.567020 9.485174 43 H 9.734939 11.177536 13.144245 11.543291 9.235500 44 H 6.030364 7.107153 9.061169 8.306141 6.113400 45 H 4.832725 5.528910 7.345095 6.678431 4.606685 46 H 5.806960 6.876188 8.453092 6.377272 4.041483 47 H 5.372183 6.964968 8.864985 7.545890 5.158555 48 H 6.702981 8.111885 9.923961 8.087147 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996543 4.538944 0.000000 45 H 4.566484 7.202007 6.089949 1.771773 0.000000 46 H 3.494499 6.390397 6.054170 4.766650 4.410676 47 H 4.896082 6.869822 5.981173 4.904674 4.824805 48 H 3.557386 5.128037 4.538487 4.413756 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1605785364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000049 0.000004 0.000001 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000047 0.000000694 0.000000348 2 9 0.000000319 0.000001131 0.000000644 3 9 -0.000000464 0.000000302 -0.000000152 4 8 -0.000000080 -0.000000021 -0.000000319 5 7 0.000000585 -0.000000133 0.000000218 6 7 0.000001044 -0.000000683 0.000000444 7 7 0.000000933 -0.000000733 0.000000406 8 7 -0.000000190 0.000000107 -0.000000133 9 7 -0.000000361 -0.000002101 -0.000001124 10 6 0.000000942 -0.000000734 0.000000059 11 6 0.000001076 0.000000135 0.000000465 12 6 0.000000467 0.000000063 0.000000272 13 6 0.000000060 0.000000412 0.000000184 14 6 -0.000000253 0.000000564 0.000000246 15 6 -0.000000660 0.000000856 0.000000065 16 6 -0.000000269 0.000000538 -0.000000033 17 6 -0.000000030 0.000000345 -0.000000020 18 6 -0.000000112 -0.000000156 0.000000262 19 6 -0.000000446 -0.000001674 -0.000001078 20 6 -0.000000150 -0.000000478 -0.000000278 21 6 -0.000000060 -0.000000606 -0.000000483 22 6 -0.000000030 -0.000001039 -0.000000526 23 6 -0.000000279 -0.000001320 -0.000000662 24 6 -0.000000502 -0.000001154 -0.000000843 25 6 -0.000000474 -0.000000723 -0.000000504 26 6 -0.000000029 0.000000545 0.000000268 27 6 -0.000000160 0.000000278 -0.000000022 28 6 -0.000000360 0.000000556 0.000000061 29 6 -0.000000123 0.000000910 0.000000361 30 6 0.000000105 0.000001075 0.000000567 31 6 0.000000021 0.000000999 0.000000362 32 1 0.000001028 -0.000001212 0.000000048 33 1 0.000000923 0.000000173 0.000000658 34 1 -0.000000175 -0.000000231 0.000000006 35 1 -0.000000028 0.000000980 0.000000422 36 1 0.000000073 0.000000296 0.000000159 37 1 0.000000188 -0.000000418 -0.000000107 38 1 0.000000058 -0.000001139 -0.000000480 39 1 -0.000000630 -0.000001373 -0.000000955 40 1 -0.000000536 -0.000000645 -0.000000584 41 1 -0.000000352 -0.000000001 -0.000000166 42 1 -0.000000174 0.000001022 0.000000381 43 1 0.000000203 0.000001396 0.000000751 44 1 0.000000654 0.000000466 0.000000603 45 1 0.000000567 0.000000105 0.000000411 46 1 -0.000000825 0.000000550 -0.000000231 47 1 -0.000000819 0.000001054 -0.000000001 48 1 -0.000000722 0.000001022 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000621 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 0.000000057 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= 5.41D-11 DEPred=-1.04D-11 R=-5.18D+00 Trust test=-5.18D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00182 0.00270 0.00303 0.00401 0.00491 Eigenvalues --- 0.00804 0.00944 0.01214 0.01411 0.01626 Eigenvalues --- 0.01798 0.01921 0.02045 0.02069 0.02077 Eigenvalues --- 0.02129 0.02141 0.02168 0.02176 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02301 0.02398 Eigenvalues --- 0.02485 0.02510 0.03122 0.04624 0.04633 Eigenvalues --- 0.04906 0.05109 0.05434 0.05540 0.05582 Eigenvalues --- 0.05756 0.06008 0.06596 0.06725 0.07103 Eigenvalues --- 0.07411 0.08527 0.08567 0.09839 0.12595 Eigenvalues --- 0.14957 0.15555 0.15816 0.15866 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16100 0.16162 0.16857 0.18442 Eigenvalues --- 0.18848 0.19310 0.20690 0.22017 0.22120 Eigenvalues --- 0.22436 0.22934 0.23099 0.23368 0.23854 Eigenvalues --- 0.24026 0.24656 0.24739 0.24873 0.24970 Eigenvalues --- 0.25081 0.25139 0.25807 0.26071 0.26829 Eigenvalues --- 0.27442 0.29219 0.29443 0.29551 0.31117 Eigenvalues --- 0.32365 0.33468 0.34434 0.34483 0.34527 Eigenvalues --- 0.34593 0.34698 0.34817 0.35241 0.35332 Eigenvalues --- 0.35414 0.35454 0.35469 0.35492 0.35559 Eigenvalues --- 0.35692 0.35965 0.35969 0.36376 0.36716 Eigenvalues --- 0.39767 0.40272 0.40920 0.41797 0.42334 Eigenvalues --- 0.42864 0.44129 0.45365 0.45757 0.46556 Eigenvalues --- 0.46729 0.46816 0.47472 0.47535 0.47910 Eigenvalues --- 0.48004 0.48334 0.49130 0.50969 0.51635 Eigenvalues --- 0.52366 0.53647 0.54233 0.56055 0.59248 Eigenvalues --- 0.63173 0.67530 1.25906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.86043843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81933759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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0.00000 3.13960 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01521 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.414028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979586 6.699417 2 9 0 -1.992925 10.817317 2.790005 3 9 0 2.391724 9.344674 -0.041139 4 8 0 1.083764 8.428156 4.480957 5 7 0 1.110813 11.214831 5.090541 6 7 0 2.125988 10.941462 5.938222 7 7 0 2.680495 12.652116 4.565148 8 7 0 -0.489388 7.380078 6.492344 9 7 0 3.766342 4.199576 11.972107 10 6 0 3.039767 11.828152 5.583319 11 6 0 1.458913 12.232380 4.281693 12 6 0 -0.109653 10.439065 5.114313 13 6 0 -0.053141 9.196318 4.182762 14 6 0 -1.352562 8.344640 4.379808 15 6 0 -1.369930 7.119545 3.456015 16 6 0 -1.475391 7.895762 5.810360 17 6 0 -2.183660 7.277670 8.054398 18 6 0 -0.864066 7.030341 7.772204 19 6 0 2.981160 4.681619 11.262031 20 6 0 0.123593 6.433523 8.681908 21 6 0 -0.110592 6.362733 10.063659 22 6 0 0.820023 5.786845 10.912813 23 6 0 2.016298 5.273478 10.389820 24 6 0 2.265853 5.345442 9.012164 25 6 0 1.325413 5.920740 8.171871 26 6 0 0.072057 9.645871 2.730915 27 6 0 1.188585 9.284526 1.974890 28 6 0 1.303370 9.709079 0.659853 29 6 0 0.339654 10.492836 0.044279 30 6 0 -0.778884 10.860416 0.785724 31 6 0 -0.891556 10.436091 2.100030 32 1 0 3.997569 11.885205 6.083292 33 1 0 0.800382 12.633059 3.523754 34 1 0 0.898004 7.980121 5.330223 35 1 0 -2.210838 8.979660 4.144128 36 1 0 -2.733854 7.070049 8.960979 37 1 0 -1.020666 6.776116 10.485699 38 1 0 0.630842 5.739569 11.979781 39 1 0 3.190768 4.948379 8.607664 40 1 0 1.513878 5.969560 7.105302 41 1 0 1.961101 8.671644 2.422042 42 1 0 0.462838 10.805731 -0.986419 43 1 0 -1.565308 11.471720 0.356977 44 1 0 -0.941794 11.087773 4.836472 45 1 0 -0.251477 10.115219 6.146733 46 1 0 -0.490348 6.497005 3.635653 47 1 0 -2.265414 6.519778 3.637622 48 1 0 -1.371616 7.427556 2.407624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638884 4.246578 4.795844 0.000000 5 N 5.447159 3.883770 5.610023 2.852696 0.000000 6 N 5.939301 5.185762 6.194602 3.086512 1.350509 7 N 7.633138 5.325267 5.678067 4.516466 2.192197 8 N 2.556047 5.270916 7.405866 2.760246 4.385319 9 N 9.349188 12.699396 13.140765 9.010796 10.179469 10 C 7.219436 5.844003 6.182406 4.074447 2.083232 11 C 6.595983 4.017801 5.281653 3.827866 1.345665 12 C 4.088693 3.015327 5.833803 2.422630 1.446345 13 C 4.036803 2.886204 4.882695 1.404117 2.500648 14 C 2.848752 3.008600 5.879160 2.439855 3.848552 15 C 3.715527 3.808570 5.597438 2.963711 5.059360 16 C 1.737195 4.233896 7.161980 2.932581 4.268818 17 C 1.714619 6.346599 9.525983 4.976862 5.927836 18 C 2.543211 6.359073 8.775228 4.071883 5.348029 19 C 8.188816 11.582899 12.241453 7.976191 9.179779 20 C 3.982842 7.642763 9.471577 4.748525 6.060811 21 C 4.699233 8.734560 10.828688 6.071163 7.054543 22 C 6.073791 9.959836 11.624004 6.958079 7.965327 23 C 6.764638 10.225713 11.203593 6.762860 8.012611 24 C 6.297180 9.316323 9.898080 5.606451 7.152829 25 C 4.981850 7.997019 8.961801 4.468599 6.129278 26 C 5.268037 2.374853 3.627100 2.359879 3.018026 27 C 6.424980 3.624343 2.348518 2.650420 3.665979 28 C 7.595436 4.078148 1.344878 4.036065 4.683520 29 C 7.844187 3.617350 2.352990 4.949820 5.155650 30 C 6.931969 2.343692 3.610253 4.800009 4.714659 31 C 5.611594 1.354404 4.068872 3.688157 3.682264 32 H 8.007351 6.918970 6.822147 4.796761 3.125431 33 H 6.776537 3.411432 5.104341 4.321776 2.136015 34 H 4.098938 4.781199 5.739750 0.978006 3.250551 35 H 2.845901 2.293059 6.231634 3.357381 4.114006 36 H 2.448587 7.257542 10.605829 6.040634 6.851348 37 H 4.423417 8.746445 11.360291 6.573795 7.304322 38 H 6.770047 10.822184 12.672805 7.979097 8.813086 39 H 7.122440 9.755013 9.734869 5.794655 7.480962 40 H 4.926428 7.377005 7.951958 3.621724 5.633346 41 H 6.560960 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125086 43 H 7.374419 2.555528 4.510091 5.769581 5.443734 44 H 4.150511 2.316474 6.159693 3.361969 2.072169 45 H 3.497465 3.846194 6.772740 2.721003 2.044632 46 H 4.208447 4.651661 5.471230 2.630914 5.190211 47 H 3.463486 4.388798 6.572842 3.945899 5.962667 48 H 4.611362 3.467380 4.882060 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446443 0.000000 9 N 9.195192 11.291038 7.632472 0.000000 10 C 1.321805 1.358184 5.750359 9.976959 0.000000 11 C 2.203530 1.322417 5.676944 11.357492 2.087278 12 C 2.435019 3.603345 3.376473 10.049075 3.473956 13 C 3.297843 4.422841 2.970389 10.011483 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743678 6.945894 3.172149 10.364909 6.792777 16 C 4.718323 6.437767 1.305080 8.894081 5.991819 17 C 6.039424 8.044845 2.306741 7.760518 7.355087 18 C 5.253644 7.379259 1.378673 6.862441 6.561259 19 C 8.261954 10.414771 6.486625 1.163221 9.128206 20 C 5.644370 7.883930 2.462906 5.393101 6.870761 21 C 6.556392 8.807957 3.732662 4.832395 7.737507 22 C 7.281633 9.533422 4.877858 3.510316 8.356325 23 C 7.207967 9.424025 5.089847 2.592209 8.192295 24 C 6.386244 8.563606 4.252128 3.510803 7.374378 25 C 5.553175 7.756037 2.871233 4.833460 6.673614 26 C 4.022935 4.382450 4.426894 11.345021 4.658955 27 C 4.396835 4.502876 5.181690 11.508514 4.787239 28 C 5.482394 5.080282 6.531170 12.821386 5.634364 29 C 6.175016 5.529945 7.207921 13.914755 6.305128 30 C 5.915495 5.427849 6.690446 13.789889 6.207699 31 C 4.908431 4.873102 5.365946 12.571716 5.433823 32 H 2.101074 2.151185 6.371521 9.685066 1.081949 33 H 3.232397 2.149346 6.170076 12.300212 3.147146 34 H 3.262997 5.058671 1.906682 8.162996 4.411184 35 H 5.086797 6.131013 3.322073 10.947746 6.144430 36 H 6.909629 8.932971 3.350806 7.717451 8.208705 37 H 6.923228 9.125726 4.073562 5.635904 8.126716 38 H 8.111447 10.342202 5.835935 3.493278 9.153605 39 H 6.646557 8.714922 4.891962 3.494491 7.516698 40 H 5.143594 7.243613 2.525541 5.647320 6.242425 41 H 4.188410 4.577618 4.923455 10.698693 4.595730 42 H 7.122861 6.256760 8.280926 14.915691 7.130734 43 H 6.712461 6.093347 7.452641 14.704483 6.974841 44 H 3.262904 3.954966 4.085778 10.978665 4.118102 45 H 2.525568 4.187327 2.767137 9.223486 3.752847 46 H 5.648028 6.985956 2.990067 9.638156 6.684028 47 H 6.642926 7.932710 3.470421 10.546519 7.753033 48 H 6.086533 6.954893 4.179177 11.326862 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901286 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915579 4.672503 18 C 6.681400 4.387815 4.270029 3.670743 4.346647 19 C 10.395015 8.971942 8.927796 8.919857 9.263334 20 C 7.400792 5.369033 5.282669 4.933504 5.478248 21 C 8.387325 6.411904 6.528204 6.146267 6.769022 22 C 9.269566 7.491999 7.594769 7.344562 7.885165 23 C 9.276109 7.683354 7.628815 7.543308 7.934240 24 C 8.393951 6.839683 6.597735 6.599002 6.872929 25 C 7.415396 5.641218 5.342548 5.237039 5.562491 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752900 3.588085 2.534632 3.622768 3.664269 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715340 5.090188 4.354571 5.125930 5.093300 30 C 4.371707 4.400237 3.851725 4.424441 4.633994 31 C 3.675733 3.114046 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220189 6.637873 7.643568 33 H 1.081054 2.858610 3.601941 4.874273 5.925679 34 H 4.415398 2.666158 1.923663 2.470063 3.065415 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131708 5.747482 5.876956 4.951735 5.671629 37 H 8.626054 6.564977 6.820594 6.312869 7.046729 38 H 10.104595 8.352739 8.556310 8.275256 8.863521 39 H 8.646966 7.296843 6.938854 7.074687 7.214806 40 H 6.870131 5.155227 4.626960 4.613653 4.791254 41 H 4.048375 3.828854 2.726278 3.862661 3.817575 42 H 5.548018 6.138495 5.438463 6.176491 6.056585 43 H 5.012775 5.081097 4.701141 5.099712 5.346366 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177361 2.733013 4.179111 46 H 6.091921 4.227434 2.788686 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717684 1.403242 22 C 5.979254 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206787 4.270244 1.428988 2.800893 24 C 5.545502 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756033 10.290122 6.762852 27 C 4.871987 7.236015 6.550081 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992575 8.553282 12.906811 9.546379 30 C 5.875479 8.224541 7.967912 12.730611 9.097339 31 C 4.534389 6.862919 6.616150 11.491481 7.769955 32 H 6.778159 7.957527 7.075141 8.929953 7.175049 33 H 5.731465 7.623086 7.225660 11.307613 8.093136 34 H 2.422943 4.172676 3.157569 7.099718 3.771667 35 H 2.119445 4.264706 4.333194 9.802782 5.702967 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828993 2.741412 2.729874 4.583036 2.163414 38 H 6.866377 5.069103 4.648069 2.675522 3.408054 39 H 6.187489 5.883552 4.634031 2.675959 3.408626 40 H 3.784555 4.035309 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752242 6.897213 42 H 7.643354 10.059202 9.629523 13.923765 10.616395 43 H 6.521882 8.787644 8.671976 13.627033 9.876249 44 H 3.379663 5.139471 5.008724 9.885150 6.130618 45 H 2.556776 3.927366 3.540324 8.132664 4.485831 46 H 2.766980 4.796045 4.187500 8.573717 5.083861 47 H 2.690401 4.482075 4.395363 9.435941 5.582080 48 H 3.436364 5.706832 5.403157 10.241453 6.526132 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077169 9.030876 7.922153 6.712042 27 C 8.697868 9.605003 9.358667 8.136345 7.052400 28 C 10.081115 10.988209 10.717046 9.472528 8.413228 29 C 10.846587 11.853360 11.708247 10.518026 9.377288 30 C 10.332271 11.439211 11.457119 10.361451 9.131463 31 C 8.978949 10.109903 10.189642 9.146668 7.884834 32 H 7.950975 8.403039 8.135511 7.371948 6.861299 33 H 9.105889 10.073193 10.138281 9.240108 8.181435 34 H 5.102805 5.998488 5.846026 4.729612 3.535349 35 H 6.804424 8.074360 8.403162 7.546262 6.171286 36 H 2.932184 4.252800 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039763 8.662336 7.388247 6.405631 42 H 11.923643 12.919308 12.745112 11.534179 10.415443 43 H 11.065153 12.224290 12.324936 11.274809 10.012103 44 H 7.095095 8.253833 8.567147 7.791005 6.554643 45 H 5.426169 6.526749 6.825617 6.107243 4.917461 46 H 6.440613 7.428220 7.307466 6.150578 4.919994 47 H 6.779518 7.936342 8.091879 7.127212 5.814834 48 H 7.831915 8.934957 8.934958 7.822169 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626961 5.615415 6.434899 7.196438 7.206173 33 H 3.175271 3.709764 4.123661 4.110909 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635648 35 H 2.766336 4.044083 5.002187 5.059987 4.106898 36 H 7.302171 8.312333 9.600643 10.033418 9.220823 37 H 8.340636 9.143674 10.514307 11.166366 10.527558 38 H 10.055493 10.628999 12.014577 12.850468 12.390210 39 H 8.144260 8.173408 9.454853 10.592517 10.577952 40 H 5.893163 6.116857 7.454672 8.467401 8.313501 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653385 4.731831 5.436316 5.219645 47 H 4.007286 4.726375 5.636929 5.956818 5.402243 48 H 2.666389 3.192213 3.926270 4.231995 3.842710 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042231 4.992263 0.000000 35 H 2.835495 7.123683 4.774896 3.474306 0.000000 36 H 7.861102 8.762355 8.544081 5.215460 5.207899 37 H 9.150493 8.406346 9.278398 5.631150 6.818184 38 H 11.044659 9.158180 10.911156 7.021970 8.942639 39 H 9.440851 7.425829 9.519159 5.018949 8.084042 40 H 7.126624 6.496775 7.598604 2.751829 5.630521 41 H 3.369662 5.280050 4.272452 3.172680 4.523885 42 H 3.390750 7.977494 4.877984 6.933499 6.066761 43 H 2.136516 7.994201 4.119912 6.556855 4.579256 44 H 2.813420 5.156332 2.673259 3.645017 2.556160 45 H 4.109558 4.603397 3.784963 2.558641 3.023081 46 H 4.246823 7.427316 6.271336 2.645509 3.063039 47 H 4.425967 8.601980 6.839903 3.873592 2.512080 48 H 3.062084 7.887288 5.749834 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803779 10.085485 7.323708 5.425329 42 H 11.096166 12.249411 13.921801 11.567048 9.485209 43 H 9.734940 11.177492 13.144207 11.543313 9.235531 44 H 6.030352 7.107065 9.061088 8.306149 6.113429 45 H 4.832726 5.528823 7.345015 6.678434 4.606715 46 H 5.806961 6.876210 8.453120 6.377284 4.041483 47 H 5.372185 6.965003 8.865023 7.545896 5.158546 48 H 6.702982 8.111895 9.923977 8.087160 5.702632 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996550 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494497 6.390402 6.054175 4.766647 4.410675 47 H 4.896079 6.869826 5.981179 4.904671 4.824809 48 H 3.557382 5.128042 4.538494 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1611405484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000065 -0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000023 0.000000765 0.000000393 2 9 0.000000356 0.000001087 0.000000707 3 9 -0.000000461 0.000000307 -0.000000153 4 8 -0.000000155 -0.000000134 -0.000000074 5 7 0.000000811 -0.000000115 0.000000368 6 7 0.000000656 -0.000000548 0.000000126 7 7 0.000001165 -0.000000460 0.000000294 8 7 -0.000000194 0.000000071 -0.000000132 9 7 -0.000000442 -0.000002077 -0.000001198 10 6 0.000000956 -0.000000888 0.000000253 11 6 0.000000796 -0.000000264 0.000000490 12 6 0.000000563 0.000000195 0.000000378 13 6 0.000000013 0.000000366 0.000000153 14 6 -0.000000159 0.000000594 0.000000163 15 6 -0.000000682 0.000000857 -0.000000040 16 6 -0.000000076 0.000000487 0.000000241 17 6 -0.000000051 0.000000347 0.000000160 18 6 -0.000000139 -0.000000023 -0.000000174 19 6 -0.000000344 -0.000001708 -0.000000963 20 6 -0.000000191 -0.000000459 -0.000000406 21 6 -0.000000013 -0.000000646 -0.000000204 22 6 -0.000000087 -0.000001067 -0.000000533 23 6 -0.000000273 -0.000001339 -0.000000771 24 6 -0.000000452 -0.000001128 -0.000000711 25 6 -0.000000365 -0.000000727 -0.000000586 26 6 -0.000000022 0.000000506 0.000000165 27 6 -0.000000274 0.000000349 0.000000051 28 6 -0.000000307 0.000000511 0.000000103 29 6 -0.000000108 0.000000873 0.000000279 30 6 0.000000046 0.000001101 0.000000557 31 6 0.000000134 0.000000881 0.000000551 32 1 0.000001085 -0.000001146 0.000000102 33 1 0.000000972 0.000000209 0.000000614 34 1 -0.000000214 -0.000000081 -0.000000184 35 1 -0.000000039 0.000000979 0.000000394 36 1 -0.000000009 0.000000304 0.000000165 37 1 0.000000118 -0.000000468 -0.000000102 38 1 0.000000026 -0.000001184 -0.000000518 39 1 -0.000000633 -0.000001339 -0.000000977 40 1 -0.000000513 -0.000000611 -0.000000573 41 1 -0.000000376 0.000000059 -0.000000198 42 1 -0.000000184 0.000001038 0.000000348 43 1 0.000000177 0.000001407 0.000000723 44 1 0.000000692 0.000000493 0.000000590 45 1 0.000000543 0.000000037 0.000000309 46 1 -0.000000831 0.000000549 -0.000000226 47 1 -0.000000821 0.000001056 0.000000007 48 1 -0.000000716 0.000000984 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000616 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 0.000000041 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= -2.09D-11 DEPred=-2.41D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00184 0.00255 0.00307 0.00401 0.00510 Eigenvalues --- 0.00797 0.00944 0.01190 0.01421 0.01624 Eigenvalues --- 0.01797 0.01919 0.02042 0.02069 0.02083 Eigenvalues --- 0.02129 0.02140 0.02168 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02302 0.02398 Eigenvalues --- 0.02486 0.02508 0.03117 0.04630 0.04642 Eigenvalues --- 0.04881 0.05103 0.05439 0.05539 0.05580 Eigenvalues --- 0.05762 0.05991 0.06617 0.06726 0.07106 Eigenvalues --- 0.07412 0.08538 0.08568 0.09832 0.12596 Eigenvalues --- 0.14943 0.15572 0.15803 0.15867 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16021 0.16100 0.16168 0.16855 0.18393 Eigenvalues --- 0.18910 0.19319 0.20702 0.22014 0.22109 Eigenvalues --- 0.22382 0.22933 0.23112 0.23369 0.23852 Eigenvalues --- 0.24031 0.24632 0.24742 0.24866 0.24971 Eigenvalues --- 0.25082 0.25140 0.25808 0.26072 0.26795 Eigenvalues --- 0.27438 0.29251 0.29448 0.29536 0.31143 Eigenvalues --- 0.32399 0.33481 0.34432 0.34482 0.34525 Eigenvalues --- 0.34584 0.34698 0.34817 0.35256 0.35335 Eigenvalues --- 0.35414 0.35454 0.35469 0.35491 0.35569 Eigenvalues --- 0.35691 0.35963 0.35976 0.36363 0.36722 Eigenvalues --- 0.39776 0.40265 0.40921 0.41793 0.42333 Eigenvalues --- 0.42882 0.44070 0.45370 0.45735 0.46559 Eigenvalues --- 0.46756 0.46816 0.47467 0.47553 0.47912 Eigenvalues --- 0.48000 0.48312 0.49157 0.50924 0.51608 Eigenvalues --- 0.52330 0.53640 0.54222 0.56068 0.59270 Eigenvalues --- 0.63242 0.67511 1.25906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.77938786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83811891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 -0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 -0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00001 0.00001 1.28254 D6 -0.82019 -0.00000 0.00000 0.00001 0.00001 -0.82018 D7 -2.91945 0.00000 0.00000 0.00001 0.00001 -2.91944 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000031 0.000004 NO Predicted change in Energy=-1.769728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979613 6.699431 2 9 0 -1.992928 10.817314 2.789998 3 9 0 2.391716 9.344656 -0.041144 4 8 0 1.083765 8.428170 4.480963 5 7 0 1.110816 11.214842 5.090533 6 7 0 2.125977 10.941485 5.938235 7 7 0 2.680513 12.652108 4.565134 8 7 0 -0.489386 7.380090 6.492353 9 7 0 3.766336 4.199544 11.972098 10 6 0 3.039766 11.828163 5.583327 11 6 0 1.458933 12.232372 4.281669 12 6 0 -0.109653 10.439082 5.114304 13 6 0 -0.053141 9.196328 4.182762 14 6 0 -1.352561 8.344650 4.379816 15 6 0 -1.369930 7.119550 3.456029 16 6 0 -1.475387 7.895779 5.810370 17 6 0 -2.183655 7.277690 8.054409 18 6 0 -0.864063 7.030353 7.772212 19 6 0 2.981157 4.681595 11.262024 20 6 0 0.123594 6.433525 8.681913 21 6 0 -0.110613 6.362681 10.063657 22 6 0 0.820000 5.786784 10.912807 23 6 0 2.016297 5.273463 10.389817 24 6 0 2.265874 5.345481 9.012168 25 6 0 1.325434 5.920786 8.171879 26 6 0 0.072055 9.645870 2.730912 27 6 0 1.188582 9.284521 1.974888 28 6 0 1.303363 9.709064 0.659848 29 6 0 0.339645 10.492815 0.044269 30 6 0 -0.778892 10.860399 0.785714 31 6 0 -0.891560 10.436085 2.100023 32 1 0 3.997561 11.885222 6.083314 33 1 0 0.800416 12.633039 3.523712 34 1 0 0.898004 7.980136 5.330229 35 1 0 -2.210837 8.979668 4.144134 36 1 0 -2.733849 7.070075 8.960991 37 1 0 -1.020704 6.776025 10.485697 38 1 0 0.630802 5.739465 11.979769 39 1 0 3.190804 4.948452 8.607670 40 1 0 1.513917 5.969646 7.105315 41 1 0 1.961100 8.671643 2.422043 42 1 0 0.462827 10.805702 -0.986432 43 1 0 -1.565317 11.471699 0.356964 44 1 0 -0.941790 11.087791 4.836456 45 1 0 -0.251483 10.115243 6.146726 46 1 0 -0.490347 6.497012 3.635670 47 1 0 -2.265413 6.519784 3.637642 48 1 0 -1.371618 7.427554 2.407637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246576 4.795846 0.000000 5 N 5.447153 3.883776 5.610028 2.852691 0.000000 6 N 5.939284 5.185768 6.194631 3.086518 1.350509 7 N 7.633133 5.325282 5.678067 4.516452 2.192197 8 N 2.556047 5.270918 7.405866 2.760247 4.385324 9 N 9.349189 12.699408 13.140766 9.010802 10.179495 10 C 7.219422 5.844015 6.182431 4.074444 2.083232 11 C 6.595984 4.017813 5.281638 3.827848 1.345665 12 C 4.088690 3.015325 5.833804 2.422630 1.446345 13 C 4.036801 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715529 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268815 17 C 1.714619 6.346600 9.525983 4.976862 5.927837 18 C 2.543211 6.359077 8.775228 4.071885 5.348036 19 C 8.188817 11.582910 12.241454 7.976197 9.179803 20 C 3.982842 7.642770 9.471578 4.748528 6.060825 21 C 4.699232 8.734585 10.828704 6.071182 7.054595 22 C 6.073791 9.959861 11.624018 6.958097 7.965379 23 C 6.764639 10.225724 11.203593 6.762866 8.012633 24 C 6.297183 9.316316 9.898065 5.606440 7.152816 25 C 4.981852 7.997009 8.961785 4.468584 6.129256 26 C 5.268035 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650422 3.665983 28 C 7.595434 4.078148 1.344877 4.036067 4.683526 29 C 7.844185 3.617350 2.352990 4.949821 5.155658 30 C 6.931967 2.343692 3.610253 4.800010 4.714668 31 C 5.611592 1.354404 4.068872 3.688157 3.682271 32 H 8.007333 6.918982 6.822184 4.796763 3.125431 33 H 6.776545 3.411446 5.104302 4.321751 2.136015 34 H 4.098934 4.781197 5.739751 0.978005 3.250548 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448586 7.257543 10.605828 6.040634 6.851349 37 H 4.423416 8.746486 11.360320 6.573827 7.304400 38 H 6.770045 10.822218 12.672829 7.979123 8.813157 39 H 7.122443 9.754995 9.734841 5.794632 7.480925 40 H 4.926433 7.376978 7.951925 3.621684 5.633286 41 H 6.560959 4.513716 2.589530 2.251255 3.783079 42 H 8.877645 4.504696 2.597853 5.994216 6.125095 43 H 7.374416 2.555528 4.510091 5.769582 5.443743 44 H 4.150517 2.316471 6.159689 3.361969 2.072170 45 H 3.497457 3.846187 6.772743 2.721005 2.044631 46 H 4.208449 4.651658 5.471227 2.630917 5.190209 47 H 3.463488 4.388794 6.572840 3.945900 5.962666 48 H 4.611364 3.467376 4.882058 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453168 6.446441 0.000000 9 N 9.195219 11.291056 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976980 0.000000 11 C 2.203530 1.322417 5.676945 11.357514 2.087278 12 C 2.435019 3.603345 3.376484 10.049102 3.473956 13 C 3.297849 4.422837 2.970393 10.011493 4.295836 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743683 6.945890 3.172144 10.364897 6.792779 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039413 8.044845 2.306741 7.760519 7.355078 18 C 5.253643 7.379261 1.378673 6.862442 6.561256 19 C 8.261979 10.414787 6.486625 1.163221 9.128224 20 C 5.644379 7.883938 2.462906 5.393102 6.870765 21 C 6.556439 8.808009 3.732667 4.832395 7.737554 22 C 7.281682 9.533474 4.877862 3.510316 8.356374 23 C 7.207988 9.424039 5.089848 2.592209 8.192309 24 C 6.386227 8.563576 4.252124 3.510804 7.374350 25 C 5.553148 7.756000 2.871228 4.833460 6.673578 26 C 4.022951 4.382453 4.426896 11.345029 4.658968 27 C 4.396857 4.502874 5.181691 11.508519 4.787257 28 C 5.482419 5.080286 6.531170 12.821390 5.634387 29 C 6.175040 5.529958 7.207921 13.914761 6.305154 30 C 5.915514 5.427865 6.690448 13.789897 6.207721 31 C 4.908445 4.873114 5.365949 12.571726 5.433839 32 H 2.101074 2.151185 6.371516 9.685085 1.081949 33 H 3.232396 2.149346 6.170080 12.300233 3.147146 34 H 3.263000 5.058658 1.906682 8.163003 4.411180 35 H 5.086795 6.131016 3.322074 10.947749 6.144431 36 H 6.909616 8.932971 3.350807 7.717455 8.208694 37 H 6.923299 9.125811 4.073573 5.635902 8.126792 38 H 8.111517 10.342280 5.835941 3.493278 9.153678 39 H 6.646516 8.714861 4.891955 3.494492 7.516640 40 H 5.143528 7.243532 2.525529 5.647320 6.242347 41 H 4.188433 4.577608 4.923455 10.698696 4.595743 42 H 7.122886 6.256775 8.280926 14.915696 7.130762 43 H 6.712478 6.093368 7.452643 14.704492 6.974864 44 H 3.262901 3.954969 4.085794 10.978697 4.118101 45 H 2.525562 4.187328 2.767150 9.223520 3.752843 46 H 5.648035 6.985948 2.990061 9.638140 6.684029 47 H 6.642927 7.932706 3.470414 10.546500 7.753032 48 H 6.086543 6.954892 4.179174 11.326850 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681407 4.387829 4.270034 3.670743 4.346641 19 C 10.395035 8.971969 8.927806 8.919858 9.263322 20 C 7.400804 5.369053 5.282677 4.933505 5.478239 21 C 8.387379 6.411953 6.528229 6.146274 6.769008 22 C 9.269619 7.492047 7.594792 7.344568 7.885151 23 C 9.276127 7.683380 7.628825 7.543309 7.934229 24 C 8.393929 6.839682 6.597728 6.598997 6.872923 25 C 7.415367 5.641209 5.342536 5.237033 5.562487 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588086 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770086 4.655181 29 C 4.715339 5.090188 4.354571 5.125928 5.093296 30 C 4.371713 4.400237 3.851725 4.424439 4.633989 31 C 3.675738 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220194 6.637872 7.643572 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415385 2.666160 1.923663 2.470060 3.065413 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131715 5.747488 5.876957 4.951734 5.671625 37 H 8.626140 6.565048 6.820633 6.312883 7.046715 38 H 10.104671 8.352801 8.556342 8.275264 8.863504 39 H 8.646915 7.296824 6.938835 7.074678 7.214802 40 H 6.870061 5.155188 4.626928 4.613641 4.791256 41 H 4.048354 3.828855 2.726279 3.862661 3.817575 42 H 5.548018 6.138495 5.438463 6.176490 6.056581 43 H 5.012786 5.081096 4.701141 5.099710 5.346361 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091910 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756036 10.290130 6.762857 27 C 4.871987 7.236016 6.550083 10.519085 7.365226 28 C 6.126772 8.529385 7.903098 11.853126 8.744973 29 C 6.579275 8.992575 8.553283 12.906816 9.546382 30 C 5.875478 8.224542 7.967914 12.730619 9.097343 31 C 4.534389 6.862920 6.616153 11.491490 7.769961 32 H 6.778149 7.957511 7.075133 8.929970 7.175049 33 H 5.731467 7.623100 7.225671 11.307633 8.093151 34 H 2.422940 4.172674 3.157570 7.099725 3.771671 35 H 2.119445 4.264706 4.333195 9.802785 5.702969 36 H 3.491694 1.080606 2.216050 6.607638 2.940759 37 H 4.829003 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059202 9.629524 13.923769 10.616398 43 H 6.521881 8.787645 8.671979 13.627042 9.876254 44 H 3.379671 5.139486 5.008744 9.885181 6.130643 45 H 2.556775 3.927372 3.540340 8.132698 4.485857 46 H 2.766980 4.796041 4.187493 8.573702 5.083849 47 H 2.690401 4.482069 4.395354 9.435923 5.582067 48 H 3.436364 5.706830 5.403152 10.241441 6.526124 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036283 9.077190 9.030883 7.922144 6.712029 27 C 8.697887 9.605020 9.358672 8.136332 7.052385 28 C 10.081133 10.988226 10.717049 9.472515 8.413213 29 C 10.846607 11.853379 11.708252 10.518014 9.377274 30 C 10.332294 11.439233 11.457126 10.361441 9.131451 31 C 8.978973 10.109926 10.189651 9.146660 7.884822 32 H 7.951017 8.403085 8.135523 7.371915 6.861258 33 H 9.105945 10.073247 10.138300 9.240087 8.181408 34 H 5.102823 5.998505 5.846032 4.729603 3.535335 35 H 6.804434 8.074368 8.403165 7.546258 6.171281 36 H 2.932175 4.252795 5.275723 5.289052 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247277 9.039779 8.662339 7.388234 6.405615 42 H 11.923663 12.919327 12.745116 11.534166 10.415428 43 H 11.065176 12.224313 12.324944 11.274801 10.012091 44 H 7.095150 8.253886 8.567177 7.791009 6.554640 45 H 5.426225 6.526804 6.825650 6.107248 4.917458 46 H 6.440595 7.428201 7.307451 6.150570 4.919989 47 H 6.779493 7.936315 8.091862 7.127207 5.814834 48 H 7.831905 8.934945 8.934947 7.822161 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626979 5.615440 6.434932 7.196472 7.206200 33 H 3.175251 3.709730 4.123627 4.110887 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340673 9.143706 10.514339 11.166400 10.527595 38 H 10.055524 10.629026 12.014603 12.850497 12.390241 39 H 8.144238 8.173382 9.454826 10.592493 10.577930 40 H 5.893131 6.116823 7.454639 8.467370 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060388 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324183 3.653383 4.731828 5.436312 5.219641 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192212 3.926268 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434913 5.042229 4.992247 0.000000 35 H 2.835494 7.123683 4.774901 3.474303 0.000000 36 H 7.861103 8.762337 8.544098 5.215458 5.207898 37 H 9.150532 8.406417 9.278487 5.631179 6.818202 38 H 11.044691 9.158252 10.911234 7.021993 8.942651 39 H 9.440830 7.425766 9.519110 5.018930 8.084033 40 H 7.126594 6.496692 7.598537 2.751790 5.630508 41 H 3.369662 5.280073 4.272413 3.172681 4.523885 42 H 3.390750 7.977532 4.877963 6.933499 6.066761 43 H 2.136516 7.994229 4.119915 6.556854 4.579254 44 H 2.813415 5.156330 2.673269 3.645021 2.556163 45 H 4.109555 4.603392 3.784968 2.558646 3.023073 46 H 4.246820 7.427320 6.271318 2.645508 3.063039 47 H 4.425964 8.601981 6.839896 3.873589 2.512080 48 H 3.062080 7.887299 5.749819 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712156 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803809 10.085510 7.323681 5.425293 42 H 11.096165 12.249445 13.921830 11.567023 9.485178 43 H 9.734940 11.177531 13.144240 11.543292 9.235503 44 H 6.030366 7.107143 9.061157 8.306135 6.113398 45 H 4.832731 5.528902 7.345084 6.678422 4.606681 46 H 5.806957 6.876191 8.453097 6.377280 4.041488 47 H 5.372179 6.964971 8.864990 7.545898 5.158561 48 H 6.702979 8.111886 9.923964 8.087154 5.702630 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996544 4.538944 0.000000 45 H 4.566484 7.202007 6.089949 1.771773 0.000000 46 H 3.494497 6.390397 6.054171 4.766649 4.410676 47 H 4.896080 6.869821 5.981174 4.904674 4.824806 48 H 3.557383 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607348334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000055 -0.000001 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3056 2559. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000027 0.000000737 0.000000340 2 9 0.000000299 0.000001135 0.000000637 3 9 -0.000000482 0.000000319 -0.000000144 4 8 -0.000000085 0.000000014 -0.000000355 5 7 0.000000682 -0.000000160 0.000000276 6 7 0.000000892 -0.000000607 0.000000265 7 7 0.000001002 -0.000000572 0.000000287 8 7 -0.000000273 0.000000077 -0.000000057 9 7 -0.000000408 -0.000002068 -0.000001168 10 6 0.000000922 -0.000000857 0.000000204 11 6 0.000000990 -0.000000044 0.000000581 12 6 0.000000582 0.000000079 0.000000322 13 6 0.000000045 0.000000468 0.000000154 14 6 -0.000000237 0.000000621 0.000000230 15 6 -0.000000669 0.000000834 0.000000045 16 6 -0.000000181 0.000000424 0.000000025 17 6 0.000000042 0.000000333 -0.000000013 18 6 -0.000000086 -0.000000121 0.000000141 19 6 -0.000000290 -0.000001779 -0.000000930 20 6 -0.000000189 -0.000000443 -0.000000296 21 6 -0.000000033 -0.000000618 -0.000000474 22 6 -0.000000052 -0.000001025 -0.000000538 23 6 -0.000000377 -0.000001270 -0.000000750 24 6 -0.000000527 -0.000001145 -0.000000882 25 6 -0.000000441 -0.000000740 -0.000000481 26 6 0.000000000 0.000000517 0.000000282 27 6 -0.000000171 0.000000291 -0.000000021 28 6 -0.000000321 0.000000514 0.000000091 29 6 -0.000000124 0.000000921 0.000000338 30 6 0.000000084 0.000001083 0.000000546 31 6 0.000000023 0.000000995 0.000000393 32 1 0.000001063 -0.000001169 0.000000054 33 1 0.000000938 0.000000185 0.000000632 34 1 -0.000000186 -0.000000257 0.000000049 35 1 -0.000000035 0.000000977 0.000000418 36 1 0.000000076 0.000000309 0.000000175 37 1 0.000000167 -0.000000417 -0.000000104 38 1 0.000000058 -0.000001161 -0.000000476 39 1 -0.000000623 -0.000001366 -0.000000945 40 1 -0.000000535 -0.000000628 -0.000000585 41 1 -0.000000345 0.000000014 -0.000000173 42 1 -0.000000176 0.000001018 0.000000377 43 1 0.000000197 0.000001389 0.000000748 44 1 0.000000631 0.000000477 0.000000570 45 1 0.000000554 0.000000098 0.000000387 46 1 -0.000000821 0.000000545 -0.000000230 47 1 -0.000000831 0.000001048 0.000000003 48 1 -0.000000722 0.000001024 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000044 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= -2.50D-11 DEPred=-1.77D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00264 0.00304 0.00401 0.00493 Eigenvalues --- 0.00801 0.00945 0.01209 0.01414 0.01626 Eigenvalues --- 0.01798 0.01921 0.02044 0.02069 0.02079 Eigenvalues --- 0.02129 0.02141 0.02168 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02301 0.02398 Eigenvalues --- 0.02486 0.02512 0.03124 0.04628 0.04638 Eigenvalues --- 0.04905 0.05109 0.05437 0.05540 0.05582 Eigenvalues --- 0.05760 0.06004 0.06604 0.06727 0.07104 Eigenvalues --- 0.07411 0.08535 0.08565 0.09840 0.12602 Eigenvalues --- 0.14959 0.15566 0.15814 0.15872 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16020 0.16101 0.16165 0.16851 0.18433 Eigenvalues --- 0.18868 0.19313 0.20724 0.22016 0.22131 Eigenvalues --- 0.22427 0.22935 0.23100 0.23368 0.23860 Eigenvalues --- 0.24023 0.24656 0.24741 0.24871 0.24970 Eigenvalues --- 0.25083 0.25137 0.25808 0.26075 0.26829 Eigenvalues --- 0.27438 0.29228 0.29446 0.29553 0.31130 Eigenvalues --- 0.32380 0.33469 0.34435 0.34482 0.34525 Eigenvalues --- 0.34591 0.34697 0.34818 0.35262 0.35335 Eigenvalues --- 0.35414 0.35453 0.35470 0.35492 0.35569 Eigenvalues --- 0.35694 0.35965 0.35973 0.36368 0.36728 Eigenvalues --- 0.39772 0.40278 0.40946 0.41798 0.42333 Eigenvalues --- 0.42873 0.44137 0.45366 0.45775 0.46555 Eigenvalues --- 0.46745 0.46816 0.47477 0.47545 0.47919 Eigenvalues --- 0.48008 0.48331 0.49153 0.50942 0.51618 Eigenvalues --- 0.52352 0.53652 0.54211 0.56054 0.59260 Eigenvalues --- 0.63218 0.67535 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.06294989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81585903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 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 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.079226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979596 6.699422 2 9 0 -1.992926 10.817314 2.790001 3 9 0 2.391724 9.344670 -0.041139 4 8 0 1.083764 8.428160 4.480959 5 7 0 1.110812 11.214835 5.090539 6 7 0 2.125985 10.941469 5.938224 7 7 0 2.680497 12.652116 4.565144 8 7 0 -0.489388 7.380081 6.492347 9 7 0 3.766339 4.199564 11.972103 10 6 0 3.039765 11.828157 5.583320 11 6 0 1.458916 12.232379 4.281687 12 6 0 -0.109654 10.439070 5.114310 13 6 0 -0.053141 9.196321 4.182762 14 6 0 -1.352562 8.344642 4.379811 15 6 0 -1.369929 7.119546 3.456019 16 6 0 -1.475390 7.895767 5.810363 17 6 0 -2.183658 7.277679 8.054402 18 6 0 -0.864065 7.030345 7.772206 19 6 0 2.981159 4.681610 11.262028 20 6 0 0.123594 6.433524 8.681910 21 6 0 -0.110597 6.362720 10.063658 22 6 0 0.820017 5.786829 10.912812 23 6 0 2.016298 5.273472 10.389819 24 6 0 2.265858 5.345450 9.012164 25 6 0 1.325418 5.920750 8.171872 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188585 9.284525 1.974891 28 6 0 1.303369 9.709075 0.659853 29 6 0 0.339653 10.492829 0.044276 30 6 0 -0.778886 10.860409 0.785721 31 6 0 -0.891557 10.436088 2.100027 32 1 0 3.997566 11.885212 6.083297 33 1 0 0.800388 12.633055 3.523744 34 1 0 0.898004 7.980125 5.330225 35 1 0 -2.210838 8.979662 4.144130 36 1 0 -2.733851 7.070061 8.960984 37 1 0 -1.020674 6.776094 10.485699 38 1 0 0.630833 5.739542 11.979777 39 1 0 3.190776 4.948394 8.607664 40 1 0 1.513887 5.969581 7.105305 41 1 0 1.961103 8.671645 2.422044 42 1 0 0.462837 10.805721 -0.986423 43 1 0 -1.565311 11.471711 0.356972 44 1 0 -0.941793 11.087778 4.836467 45 1 0 -0.251479 10.115226 6.146731 46 1 0 -0.490347 6.497007 3.635658 47 1 0 -2.265413 6.519779 3.637628 48 1 0 -1.371616 7.427555 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246578 4.795844 0.000000 5 N 5.447156 3.883773 5.610023 2.852695 0.000000 6 N 5.939294 5.185765 6.194608 3.086514 1.350509 7 N 7.633134 5.325272 5.678066 4.516463 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385321 9 N 9.349188 12.699400 13.140764 9.010798 10.179478 10 C 7.219431 5.844007 6.182411 4.074447 2.083232 11 C 6.595981 4.017805 5.281649 3.827862 1.345665 12 C 4.088690 3.015327 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439855 3.848552 15 C 3.715529 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346599 9.525983 4.976861 5.927834 18 C 2.543212 6.359074 8.775228 4.071883 5.348031 19 C 8.188816 11.582903 12.241452 7.976192 9.179788 20 C 3.982842 7.642765 9.471577 4.748525 6.060815 21 C 4.699232 8.734567 10.828691 6.071167 7.054557 22 C 6.073791 9.959844 11.624006 6.958083 7.965342 23 C 6.764638 10.225717 11.203592 6.762861 8.012619 24 C 6.297181 9.316322 9.898075 5.606449 7.152828 25 C 4.981850 7.997017 8.961796 4.468595 6.129274 26 C 5.268036 2.374853 3.627100 2.359879 3.018027 27 C 6.424980 3.624343 2.348518 2.650420 3.665979 28 C 7.595436 4.078148 1.344878 4.036065 4.683521 29 C 7.844187 3.617350 2.352990 4.949820 5.155652 30 C 6.931968 2.343692 3.610253 4.800009 4.714662 31 C 5.611593 1.354404 4.068872 3.688157 3.682267 32 H 8.007345 6.918974 6.822154 4.796762 3.125431 33 H 6.776536 3.411437 5.104332 4.321771 2.136015 34 H 4.098936 4.781199 5.739750 0.978006 3.250551 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257542 10.605828 6.040633 6.851346 37 H 4.423417 8.746456 11.360298 6.573803 7.304342 38 H 6.770046 10.822193 12.672810 7.979104 8.813105 39 H 7.122441 9.755009 9.734861 5.794650 7.480955 40 H 4.926429 7.376999 7.951949 3.621714 5.633333 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125088 43 H 7.374418 2.555528 4.510091 5.769581 5.443737 44 H 4.150510 2.316474 6.159692 3.361969 2.072170 45 H 3.497461 3.846193 6.772740 2.721004 2.044632 46 H 4.208449 4.651660 5.471230 2.630915 5.190210 47 H 3.463489 4.388796 6.572843 3.945899 5.962667 48 H 4.611364 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453169 6.446444 0.000000 9 N 9.195202 11.291047 7.632472 0.000000 10 C 1.321805 1.358184 5.750360 9.976968 0.000000 11 C 2.203530 1.322417 5.676945 11.357501 2.087278 12 C 2.435019 3.603345 3.376477 10.049084 3.473956 13 C 3.297845 4.422840 2.970391 10.011486 4.295834 14 C 4.612207 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172147 10.364904 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039420 8.044843 2.306741 7.760518 7.355083 18 C 5.253644 7.379260 1.378673 6.862442 6.561258 19 C 8.261964 10.414779 6.486625 1.163221 9.128215 20 C 5.644374 7.883933 2.462906 5.393102 6.870763 21 C 6.556405 8.807971 3.732663 4.832395 7.737520 22 C 7.281647 9.533438 4.877859 3.510317 8.356339 23 C 7.207975 9.424032 5.089848 2.592209 8.192302 24 C 6.386243 8.563602 4.252127 3.510803 7.374374 25 C 5.553171 7.756031 2.871232 4.833460 6.673608 26 C 4.022939 4.382451 4.426895 11.345023 4.658958 27 C 4.396839 4.502875 5.181690 11.508515 4.787243 28 C 5.482399 5.080283 6.531170 12.821386 5.634369 29 C 6.175021 5.529948 7.207921 13.914756 6.305134 30 C 5.915500 5.427853 6.690447 13.789891 6.207704 31 C 4.908434 4.873105 5.365947 12.571719 5.433827 32 H 2.101074 2.151185 6.371521 9.685076 1.081949 33 H 3.232397 2.149346 6.170078 12.300220 3.147146 34 H 3.262998 5.058669 1.906682 8.162998 4.411184 35 H 5.086796 6.131014 3.322073 10.947746 6.144431 36 H 6.909623 8.932968 3.350806 7.717452 8.208700 37 H 6.923246 9.125748 4.073565 5.635903 8.126736 38 H 8.111467 10.342224 5.835937 3.493278 9.153626 39 H 6.646550 8.714911 4.891960 3.494491 7.516688 40 H 5.143580 7.243596 2.525537 5.647320 6.242409 41 H 4.188414 4.577615 4.923455 10.698693 4.595732 42 H 7.122867 6.256763 8.280926 14.915691 7.130740 43 H 6.712466 6.093353 7.452642 14.704486 6.974847 44 H 3.262904 3.954966 4.085783 10.978675 4.118102 45 H 2.525567 4.187327 2.767142 9.223497 3.752846 46 H 5.648030 6.985955 2.990065 9.638150 6.684029 47 H 6.642926 7.932709 3.470419 10.546512 7.753033 48 H 6.086536 6.954893 4.179176 11.326857 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681401 4.387818 4.270030 3.670743 4.346646 19 C 10.395023 8.971951 8.927799 8.919857 9.263330 20 C 7.400796 5.369038 5.282671 4.933504 5.478245 21 C 8.387339 6.411917 6.528211 6.146268 6.769018 22 C 9.269581 7.492013 7.594775 7.344563 7.885161 23 C 9.276116 7.683362 7.628818 7.543308 7.934236 24 C 8.393948 6.839684 6.597733 6.599001 6.872926 25 C 7.415391 5.641217 5.342545 5.237037 5.562489 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752896 3.588085 2.534632 3.622768 3.664269 28 C 4.416893 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125930 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601938 4.874272 5.925677 34 H 4.415396 2.666159 1.923663 2.470062 3.065415 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131707 5.747481 5.876955 4.951734 5.671629 37 H 8.626076 6.564996 6.820604 6.312873 7.046725 38 H 10.104616 8.352755 8.556319 8.275258 8.863516 39 H 8.646956 7.296840 6.938850 7.074684 7.214803 40 H 6.870116 5.155219 4.626952 4.613650 4.791253 41 H 4.048369 3.828854 2.726278 3.862661 3.817576 42 H 5.548018 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081098 4.701141 5.099711 5.346364 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756033 10.290124 6.762853 27 C 4.871987 7.236015 6.550081 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992575 8.553282 12.906812 9.546379 30 C 5.875479 8.224541 7.967912 12.730614 9.097340 31 C 4.534389 6.862919 6.616151 11.491484 7.769957 32 H 6.778157 7.957521 7.075140 8.929962 7.175051 33 H 5.731465 7.623087 7.225662 11.307621 8.093140 34 H 2.422942 4.172674 3.157569 7.099720 3.771668 35 H 2.119445 4.264706 4.333194 9.802783 5.702967 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752242 6.897213 42 H 7.643354 10.059201 9.629523 13.923765 10.616396 43 H 6.521882 8.787644 8.671976 13.627036 9.876250 44 H 3.379665 5.139474 5.008729 9.885160 6.130625 45 H 2.556776 3.927366 3.540328 8.132675 4.485839 46 H 2.766980 4.796045 4.187499 8.573712 5.083857 47 H 2.690401 4.482075 4.395361 9.435935 5.582076 48 H 3.436364 5.706832 5.403155 10.241448 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036266 9.077174 9.030878 7.922151 6.712038 27 C 8.697872 9.605007 9.358668 8.136341 7.052396 28 C 10.081119 10.988212 10.717046 9.472524 8.413224 29 C 10.846591 11.853365 11.708248 10.518022 9.377284 30 C 10.332277 11.439217 11.457121 10.361448 9.131460 31 C 8.978956 10.109909 10.189645 9.146666 7.884831 32 H 7.950987 8.403053 8.135518 7.371945 6.861292 33 H 9.105904 10.073208 10.138288 9.240105 8.181430 34 H 5.102809 5.998492 5.846027 4.729610 3.535345 35 H 6.804426 8.074362 8.403163 7.546261 6.171284 36 H 2.932181 4.252799 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247263 9.039766 8.662336 7.388243 6.405626 42 H 11.923648 12.919313 12.745112 11.534175 10.415438 43 H 11.065159 12.224297 12.324938 11.274807 10.012100 44 H 7.095110 8.253848 8.567156 7.791008 6.554643 45 H 5.426184 6.526765 6.825627 6.107247 4.917462 46 H 6.440608 7.428214 7.307461 6.150574 4.919991 47 H 6.779511 7.936334 8.091873 7.127209 5.814832 48 H 7.831912 8.934953 8.934954 7.822165 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626966 5.615420 6.434906 7.196446 7.206180 33 H 3.175267 3.709756 4.123654 4.110905 3.623969 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302170 8.312332 9.600643 10.033417 9.220823 37 H 8.340645 9.143682 10.514315 11.166375 10.527567 38 H 10.055501 10.629005 12.014583 12.850475 12.390218 39 H 8.144255 8.173401 9.454845 10.592510 10.577946 40 H 5.893155 6.116848 7.454663 8.467392 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324184 3.653385 4.731830 5.436315 5.219644 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042232 4.992260 0.000000 35 H 2.835495 7.123683 4.774897 3.474305 0.000000 36 H 7.861102 8.762348 8.544083 5.215458 5.207899 37 H 9.150504 8.406365 9.278420 5.631157 6.818189 38 H 11.044668 9.158201 10.911177 7.021975 8.942642 39 H 9.440846 7.425818 9.519150 5.018944 8.084039 40 H 7.126616 6.496758 7.598589 2.751819 5.630517 41 H 3.369662 5.280054 4.272443 3.172680 4.523885 42 H 3.390750 7.977502 4.877980 6.933499 6.066762 43 H 2.136516 7.994209 4.119914 6.556855 4.579255 44 H 2.813419 5.156331 2.673261 3.645018 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023079 46 H 4.246822 7.427317 6.271332 2.645508 3.063039 47 H 4.425966 8.601981 6.839902 3.873591 2.512080 48 H 3.062082 7.887291 5.749830 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207643 8.803786 10.085491 7.323701 5.425319 42 H 11.096165 12.249420 13.921808 11.567041 9.485200 43 H 9.734939 11.177502 13.144216 11.543307 9.235524 44 H 6.030354 7.107085 9.061107 8.306148 6.113423 45 H 4.832725 5.528843 7.345034 6.678433 4.606708 46 H 5.806961 6.876205 8.453113 6.377281 4.041482 47 H 5.372185 6.964995 8.865014 7.545894 5.158547 48 H 6.702982 8.111892 9.923973 8.087157 5.702630 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610274213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000039 0.000001 -0.000006 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2800 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1352 736. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000039 0.000000744 0.000000402 2 9 0.000000351 0.000001098 0.000000706 3 9 -0.000000460 0.000000303 -0.000000147 4 8 -0.000000166 -0.000000127 -0.000000034 5 7 0.000000714 -0.000000199 0.000000394 6 7 0.000000727 -0.000000566 0.000000155 7 7 0.000001185 -0.000000530 0.000000409 8 7 -0.000000166 0.000000089 -0.000000178 9 7 -0.000000443 -0.000002070 -0.000001197 10 6 0.000000972 -0.000000789 0.000000169 11 6 0.000000880 -0.000000175 0.000000436 12 6 0.000000509 0.000000213 0.000000368 13 6 0.000000041 0.000000298 0.000000175 14 6 -0.000000175 0.000000620 0.000000171 15 6 -0.000000681 0.000000850 -0.000000034 16 6 -0.000000078 0.000000510 0.000000212 17 6 -0.000000119 0.000000328 0.000000172 18 6 -0.000000169 -0.000000004 -0.000000168 19 6 -0.000000346 -0.000001718 -0.000000972 20 6 -0.000000173 -0.000000489 -0.000000346 21 6 -0.000000039 -0.000000644 -0.000000208 22 6 -0.000000093 -0.000001059 -0.000000512 23 6 -0.000000267 -0.000001335 -0.000000738 24 6 -0.000000431 -0.000001142 -0.000000732 25 6 -0.000000376 -0.000000721 -0.000000620 26 6 -0.000000041 0.000000528 0.000000168 27 6 -0.000000260 0.000000340 0.000000034 28 6 -0.000000311 0.000000529 0.000000078 29 6 -0.000000115 0.000000877 0.000000301 30 6 0.000000063 0.000001101 0.000000545 31 6 0.000000132 0.000000884 0.000000527 32 1 0.000001046 -0.000001170 0.000000079 33 1 0.000000940 0.000000204 0.000000601 34 1 -0.000000191 -0.000000078 -0.000000227 35 1 -0.000000037 0.000000972 0.000000401 36 1 0.000000011 0.000000309 0.000000151 37 1 0.000000143 -0.000000459 -0.000000110 38 1 0.000000032 -0.000001175 -0.000000510 39 1 -0.000000624 -0.000001348 -0.000000978 40 1 -0.000000520 -0.000000614 -0.000000568 41 1 -0.000000374 0.000000044 -0.000000194 42 1 -0.000000182 0.000001035 0.000000354 43 1 0.000000181 0.000001407 0.000000728 44 1 0.000000683 0.000000483 0.000000607 45 1 0.000000551 0.000000049 0.000000318 46 1 -0.000000831 0.000000549 -0.000000225 47 1 -0.000000814 0.000001061 0.000000005 48 1 -0.000000717 0.000000985 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000031 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= 1.96D-11 DEPred=-1.08D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00255 0.00306 0.00401 0.00507 Eigenvalues --- 0.00798 0.00943 0.01195 0.01422 0.01625 Eigenvalues --- 0.01798 0.01921 0.02043 0.02069 0.02082 Eigenvalues --- 0.02129 0.02140 0.02168 0.02176 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02227 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02302 0.02397 Eigenvalues --- 0.02486 0.02509 0.03119 0.04630 0.04642 Eigenvalues --- 0.04884 0.05105 0.05440 0.05539 0.05580 Eigenvalues --- 0.05765 0.05993 0.06618 0.06728 0.07107 Eigenvalues --- 0.07412 0.08540 0.08568 0.09839 0.12600 Eigenvalues --- 0.14957 0.15573 0.15808 0.15869 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16020 0.16101 0.16169 0.16858 0.18397 Eigenvalues --- 0.18900 0.19320 0.20711 0.22014 0.22110 Eigenvalues --- 0.22382 0.22934 0.23102 0.23370 0.23855 Eigenvalues --- 0.24024 0.24638 0.24743 0.24866 0.24971 Eigenvalues --- 0.25083 0.25138 0.25810 0.26076 0.26786 Eigenvalues --- 0.27435 0.29260 0.29449 0.29540 0.31148 Eigenvalues --- 0.32405 0.33478 0.34431 0.34481 0.34524 Eigenvalues --- 0.34583 0.34697 0.34817 0.35265 0.35336 Eigenvalues --- 0.35414 0.35452 0.35470 0.35491 0.35573 Eigenvalues --- 0.35691 0.35963 0.35981 0.36365 0.36734 Eigenvalues --- 0.39773 0.40280 0.40932 0.41797 0.42335 Eigenvalues --- 0.42879 0.44093 0.45370 0.45736 0.46554 Eigenvalues --- 0.46739 0.46816 0.47474 0.47547 0.47923 Eigenvalues --- 0.48005 0.48321 0.49143 0.50900 0.51583 Eigenvalues --- 0.52335 0.53647 0.54205 0.56070 0.59266 Eigenvalues --- 0.63266 0.67518 1.25919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.80528716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83139641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 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0.00679 D84 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11699 -0.00000 0.00000 -0.00000 -0.00000 -3.11699 D88 0.01522 -0.00000 0.00000 -0.00000 -0.00000 0.01522 D89 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D91 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D92 -3.13167 -0.00000 0.00000 -0.00000 -0.00000 -3.13167 D93 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D94 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D95 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D96 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D100 0.00491 -0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D102 0.01328 -0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.808562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979607 6.699428 2 9 0 -1.992927 10.817315 2.789999 3 9 0 2.391716 9.344658 -0.041144 4 8 0 1.083764 8.428167 4.480962 5 7 0 1.110816 11.214839 5.090535 6 7 0 2.125980 10.941479 5.938234 7 7 0 2.680513 12.652105 4.565136 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766338 4.199553 11.972099 10 6 0 3.039768 11.828158 5.583326 11 6 0 1.458933 12.232371 4.281673 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053141 9.196327 4.182762 14 6 0 -1.352562 8.344649 4.379815 15 6 0 -1.369931 7.119550 3.456027 16 6 0 -1.475388 7.895777 5.810369 17 6 0 -2.183657 7.277686 8.054407 18 6 0 -0.864064 7.030351 7.772210 19 6 0 2.981158 4.681602 11.262026 20 6 0 0.123594 6.433525 8.681912 21 6 0 -0.110612 6.362685 10.063657 22 6 0 0.820002 5.786791 10.912808 23 6 0 2.016298 5.273467 10.389818 24 6 0 2.265873 5.345481 9.012168 25 6 0 1.325433 5.920784 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284521 1.974888 28 6 0 1.303363 9.709066 0.659848 29 6 0 0.339646 10.492818 0.044270 30 6 0 -0.778891 10.860402 0.785716 31 6 0 -0.891560 10.436086 2.100024 32 1 0 3.997563 11.885215 6.083311 33 1 0 0.800414 12.633040 3.523718 34 1 0 0.898004 7.980134 5.330228 35 1 0 -2.210838 8.979668 4.144134 36 1 0 -2.733851 7.070069 8.960989 37 1 0 -1.020702 6.776031 10.485696 38 1 0 0.630805 5.739475 11.979770 39 1 0 3.190803 4.948451 8.607670 40 1 0 1.513914 5.969640 7.105314 41 1 0 1.961099 8.671642 2.422042 42 1 0 0.462828 10.805707 -0.986430 43 1 0 -1.565316 11.471703 0.356966 44 1 0 -0.941790 11.087789 4.836458 45 1 0 -0.251482 10.115240 6.146727 46 1 0 -0.490349 6.497011 3.635666 47 1 0 -2.265415 6.519784 3.637639 48 1 0 -1.371620 7.427556 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447156 3.883776 5.610027 2.852691 0.000000 6 N 5.939287 5.185768 6.194628 3.086517 1.350509 7 N 7.633135 5.325281 5.678066 4.516452 2.192197 8 N 2.556046 5.270918 7.405866 2.760247 4.385322 9 N 9.349189 12.699405 13.140765 9.010801 10.179488 10 C 7.219426 5.844014 6.182427 4.074444 2.083232 11 C 6.595986 4.017812 5.281639 3.827849 1.345665 12 C 4.088692 3.015325 5.833804 2.422630 1.446345 13 C 4.036802 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715528 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346601 9.525983 4.976862 5.927838 18 C 2.543211 6.359077 8.775228 4.071885 5.348035 19 C 8.188817 11.582907 12.241453 7.976195 9.179797 20 C 3.982842 7.642769 9.471578 4.748527 6.060822 21 C 4.699232 8.734583 10.828703 6.071180 7.054589 22 C 6.073791 9.959858 11.624017 6.958095 7.965371 23 C 6.764639 10.225722 11.203593 6.762864 8.012627 24 C 6.297183 9.316316 9.898066 5.606440 7.152813 25 C 4.981852 7.997009 8.961786 4.468584 6.129254 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036067 4.683525 29 C 7.844186 3.617350 2.352990 4.949821 5.155657 30 C 6.931968 2.343692 3.610253 4.800010 4.714667 31 C 5.611593 1.354404 4.068872 3.688158 3.682271 32 H 8.007336 6.918981 6.822179 4.796762 3.125431 33 H 6.776546 3.411445 5.104305 4.321754 2.136015 34 H 4.098935 4.781197 5.739751 0.978005 3.250547 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257543 10.605828 6.040634 6.851350 37 H 4.423416 8.746482 11.360317 6.573825 7.304393 38 H 6.770045 10.822214 12.672826 7.979121 8.813148 39 H 7.122443 9.754995 9.734843 5.794632 7.480923 40 H 4.926433 7.376980 7.951927 3.621686 5.633288 41 H 6.560960 4.513716 2.589530 2.251255 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125094 43 H 7.374417 2.555528 4.510091 5.769582 5.443743 44 H 4.150518 2.316472 6.159689 3.361969 2.072170 45 H 3.497460 3.846188 6.772743 2.721005 2.044631 46 H 4.208448 4.651658 5.471227 2.630916 5.190209 47 H 3.463487 4.388795 6.572840 3.945900 5.962666 48 H 4.611363 3.467376 4.882058 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446439 0.000000 9 N 9.195210 11.291048 7.632473 0.000000 10 C 1.321805 1.358184 5.750355 9.976971 0.000000 11 C 2.203530 1.322417 5.676944 11.357506 2.087278 12 C 2.435019 3.603345 3.376482 10.049096 3.473956 13 C 3.297849 4.422836 2.970393 10.011491 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945890 3.172145 10.364900 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760519 7.355080 18 C 5.253642 7.379260 1.378673 6.862442 6.561255 19 C 8.261971 10.414780 6.486625 1.163221 9.128216 20 C 5.644376 7.883935 2.462906 5.393102 6.870762 21 C 6.556433 8.808003 3.732667 4.832395 7.737548 22 C 7.281674 9.533466 4.877861 3.510316 8.356366 23 C 7.207981 9.424033 5.089848 2.592209 8.192303 24 C 6.386223 8.563573 4.252124 3.510804 7.374346 25 C 5.553146 7.755999 2.871228 4.833460 6.673576 26 C 4.022949 4.382452 4.426896 11.345027 4.658966 27 C 4.396855 4.502873 5.181690 11.508517 4.787254 28 C 5.482417 5.080285 6.531170 12.821389 5.634384 29 C 6.175037 5.529956 7.207921 13.914759 6.305151 30 C 5.915512 5.427863 6.690447 13.789895 6.207719 31 C 4.908443 4.873112 5.365948 12.571724 5.433838 32 H 2.101074 2.151185 6.371514 9.685076 1.081949 33 H 3.232397 2.149346 6.170078 12.300226 3.147146 34 H 3.262999 5.058658 1.906682 8.163001 4.411179 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909618 8.932972 3.350807 7.717455 8.208696 37 H 6.923293 9.125803 4.073572 5.635902 8.126785 38 H 8.111508 10.342270 5.835941 3.493278 9.153669 39 H 6.646513 8.714859 4.891956 3.494492 7.516638 40 H 5.143528 7.243535 2.525530 5.647320 6.242348 41 H 4.188430 4.577608 4.923455 10.698695 4.595741 42 H 7.122884 6.256772 8.280926 14.915694 7.130759 43 H 6.712477 6.093366 7.452643 14.704490 6.974862 44 H 3.262901 3.954969 4.085792 10.978691 4.118101 45 H 2.525563 4.187328 2.767148 9.223514 3.752844 46 H 5.648034 6.985947 2.990063 9.638144 6.684028 47 H 6.642927 7.932706 3.470416 10.546505 7.753032 48 H 6.086542 6.954891 4.179175 11.326853 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681406 4.387827 4.270033 3.670743 4.346642 19 C 10.395028 8.971963 8.927804 8.919858 9.263325 20 C 7.400801 5.369049 5.282675 4.933505 5.478241 21 C 8.387373 6.411947 6.528227 6.146273 6.769011 22 C 9.269611 7.492041 7.594789 7.344567 7.885153 23 C 9.276122 7.683375 7.628823 7.543309 7.934232 24 C 8.393926 6.839679 6.597727 6.598998 6.872925 25 C 7.415366 5.641207 5.342536 5.237033 5.562489 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752887 3.588086 2.534632 3.622767 3.664268 28 C 4.416886 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424439 4.633990 31 C 3.675737 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415385 2.666160 1.923663 2.470061 3.065414 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131716 5.747488 5.876957 4.951734 5.671625 37 H 8.626131 6.565042 6.820629 6.312882 7.046717 38 H 10.104662 8.352794 8.556339 8.275264 8.863507 39 H 8.646914 7.296822 6.938835 7.074679 7.214804 40 H 6.870063 5.155189 4.626929 4.613642 4.791258 41 H 4.048356 3.828855 2.726278 3.862661 3.817575 42 H 5.548018 6.138495 5.438463 6.176490 6.056581 43 H 5.012785 5.081097 4.701141 5.099710 5.346362 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091910 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883052 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756036 10.290128 6.762856 27 C 4.871987 7.236016 6.550083 10.519084 7.365226 28 C 6.126772 8.529386 7.903098 11.853125 8.744972 29 C 6.579275 8.992576 8.553283 12.906814 9.546381 30 C 5.875479 8.224542 7.967914 12.730617 9.097343 31 C 4.534389 6.862920 6.616153 11.491488 7.769960 32 H 6.778150 7.957514 7.075133 8.929961 7.175046 33 H 5.731467 7.623099 7.225670 11.307627 8.093148 34 H 2.422940 4.172675 3.157570 7.099723 3.771670 35 H 2.119445 4.264706 4.333195 9.802785 5.702969 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741403 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059202 9.629524 13.923768 10.616397 43 H 6.521881 8.787646 8.671978 13.627040 9.876253 44 H 3.379670 5.139486 5.008741 9.885175 6.130639 45 H 2.556775 3.927372 3.540338 8.132692 4.485852 46 H 2.766980 4.796041 4.187495 8.573706 5.083852 47 H 2.690401 4.482069 4.395355 9.435927 5.582069 48 H 3.436364 5.706830 5.403153 10.241444 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030882 7.922144 6.712029 27 C 8.697885 9.605018 9.358670 8.136332 7.052386 28 C 10.081131 10.988224 10.717048 9.472516 8.413214 29 C 10.846605 11.853377 11.708251 10.518014 9.377275 30 C 10.332291 11.439230 11.457124 10.361441 9.131451 31 C 8.978971 10.109923 10.189649 9.146659 7.884822 32 H 7.951011 8.403077 8.135516 7.371911 6.861256 33 H 9.105939 10.073240 10.138294 9.240085 8.181407 34 H 5.102822 5.998503 5.846031 4.729603 3.535335 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247275 9.039777 8.662338 7.388234 6.405616 42 H 11.923661 12.919325 12.745115 11.534167 10.415429 43 H 11.065174 12.224310 12.324942 11.274801 10.012092 44 H 7.095144 8.253879 8.567172 7.791005 6.554637 45 H 5.426219 6.526797 6.825644 6.107244 4.917455 46 H 6.440598 7.428204 7.307455 6.150573 4.919992 47 H 6.779496 7.936319 8.091866 7.127210 5.814836 48 H 7.831907 8.934948 8.934950 7.822164 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206197 33 H 3.175253 3.709733 4.123630 4.110889 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033417 9.220824 37 H 8.340669 9.143704 10.514336 11.166397 10.527592 38 H 10.055521 10.629023 12.014600 12.850494 12.390238 39 H 8.144239 8.173383 9.454828 10.592494 10.577930 40 H 5.893133 6.116825 7.454641 8.467372 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060388 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324182 3.653383 4.731828 5.436312 5.219641 47 H 4.007285 4.726374 5.636926 5.956815 5.402239 48 H 2.666387 3.192213 3.926268 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434913 5.042228 4.992248 0.000000 35 H 2.835495 7.123683 4.774901 3.474303 0.000000 36 H 7.861103 8.762340 8.544097 5.215459 5.207898 37 H 9.150529 8.406411 9.278478 5.631176 6.818200 38 H 11.044688 9.158242 10.911225 7.021991 8.942650 39 H 9.440831 7.425762 9.519109 5.018930 8.084033 40 H 7.126596 6.496693 7.598540 2.751792 5.630509 41 H 3.369662 5.280069 4.272417 3.172681 4.523885 42 H 3.390750 7.977527 4.877965 6.933499 6.066761 43 H 2.136516 7.994226 4.119915 6.556854 4.579255 44 H 2.813416 5.156330 2.673268 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023074 46 H 4.246820 7.427319 6.271319 2.645509 3.063039 47 H 4.425964 8.601980 6.839897 3.873590 2.512080 48 H 3.062080 7.887297 5.749821 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803806 10.085507 7.323682 5.425295 42 H 11.096165 12.249442 13.921827 11.567024 9.485180 43 H 9.734940 11.177527 13.144236 11.543293 9.235505 44 H 6.030366 7.107136 9.061149 8.306133 6.113398 45 H 4.832731 5.528894 7.345076 6.678419 4.606681 46 H 5.806958 6.876194 8.453101 6.377283 4.041491 47 H 5.372179 6.964974 8.864995 7.545901 5.158562 48 H 6.702979 8.111887 9.923966 8.087157 5.702632 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494496 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869822 5.981175 4.904674 4.824806 48 H 3.557383 5.128038 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608423937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000032 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2369 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3152 1521. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000755 0.000000334 2 9 0.000000293 0.000001133 0.000000660 3 9 -0.000000488 0.000000320 -0.000000135 4 8 -0.000000117 -0.000000009 -0.000000271 5 7 0.000000715 -0.000000153 0.000000293 6 7 0.000000840 -0.000000624 0.000000221 7 7 0.000001031 -0.000000563 0.000000344 8 7 -0.000000248 0.000000062 -0.000000019 9 7 -0.000000449 -0.000002048 -0.000001206 10 6 0.000000960 -0.000000824 0.000000179 11 6 0.000000949 -0.000000067 0.000000531 12 6 0.000000536 0.000000131 0.000000342 13 6 0.000000041 0.000000420 0.000000158 14 6 -0.000000214 0.000000647 0.000000199 15 6 -0.000000663 0.000000816 0.000000031 16 6 -0.000000148 0.000000421 0.000000063 17 6 0.000000053 0.000000316 0.000000048 18 6 -0.000000095 -0.000000093 0.000000040 19 6 -0.000000088 -0.000001903 -0.000000741 20 6 -0.000000186 -0.000000456 -0.000000287 21 6 -0.000000047 -0.000000597 -0.000000474 22 6 -0.000000203 -0.000000967 -0.000000481 23 6 -0.000000426 -0.000001235 -0.000000822 24 6 -0.000000485 -0.000001137 -0.000001008 25 6 -0.000000488 -0.000000715 -0.000000518 26 6 -0.000000008 0.000000515 0.000000272 27 6 -0.000000192 0.000000311 -0.000000013 28 6 -0.000000308 0.000000514 0.000000082 29 6 -0.000000130 0.000000906 0.000000341 30 6 0.000000089 0.000001089 0.000000520 31 6 0.000000068 0.000000962 0.000000430 32 1 0.000001067 -0.000001172 0.000000068 33 1 0.000000938 0.000000184 0.000000635 34 1 -0.000000186 -0.000000213 -0.000000035 35 1 -0.000000045 0.000000973 0.000000413 36 1 0.000000069 0.000000315 0.000000162 37 1 0.000000180 -0.000000419 -0.000000104 38 1 0.000000075 -0.000001159 -0.000000454 39 1 -0.000000604 -0.000001392 -0.000000945 40 1 -0.000000534 -0.000000642 -0.000000569 41 1 -0.000000344 0.000000018 -0.000000178 42 1 -0.000000178 0.000001024 0.000000375 43 1 0.000000193 0.000001394 0.000000746 44 1 0.000000658 0.000000468 0.000000575 45 1 0.000000551 0.000000074 0.000000376 46 1 -0.000000830 0.000000546 -0.000000230 47 1 -0.000000831 0.000001053 0.000000007 48 1 -0.000000722 0.000001022 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000618 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 0.000000048 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= 3.18D-11 DEPred=-7.81D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00268 0.00303 0.00402 0.00484 Eigenvalues --- 0.00802 0.00946 0.01214 0.01417 0.01626 Eigenvalues --- 0.01798 0.01922 0.02045 0.02069 0.02080 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02229 Eigenvalues --- 0.02238 0.02253 0.02265 0.02302 0.02399 Eigenvalues --- 0.02486 0.02512 0.03125 0.04629 0.04639 Eigenvalues --- 0.04914 0.05110 0.05434 0.05540 0.05582 Eigenvalues --- 0.05749 0.06012 0.06618 0.06729 0.07102 Eigenvalues --- 0.07409 0.08536 0.08564 0.09846 0.12596 Eigenvalues --- 0.14954 0.15569 0.15820 0.15876 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16102 0.16167 0.16852 0.18451 Eigenvalues --- 0.18872 0.19310 0.20721 0.22017 0.22141 Eigenvalues --- 0.22435 0.22936 0.23102 0.23365 0.23861 Eigenvalues --- 0.24018 0.24652 0.24742 0.24866 0.24971 Eigenvalues --- 0.25083 0.25134 0.25808 0.26081 0.26801 Eigenvalues --- 0.27434 0.29239 0.29446 0.29553 0.31138 Eigenvalues --- 0.32397 0.33470 0.34435 0.34481 0.34525 Eigenvalues --- 0.34590 0.34696 0.34818 0.35274 0.35336 Eigenvalues --- 0.35414 0.35453 0.35471 0.35491 0.35573 Eigenvalues --- 0.35694 0.35965 0.35977 0.36368 0.36740 Eigenvalues --- 0.39773 0.40290 0.41032 0.41818 0.42331 Eigenvalues --- 0.42875 0.44145 0.45369 0.45701 0.46549 Eigenvalues --- 0.46741 0.46816 0.47476 0.47546 0.47922 Eigenvalues --- 0.48007 0.48334 0.49143 0.50894 0.51590 Eigenvalues --- 0.52350 0.53655 0.54196 0.56056 0.59259 Eigenvalues --- 0.63247 0.67522 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.07050434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82570490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13220 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3.13960 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01522 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 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-0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.650422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979599 6.699422 2 9 0 -1.992927 10.817312 2.790001 3 9 0 2.391728 9.344675 -0.041137 4 8 0 1.083766 8.428161 4.480960 5 7 0 1.110809 11.214836 5.090539 6 7 0 2.125984 10.941471 5.938222 7 7 0 2.680488 12.652125 4.565148 8 7 0 -0.489387 7.380078 6.492345 9 7 0 3.766336 4.199557 11.972103 10 6 0 3.039761 11.828163 5.583320 11 6 0 1.458908 12.232385 4.281691 12 6 0 -0.109655 10.439069 5.114311 13 6 0 -0.053140 9.196320 4.182762 14 6 0 -1.352560 8.344640 4.379809 15 6 0 -1.369925 7.119543 3.456018 16 6 0 -1.475388 7.895765 5.810362 17 6 0 -2.183656 7.277682 8.054402 18 6 0 -0.864064 7.030345 7.772206 19 6 0 2.981157 4.681604 11.262028 20 6 0 0.123594 6.433523 8.681909 21 6 0 -0.110589 6.362735 10.063660 22 6 0 0.820024 5.786843 10.912813 23 6 0 2.016296 5.273469 10.389818 24 6 0 2.265849 5.345431 9.012161 25 6 0 1.325410 5.920733 8.171870 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188588 9.284527 1.974891 28 6 0 1.303372 9.709078 0.659854 29 6 0 0.339655 10.492831 0.044277 30 6 0 -0.778885 10.860409 0.785721 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997561 11.885220 6.083295 33 1 0 0.800378 12.633062 3.523750 34 1 0 0.898006 7.980124 5.330225 35 1 0 -2.210837 8.979658 4.144127 36 1 0 -2.733849 7.070065 8.960986 37 1 0 -1.020660 6.776123 10.485702 38 1 0 0.630846 5.739568 11.979781 39 1 0 3.190761 4.948362 8.607660 40 1 0 1.513873 5.969551 7.105301 41 1 0 1.961106 8.671648 2.422045 42 1 0 0.462839 10.805724 -0.986422 43 1 0 -1.565310 11.471710 0.356972 44 1 0 -0.941797 11.087775 4.836468 45 1 0 -0.251480 10.115224 6.146731 46 1 0 -0.490342 6.497005 3.635659 47 1 0 -2.265408 6.519775 3.637626 48 1 0 -1.371610 7.427551 2.407627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447151 3.883771 5.610023 2.852696 0.000000 6 N 5.939291 5.185763 6.194604 3.086512 1.350509 7 N 7.633129 5.325269 5.678069 4.516468 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385323 9 N 9.349188 12.699401 13.140766 9.010799 10.179484 10 C 7.219427 5.844005 6.182408 4.074448 2.083232 11 C 6.595975 4.017802 5.281653 3.827866 1.345665 12 C 4.088685 3.015327 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715532 3.808569 5.597440 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525983 4.976861 5.927830 18 C 2.543211 6.359073 8.775228 4.071883 5.348030 19 C 8.188816 11.582904 12.241454 7.976194 9.179793 20 C 3.982842 7.642765 9.471577 4.748525 6.060816 21 C 4.699233 8.734562 10.828688 6.071162 7.054547 22 C 6.073791 9.959839 11.624003 6.958079 7.965334 23 C 6.764638 10.225717 11.203593 6.762862 8.012622 24 C 6.297180 9.316326 9.898081 5.606455 7.152843 25 C 4.981850 7.997022 8.961802 4.468602 6.129289 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650420 3.665979 28 C 7.595435 4.078148 1.344877 4.036066 4.683520 29 C 7.844186 3.617350 2.352990 4.949820 5.155651 30 C 6.931966 2.343692 3.610253 4.800009 4.714660 31 C 5.611591 1.354404 4.068872 3.688157 3.682265 32 H 8.007342 6.918971 6.822150 4.796763 3.125431 33 H 6.776529 3.411435 5.104341 4.321776 2.136015 34 H 4.098935 4.781199 5.739750 0.978006 3.250553 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257539 10.605828 6.040632 6.851341 37 H 4.423417 8.746446 11.360290 6.573794 7.304322 38 H 6.770047 10.822187 12.672804 7.979097 8.813092 39 H 7.122440 9.755017 9.734871 5.794660 7.480979 40 H 4.926428 7.377008 7.951960 3.621729 5.633360 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877645 4.504696 2.597853 5.994215 6.125087 43 H 7.374416 2.555528 4.510091 5.769582 5.443735 44 H 4.150503 2.316474 6.159692 3.361969 2.072169 45 H 3.497455 3.846193 6.772740 2.721003 2.044632 46 H 4.208452 4.651661 5.471232 2.630915 5.190211 47 H 3.463494 4.388797 6.572844 3.945899 5.962667 48 H 4.611367 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195210 11.291057 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976979 0.000000 11 C 2.203530 1.322417 5.676948 11.357509 2.087278 12 C 2.435019 3.603345 3.376478 10.049086 3.473956 13 C 3.297843 4.422841 2.970391 10.011487 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945896 3.172146 10.364902 6.792778 16 C 4.718321 6.437766 1.305080 8.894082 5.991818 17 C 6.039418 8.044839 2.306741 7.760518 7.355081 18 C 5.253645 7.379260 1.378673 6.862442 6.561259 19 C 8.261971 10.414788 6.486625 1.163221 9.128224 20 C 5.644376 7.883936 2.462906 5.393102 6.870767 21 C 6.556395 8.807961 3.732662 4.832395 7.737510 22 C 7.281640 9.533430 4.877858 3.510317 8.356332 23 C 7.207981 9.424039 5.089847 2.592210 8.192309 24 C 6.386261 8.563623 4.252127 3.510804 7.374396 25 C 5.553189 7.756051 2.871233 4.833460 6.673629 26 C 4.022936 4.382452 4.426895 11.345025 4.658957 27 C 4.396836 4.502878 5.181690 11.508516 4.787241 28 C 5.482395 5.080285 6.531170 12.821388 5.634366 29 C 6.175017 5.529948 7.207921 13.914758 6.305131 30 C 5.915497 5.427852 6.690447 13.789893 6.207702 31 C 4.908432 4.873104 5.365947 12.571721 5.433825 32 H 2.101074 2.151185 6.371525 9.685088 1.081949 33 H 3.232397 2.149346 6.170080 12.300227 3.147146 34 H 3.262999 5.058673 1.906682 8.162999 4.411187 35 H 5.086796 6.131014 3.322074 10.947747 6.144431 36 H 6.909620 8.932963 3.350806 7.717451 8.208696 37 H 6.923226 9.125725 4.073562 5.635904 8.126713 38 H 8.111453 10.342208 5.835936 3.493279 9.153610 39 H 6.646579 8.714944 4.891962 3.494491 7.516722 40 H 5.143612 7.243629 2.525540 5.647321 6.242443 41 H 4.188411 4.577619 4.923455 10.698695 4.595731 42 H 7.122863 6.256764 8.280926 14.915693 7.130737 43 H 6.712463 6.093351 7.452642 14.704487 6.974844 44 H 3.262904 3.954965 4.085783 10.978677 4.118101 45 H 2.525568 4.187327 2.767142 9.223499 3.752847 46 H 5.648029 6.985958 2.990063 9.638147 6.684030 47 H 6.642926 7.932711 3.470417 10.546510 7.753034 48 H 6.086534 6.954895 4.179174 11.326855 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214618 4.789571 4.817663 3.915579 4.672505 18 C 6.681401 4.387817 4.270029 3.670743 4.346645 19 C 10.395030 8.971953 8.927801 8.919858 9.263328 20 C 7.400797 5.369038 5.282671 4.933504 5.478244 21 C 8.387329 6.411907 6.528205 6.146267 6.769019 22 C 9.269573 7.492005 7.594771 7.344562 7.885161 23 C 9.276121 7.683364 7.628819 7.543308 7.934234 24 C 8.393965 6.839694 6.597739 6.599002 6.872922 25 C 7.415408 5.641227 5.342551 5.237038 5.562484 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752900 3.588085 2.534632 3.622768 3.664270 28 C 4.416896 4.729875 3.809715 4.770088 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220190 6.637874 7.643570 33 H 1.081054 2.858610 3.601941 4.874273 5.925680 34 H 4.415400 2.666160 1.923664 2.470062 3.065413 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131701 5.747476 5.876953 4.951735 5.671632 37 H 8.626054 6.564978 6.820594 6.312870 7.046728 38 H 10.104601 8.352744 8.556312 8.275256 8.863518 39 H 8.646984 7.296856 6.938859 7.074687 7.214797 40 H 6.870145 5.155238 4.626965 4.613652 4.791246 41 H 4.048375 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056585 43 H 5.012778 5.081098 4.701141 5.099711 5.346365 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091923 4.227434 2.788686 2.170469 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865289 6.247887 5.756033 10.290126 6.762853 27 C 4.871988 7.236015 6.550081 10.519083 7.365224 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992574 8.553282 12.906813 9.546380 30 C 5.875479 8.224540 7.967912 12.730615 9.097340 31 C 4.534389 6.862917 6.616150 11.491485 7.769957 32 H 6.778158 7.957520 7.075141 8.929974 7.175055 33 H 5.731465 7.623081 7.225661 11.307627 8.093141 34 H 2.422942 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702967 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741411 2.729874 4.583037 2.163414 38 H 6.866377 5.069103 4.648070 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130613 6.268946 9.752244 6.897214 42 H 7.643354 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627037 9.876250 44 H 3.379663 5.139468 5.008726 9.885161 6.130623 45 H 2.556775 3.927361 3.540326 8.132677 4.485837 46 H 2.766980 4.796046 4.187498 8.573709 5.083856 47 H 2.690402 4.482078 4.395361 9.435932 5.582076 48 H 3.436364 5.706834 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077170 9.030879 7.922157 6.712044 27 C 8.697868 9.605003 9.358669 8.136347 7.052402 28 C 10.081114 10.988209 10.717047 9.472530 8.413230 29 C 10.846587 11.853361 11.708249 10.518028 9.377290 30 C 10.332272 11.439213 11.457121 10.361453 9.131465 31 C 8.978951 10.109905 10.189645 9.146671 7.884836 32 H 7.950977 8.403047 8.135527 7.371969 6.861315 33 H 9.105893 10.073200 10.138292 9.240121 8.181445 34 H 5.102805 5.998488 5.846028 4.729616 3.535352 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932183 4.252800 5.275718 5.289042 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039763 8.662337 7.388249 6.405633 42 H 11.923644 12.919309 12.745113 11.534180 10.415444 43 H 11.065154 12.224293 12.324939 11.274812 10.012105 44 H 7.095100 8.253840 8.567157 7.791016 6.554652 45 H 5.426173 6.526757 6.825628 6.107256 4.917472 46 H 6.440608 7.428214 7.307458 6.150568 4.919985 47 H 6.779515 7.936337 8.091871 7.127202 5.814826 48 H 7.831912 8.934953 8.934952 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615417 6.434902 7.196442 7.206176 33 H 3.175272 3.709764 4.123661 4.110911 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340636 9.143673 10.514306 11.166366 10.527558 38 H 10.055495 10.628999 12.014577 12.850469 12.390211 39 H 8.144264 8.173411 9.454855 10.592520 10.577955 40 H 5.893166 6.116860 7.454674 8.467403 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653387 4.731833 5.436317 5.219646 47 H 4.007287 4.726376 5.636929 5.956818 5.402242 48 H 2.666389 3.192214 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470694 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042235 4.992265 0.000000 35 H 2.835495 7.123684 4.774897 3.474305 0.000000 36 H 7.861100 8.762345 8.544075 5.215458 5.207899 37 H 9.150494 8.406342 9.278399 5.631149 6.818186 38 H 11.044661 9.158185 10.911162 7.021970 8.942640 39 H 9.440855 7.425857 9.519175 5.018954 8.084042 40 H 7.126626 6.496794 7.598615 2.751834 5.630520 41 H 3.369662 5.280052 4.272452 3.172680 4.523885 42 H 3.390750 7.977498 4.877986 6.933499 6.066761 43 H 2.136516 7.994205 4.119915 6.556855 4.579255 44 H 2.813419 5.156331 2.673258 3.645019 2.556161 45 H 4.109558 4.603397 3.784963 2.558643 3.023080 46 H 4.246823 7.427318 6.271338 2.645507 3.063039 47 H 4.425966 8.601981 6.839904 3.873590 2.512080 48 H 3.062084 7.887290 5.749835 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312180 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803778 10.085485 7.323712 5.425333 42 H 11.096165 12.249411 13.921802 11.567051 9.485210 43 H 9.734938 11.177493 13.144210 11.543316 9.235533 44 H 6.030348 7.107067 9.061095 8.306162 6.113439 45 H 4.832719 5.528824 7.345021 6.678448 4.606727 46 H 5.806963 6.876207 8.453114 6.377273 4.041472 47 H 5.372189 6.965002 8.865019 7.545884 5.158535 48 H 6.702985 8.111894 9.923974 8.087152 5.702624 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390403 6.054175 4.766647 4.410675 47 H 4.896081 6.869826 5.981178 4.904671 4.824808 48 H 3.557383 5.128042 4.538494 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609270210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000039 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3137 1508. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000063 0.000000731 0.000000409 2 9 0.000000378 0.000001089 0.000000680 3 9 -0.000000440 0.000000294 -0.000000165 4 8 -0.000000137 -0.000000110 -0.000000104 5 7 0.000000768 -0.000000171 0.000000406 6 7 0.000000686 -0.000000546 0.000000160 7 7 0.000001198 -0.000000513 0.000000340 8 7 -0.000000179 0.000000089 -0.000000181 9 7 -0.000000413 -0.000002090 -0.000001170 10 6 0.000000946 -0.000000833 0.000000196 11 6 0.000000816 -0.000000222 0.000000475 12 6 0.000000582 0.000000205 0.000000341 13 6 0.000000014 0.000000347 0.000000160 14 6 -0.000000196 0.000000569 0.000000179 15 6 -0.000000692 0.000000888 -0.000000017 16 6 -0.000000135 0.000000521 0.000000201 17 6 -0.000000102 0.000000354 0.000000117 18 6 -0.000000135 -0.000000025 -0.000000106 19 6 -0.000000485 -0.000001621 -0.000001100 20 6 -0.000000177 -0.000000471 -0.000000395 21 6 -0.000000004 -0.000000661 -0.000000199 22 6 0.000000014 -0.000001110 -0.000000550 23 6 -0.000000258 -0.000001346 -0.000000737 24 6 -0.000000459 -0.000001145 -0.000000619 25 6 -0.000000354 -0.000000737 -0.000000570 26 6 -0.000000019 0.000000522 0.000000165 27 6 -0.000000259 0.000000326 0.000000051 28 6 -0.000000330 0.000000533 0.000000091 29 6 -0.000000097 0.000000879 0.000000285 30 6 0.000000036 0.000001099 0.000000598 31 6 0.000000085 0.000000912 0.000000509 32 1 0.000001065 -0.000001166 0.000000083 33 1 0.000000956 0.000000215 0.000000608 34 1 -0.000000190 -0.000000121 -0.000000153 35 1 -0.000000026 0.000000976 0.000000406 36 1 -0.000000008 0.000000300 0.000000167 37 1 0.000000122 -0.000000465 -0.000000101 38 1 0.000000022 -0.000001178 -0.000000531 39 1 -0.000000644 -0.000001326 -0.000000973 40 1 -0.000000510 -0.000000606 -0.000000581 41 1 -0.000000378 0.000000043 -0.000000190 42 1 -0.000000182 0.000001035 0.000000348 43 1 0.000000185 0.000001405 0.000000724 44 1 0.000000672 0.000000484 0.000000617 45 1 0.000000548 0.000000062 0.000000315 46 1 -0.000000818 0.000000545 -0.000000223 47 1 -0.000000812 0.000001056 0.000000001 48 1 -0.000000717 0.000000985 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000041 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= -3.96D-11 DEPred=-1.65D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00256 0.00307 0.00401 0.00508 Eigenvalues --- 0.00798 0.00943 0.01193 0.01427 0.01624 Eigenvalues --- 0.01798 0.01921 0.02043 0.02069 0.02082 Eigenvalues --- 0.02129 0.02140 0.02168 0.02176 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02237 0.02253 0.02265 0.02302 0.02397 Eigenvalues --- 0.02486 0.02510 0.03119 0.04629 0.04642 Eigenvalues --- 0.04883 0.05105 0.05440 0.05539 0.05580 Eigenvalues --- 0.05767 0.05995 0.06611 0.06730 0.07107 Eigenvalues --- 0.07411 0.08538 0.08568 0.09839 0.12600 Eigenvalues --- 0.14954 0.15570 0.15809 0.15875 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16020 0.16101 0.16171 0.16861 0.18394 Eigenvalues --- 0.18881 0.19319 0.20688 0.22012 0.22099 Eigenvalues --- 0.22376 0.22934 0.23097 0.23369 0.23853 Eigenvalues --- 0.24016 0.24639 0.24740 0.24864 0.24972 Eigenvalues --- 0.25084 0.25137 0.25811 0.26078 0.26772 Eigenvalues --- 0.27434 0.29270 0.29448 0.29542 0.31151 Eigenvalues --- 0.32404 0.33482 0.34427 0.34478 0.34523 Eigenvalues --- 0.34581 0.34696 0.34817 0.35271 0.35337 Eigenvalues --- 0.35414 0.35454 0.35471 0.35491 0.35579 Eigenvalues --- 0.35692 0.35962 0.35983 0.36359 0.36750 Eigenvalues --- 0.39767 0.40289 0.40954 0.41809 0.42334 Eigenvalues --- 0.42876 0.44093 0.45368 0.45742 0.46551 Eigenvalues --- 0.46731 0.46816 0.47480 0.47553 0.47924 Eigenvalues --- 0.48006 0.48320 0.49134 0.50848 0.51554 Eigenvalues --- 0.52326 0.53645 0.54189 0.56070 0.59265 Eigenvalues --- 0.63286 0.67503 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.61317515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85177955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.652864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979606 6.699428 2 9 0 -1.992927 10.817316 2.790000 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083764 8.428167 4.480961 5 7 0 1.110817 11.214838 5.090535 6 7 0 2.125979 10.941478 5.938235 7 7 0 2.680515 12.652103 4.565137 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766340 4.199556 11.972100 10 6 0 3.039769 11.828156 5.583327 11 6 0 1.458935 12.232369 4.281673 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352562 8.344649 4.379815 15 6 0 -1.369932 7.119551 3.456026 16 6 0 -1.475389 7.895776 5.810368 17 6 0 -2.183657 7.277684 8.054406 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981160 4.681604 11.262026 20 6 0 0.123594 6.433525 8.681912 21 6 0 -0.110612 6.362684 10.063656 22 6 0 0.820002 5.786791 10.912808 23 6 0 2.016299 5.273469 10.389818 24 6 0 2.265874 5.345483 9.012168 25 6 0 1.325434 5.920785 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284521 1.974888 28 6 0 1.303363 9.709066 0.659848 29 6 0 0.339646 10.492819 0.044271 30 6 0 -0.778891 10.860403 0.785716 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997564 11.885212 6.083313 33 1 0 0.800417 12.633038 3.523717 34 1 0 0.898003 7.980133 5.330228 35 1 0 -2.210838 8.979668 4.144134 36 1 0 -2.733852 7.070067 8.960988 37 1 0 -1.020704 6.776030 10.485696 38 1 0 0.630804 5.739475 11.979770 39 1 0 3.190805 4.948454 8.607671 40 1 0 1.513915 5.969642 7.105314 41 1 0 1.961098 8.671641 2.422042 42 1 0 0.462828 10.805708 -0.986430 43 1 0 -1.565316 11.471705 0.356967 44 1 0 -0.941790 11.087789 4.836459 45 1 0 -0.251482 10.115239 6.146727 46 1 0 -0.490350 6.497011 3.635666 47 1 0 -2.265416 6.519784 3.637638 48 1 0 -1.371620 7.427556 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447157 3.883776 5.610028 2.852691 0.000000 6 N 5.939287 5.185768 6.194629 3.086517 1.350509 7 N 7.633136 5.325281 5.678065 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385321 9 N 9.349189 12.699404 13.140764 9.010800 10.179485 10 C 7.219426 5.844014 6.182428 4.074443 2.083232 11 C 6.595987 4.017812 5.281638 3.827848 1.345665 12 C 4.088693 3.015325 5.833804 2.422630 1.446345 13 C 4.036802 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715527 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233895 7.161979 2.932580 4.268816 17 C 1.714619 6.346601 9.525983 4.976862 5.927838 18 C 2.543211 6.359077 8.775228 4.071885 5.348034 19 C 8.188817 11.582907 12.241453 7.976195 9.179794 20 C 3.982842 7.642769 9.471577 4.748527 6.060821 21 C 4.699232 8.734583 10.828702 6.071181 7.054588 22 C 6.073791 9.959858 11.624016 6.958095 7.965370 23 C 6.764639 10.225721 11.203592 6.762864 8.012625 24 C 6.297183 9.316315 9.898065 5.606439 7.152810 25 C 4.981852 7.997009 8.961785 4.468583 6.129252 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036067 4.683525 29 C 7.844186 3.617350 2.352990 4.949821 5.155657 30 C 6.931968 2.343692 3.610253 4.800010 4.714667 31 C 5.611593 1.354404 4.068872 3.688157 3.682271 32 H 8.007337 6.918981 6.822180 4.796762 3.125431 33 H 6.776548 3.411445 5.104303 4.321752 2.136015 34 H 4.098935 4.781197 5.739751 0.978005 3.250547 35 H 2.845900 2.293058 6.231634 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040634 6.851351 37 H 4.423416 8.746482 11.360317 6.573825 7.304393 38 H 6.770045 10.822214 12.672826 7.979121 8.813147 39 H 7.122443 9.754994 9.734842 5.794631 7.480919 40 H 4.926433 7.376979 7.951926 3.621685 5.633285 41 H 6.560959 4.513716 2.589530 2.251254 3.783079 42 H 8.877646 4.504696 2.597853 5.994216 6.125094 43 H 7.374418 2.555528 4.510091 5.769582 5.443743 44 H 4.150519 2.316472 6.159690 3.361969 2.072170 45 H 3.497461 3.846188 6.772742 2.721005 2.044631 46 H 4.208447 4.651658 5.471226 2.630916 5.190209 47 H 3.463486 4.388795 6.572839 3.945900 5.962666 48 H 4.611362 3.467376 4.882057 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446438 0.000000 9 N 9.195206 11.291043 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976966 0.000000 11 C 2.203530 1.322417 5.676943 11.357503 2.087278 12 C 2.435018 3.603345 3.376482 10.049095 3.473956 13 C 3.297849 4.422836 2.970392 10.011490 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172146 10.364901 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760519 7.355080 18 C 5.253641 7.379259 1.378673 6.862442 6.561254 19 C 8.261967 10.414776 6.486625 1.163221 9.128212 20 C 5.644374 7.883933 2.462906 5.393102 6.870760 21 C 6.556431 8.808001 3.732667 4.832395 7.737546 22 C 7.281672 9.533464 4.877861 3.510317 8.356364 23 C 7.207978 9.424029 5.089848 2.592209 8.192299 24 C 6.386219 8.563568 4.252124 3.510804 7.374341 25 C 5.553143 7.755995 2.871228 4.833460 6.673572 26 C 4.022950 4.382452 4.426895 11.345027 4.658967 27 C 4.396856 4.502873 5.181690 11.508517 4.787255 28 C 5.482418 5.080285 6.531170 12.821388 5.634385 29 C 6.175038 5.529955 7.207921 13.914758 6.305152 30 C 5.915513 5.427863 6.690447 13.789894 6.207719 31 C 4.908444 4.873113 5.365948 12.571723 5.433838 32 H 2.101074 2.151185 6.371513 9.685070 1.081949 33 H 3.232396 2.149346 6.170078 12.300223 3.147146 34 H 3.262999 5.058657 1.906682 8.163001 4.411178 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909618 8.932973 3.350807 7.717456 8.208696 37 H 6.923292 9.125803 4.073572 5.635902 8.126785 38 H 8.111506 10.342269 5.835941 3.493278 9.153667 39 H 6.646508 8.714853 4.891956 3.494492 7.516632 40 H 5.143525 7.243530 2.525530 5.647320 6.242343 41 H 4.188431 4.577607 4.923454 10.698694 4.595742 42 H 7.122884 6.256772 8.280926 14.915694 7.130759 43 H 6.712477 6.093366 7.452643 14.704489 6.974862 44 H 3.262901 3.954970 4.085792 10.978689 4.118102 45 H 2.525562 4.187328 2.767147 9.223512 3.752843 46 H 5.648034 6.985947 2.990063 9.638145 6.684027 47 H 6.642927 7.932706 3.470416 10.546506 7.753032 48 H 6.086542 6.954891 4.179175 11.326854 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681405 4.387827 4.270033 3.670743 4.346643 19 C 10.395025 8.971962 8.927803 8.919858 9.263326 20 C 7.400800 5.369048 5.282675 4.933505 5.478242 21 C 8.387372 6.411947 6.528227 6.146273 6.769011 22 C 9.269609 7.492040 7.594789 7.344567 7.885154 23 C 9.276119 7.683373 7.628823 7.543309 7.934232 24 C 8.393922 6.839677 6.597726 6.598998 6.872926 25 C 7.415363 5.641206 5.342535 5.237033 5.562490 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588086 2.534632 3.622767 3.664267 28 C 4.416885 4.729876 3.809715 4.770086 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424439 4.633990 31 C 3.675737 3.114045 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874269 5.925668 34 H 4.415384 2.666160 1.923663 2.470061 3.065414 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626132 6.565042 6.820629 6.312882 7.046717 38 H 10.104661 8.352793 8.556339 8.275264 8.863507 39 H 8.646909 7.296820 6.938834 7.074679 7.214806 40 H 6.870060 5.155187 4.626929 4.613642 4.791260 41 H 4.048355 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176490 6.056581 43 H 5.012785 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091910 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290128 6.762855 27 C 4.871987 7.236016 6.550082 10.519083 7.365225 28 C 6.126772 8.529385 7.903098 11.853124 8.744972 29 C 6.579275 8.992576 8.553283 12.906814 9.546381 30 C 5.875479 8.224542 7.967914 12.730617 9.097342 31 C 4.534389 6.862921 6.616153 11.491488 7.769960 32 H 6.778149 7.957513 7.075132 8.929955 7.175044 33 H 5.731467 7.623100 7.225670 11.307624 8.093147 34 H 2.422941 4.172675 3.157570 7.099723 3.771670 35 H 2.119445 4.264706 4.333195 9.802785 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741403 2.729876 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787646 8.671978 13.627040 9.876253 44 H 3.379671 5.139486 5.008741 9.885173 6.130639 45 H 2.556775 3.927373 3.540338 8.132690 4.485852 46 H 2.766980 4.796041 4.187495 8.573707 5.083853 47 H 2.690401 4.482069 4.395355 9.435929 5.582070 48 H 3.436364 5.706829 5.403153 10.241445 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030881 7.922143 6.712028 27 C 8.697885 9.605018 9.358670 8.136332 7.052385 28 C 10.081131 10.988224 10.717048 9.472515 8.413213 29 C 10.846604 11.853377 11.708250 10.518013 9.377274 30 C 10.332291 11.439230 11.457124 10.361441 9.131451 31 C 8.978970 10.109923 10.189648 9.146659 7.884822 32 H 7.951009 8.403074 8.135511 7.371906 6.861251 33 H 9.105938 10.073239 10.138292 9.240082 8.181405 34 H 5.102822 5.998503 5.846030 4.729602 3.535334 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247275 9.039777 8.662337 7.388233 6.405615 42 H 11.923661 12.919324 12.745114 11.534166 10.415429 43 H 11.065173 12.224310 12.324942 11.274800 10.012091 44 H 7.095144 8.253878 8.567170 7.791004 6.554636 45 H 5.426218 6.526796 6.825642 6.107242 4.917453 46 H 6.440598 7.428205 7.307456 6.150574 4.919993 47 H 6.779496 7.936320 8.091867 7.127212 5.814837 48 H 7.831907 8.934948 8.934951 7.822165 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626977 5.615437 6.434928 7.196469 7.206198 33 H 3.175252 3.709731 4.123628 4.110887 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340670 9.143704 10.514336 11.166397 10.527592 38 H 10.055520 10.629023 12.014600 12.850494 12.390237 39 H 8.144238 8.173382 9.454827 10.592493 10.577930 40 H 5.893132 6.116824 7.454640 8.467371 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926268 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434913 5.042227 4.992247 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861103 8.762340 8.544099 5.215459 5.207898 37 H 9.150529 8.406410 9.278479 5.631177 6.818200 38 H 11.044687 9.158240 10.911224 7.021991 8.942649 39 H 9.440830 7.425756 9.519105 5.018929 8.084033 40 H 7.126595 6.496688 7.598537 2.751791 5.630509 41 H 3.369662 5.280070 4.272415 3.172680 4.523885 42 H 3.390750 7.977528 4.877963 6.933499 6.066761 43 H 2.136516 7.994227 4.119914 6.556854 4.579255 44 H 2.813416 5.156330 2.673269 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023074 46 H 4.246820 7.427318 6.271318 2.645509 3.063039 47 H 4.425964 8.601980 6.839896 3.873590 2.512080 48 H 3.062081 7.887297 5.749820 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803806 10.085507 7.323681 5.425294 42 H 11.096166 12.249442 13.921827 11.567023 9.485179 43 H 9.734941 11.177527 13.144236 11.543292 9.235505 44 H 6.030367 7.107136 9.061148 8.306131 6.113397 45 H 4.832732 5.528894 7.345075 6.678417 4.606679 46 H 5.806957 6.876194 8.453101 6.377285 4.041492 47 H 5.372178 6.964974 8.864995 7.545903 5.158564 48 H 6.702979 8.111887 9.923966 8.087158 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869822 5.981175 4.904674 4.824806 48 H 3.557382 5.128038 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609083690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000010 0.000000734 0.000000353 2 9 0.000000262 0.000001135 0.000000688 3 9 -0.000000525 0.000000334 -0.000000108 4 8 -0.000000072 -0.000000015 -0.000000341 5 7 0.000000542 -0.000000085 0.000000141 6 7 0.000001085 -0.000000733 0.000000465 7 7 0.000000823 -0.000000714 0.000000370 8 7 -0.000000155 0.000000036 -0.000000007 9 7 -0.000000364 -0.000002103 -0.000001129 10 6 0.000000933 -0.000000725 0.000000065 11 6 0.000001228 0.000000158 0.000000487 12 6 0.000000453 -0.000000017 0.000000322 13 6 0.000000077 0.000000422 0.000000208 14 6 -0.000000185 0.000000621 0.000000212 15 6 -0.000000663 0.000000801 0.000000028 16 6 -0.000000286 0.000000506 -0.000000037 17 6 0.000000079 0.000000341 -0.000000011 18 6 -0.000000195 -0.000000151 0.000000240 19 6 -0.000000421 -0.000001699 -0.000001043 20 6 -0.000000189 -0.000000439 -0.000000295 21 6 -0.000000031 -0.000000605 -0.000000470 22 6 -0.000000031 -0.000001031 -0.000000548 23 6 -0.000000311 -0.000001310 -0.000000689 24 6 -0.000000512 -0.000001154 -0.000000844 25 6 -0.000000438 -0.000000744 -0.000000483 26 6 -0.000000026 0.000000512 0.000000320 27 6 -0.000000097 0.000000291 -0.000000098 28 6 -0.000000336 0.000000538 0.000000049 29 6 -0.000000129 0.000000892 0.000000380 30 6 0.000000156 0.000001073 0.000000455 31 6 0.000000012 0.000001026 0.000000373 32 1 0.000001027 -0.000001187 0.000000066 33 1 0.000000933 0.000000151 0.000000665 34 1 -0.000000233 -0.000000215 0.000000024 35 1 -0.000000050 0.000000996 0.000000408 36 1 0.000000100 0.000000315 0.000000145 37 1 0.000000173 -0.000000405 -0.000000109 38 1 0.000000060 -0.000001145 -0.000000489 39 1 -0.000000640 -0.000001380 -0.000000956 40 1 -0.000000543 -0.000000644 -0.000000597 41 1 -0.000000345 0.000000018 -0.000000163 42 1 -0.000000182 0.000001017 0.000000400 43 1 0.000000192 0.000001387 0.000000758 44 1 0.000000645 0.000000498 0.000000544 45 1 0.000000548 0.000000068 0.000000433 46 1 -0.000000825 0.000000548 -0.000000229 47 1 -0.000000834 0.000001055 0.000000009 48 1 -0.000000721 0.000001028 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000064 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= -2.46D-11 DEPred=-1.65D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00272 0.00302 0.00402 0.00475 Eigenvalues --- 0.00803 0.00947 0.01217 0.01421 0.01626 Eigenvalues --- 0.01797 0.01922 0.02045 0.02069 0.02081 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02238 0.02254 0.02266 0.02302 0.02399 Eigenvalues --- 0.02486 0.02513 0.03126 0.04631 0.04643 Eigenvalues --- 0.04921 0.05110 0.05434 0.05539 0.05583 Eigenvalues --- 0.05734 0.06020 0.06640 0.06730 0.07102 Eigenvalues --- 0.07409 0.08531 0.08563 0.09851 0.12596 Eigenvalues --- 0.14957 0.15566 0.15821 0.15872 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16020 0.16103 0.16167 0.16850 0.18475 Eigenvalues --- 0.18885 0.19321 0.20734 0.22017 0.22150 Eigenvalues --- 0.22463 0.22938 0.23106 0.23363 0.23863 Eigenvalues --- 0.24013 0.24661 0.24743 0.24866 0.24974 Eigenvalues --- 0.25084 0.25134 0.25808 0.26084 0.26766 Eigenvalues --- 0.27438 0.29245 0.29445 0.29544 0.31141 Eigenvalues --- 0.32409 0.33474 0.34438 0.34481 0.34526 Eigenvalues --- 0.34604 0.34695 0.34819 0.35286 0.35338 Eigenvalues --- 0.35414 0.35453 0.35472 0.35492 0.35585 Eigenvalues --- 0.35697 0.35966 0.35981 0.36374 0.36755 Eigenvalues --- 0.39770 0.40294 0.40944 0.41809 0.42336 Eigenvalues --- 0.42859 0.44198 0.45361 0.45767 0.46565 Eigenvalues --- 0.46727 0.46818 0.47475 0.47547 0.47928 Eigenvalues --- 0.48012 0.48353 0.49133 0.50869 0.51594 Eigenvalues --- 0.52430 0.53681 0.54190 0.56054 0.59247 Eigenvalues --- 0.63213 0.67552 1.25916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.56709652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81905290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 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2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 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2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 -0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.568033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979606 6.699424 2 9 0 -1.992927 10.817308 2.789999 3 9 0 2.391732 9.344677 -0.041135 4 8 0 1.083768 8.428163 4.480962 5 7 0 1.110805 11.214841 5.090537 6 7 0 2.125983 10.941479 5.938217 7 7 0 2.680476 12.652138 4.565145 8 7 0 -0.489386 7.380076 6.492346 9 7 0 3.766330 4.199542 11.972101 10 6 0 3.039755 11.828176 5.583314 11 6 0 1.458898 12.232394 4.281690 12 6 0 -0.109656 10.439069 5.114311 13 6 0 -0.053138 9.196320 4.182763 14 6 0 -1.352557 8.344638 4.379810 15 6 0 -1.369919 7.119540 3.456020 16 6 0 -1.475386 7.895765 5.810363 17 6 0 -2.183653 7.277688 8.054405 18 6 0 -0.864062 7.030347 7.772207 19 6 0 2.981152 4.681592 11.262026 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110583 6.362744 10.063662 22 6 0 0.820028 5.786848 10.912815 23 6 0 2.016294 5.273461 10.389817 24 6 0 2.265842 5.345413 9.012159 25 6 0 1.325404 5.920719 8.171868 26 6 0 0.072060 9.645870 2.730915 27 6 0 1.188591 9.284529 1.974893 28 6 0 1.303375 9.709079 0.659855 29 6 0 0.339657 10.492830 0.044277 30 6 0 -0.778884 10.860406 0.785720 31 6 0 -0.891556 10.436085 2.100027 32 1 0 3.997557 11.885236 6.083288 33 1 0 0.800364 12.633068 3.523751 34 1 0 0.898008 7.980125 5.330226 35 1 0 -2.210834 8.979655 4.144125 36 1 0 -2.733845 7.070075 8.960989 37 1 0 -1.020649 6.776142 10.485705 38 1 0 0.630854 5.739581 11.979783 39 1 0 3.190748 4.948334 8.607657 40 1 0 1.513863 5.969530 7.105298 41 1 0 1.961109 8.671651 2.422047 42 1 0 0.462841 10.805722 -0.986422 43 1 0 -1.565310 11.471706 0.356970 44 1 0 -0.941800 11.087773 4.836468 45 1 0 -0.251479 10.115225 6.146731 46 1 0 -0.490336 6.497003 3.635663 47 1 0 -2.265402 6.519772 3.637627 48 1 0 -1.371603 7.427547 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927679 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246578 4.795845 0.000000 5 N 5.447145 3.883768 5.610021 2.852698 0.000000 6 N 5.939289 5.185761 6.194598 3.086513 1.350509 7 N 7.633123 5.325264 5.678071 4.516473 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385328 9 N 9.349188 12.699404 13.140768 9.010801 10.179497 10 C 7.219424 5.844001 6.182405 4.074451 2.083232 11 C 6.595968 4.017798 5.281657 3.827872 1.345665 12 C 4.088678 3.015327 5.833803 2.422630 1.446345 13 C 4.036797 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715536 3.808571 5.597441 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714620 6.346594 9.525983 4.976860 5.927828 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188815 11.582906 12.241455 7.976195 9.179805 20 C 3.982842 7.642766 9.471578 4.748526 6.060822 21 C 4.699233 8.734560 10.828686 6.071160 7.054546 22 C 6.073792 9.959839 11.624002 6.958078 7.965337 23 C 6.764638 10.225719 11.203595 6.762864 8.012633 24 C 6.297180 9.316331 9.898086 5.606460 7.152861 25 C 4.981849 7.997026 8.961806 4.468608 6.129306 26 C 5.268033 2.374853 3.627100 2.359879 3.018025 27 C 6.424978 3.624343 2.348518 2.650421 3.665978 28 C 7.595434 4.078148 1.344877 4.036066 4.683518 29 C 7.844184 3.617350 2.352990 4.949820 5.155648 30 C 6.931964 2.343692 3.610253 4.800010 4.714658 31 C 5.611588 1.354404 4.068872 3.688158 3.682263 32 H 8.007340 6.918967 6.822146 4.796766 3.125431 33 H 6.776519 3.411429 5.104349 4.321782 2.136015 34 H 4.098934 4.781199 5.739750 0.978006 3.250557 35 H 2.845899 2.293058 6.231634 3.357381 4.114006 36 H 2.448587 7.257537 10.605829 6.040631 6.851338 37 H 4.423418 8.746441 11.360285 6.573788 7.304313 38 H 6.770048 10.822184 12.672801 7.979094 8.813090 39 H 7.122439 9.755024 9.734879 5.794669 7.481003 40 H 4.926426 7.377014 7.951967 3.621740 5.633384 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597852 5.994215 6.125084 43 H 7.374413 2.555528 4.510091 5.769582 5.443732 44 H 4.150494 2.316474 6.159694 3.361969 2.072169 45 H 3.497450 3.846195 6.772739 2.721002 2.044632 46 H 4.208455 4.651662 5.471235 2.630915 5.190213 47 H 3.463499 4.388797 6.572844 3.945899 5.962667 48 H 4.611370 3.467381 4.882061 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453179 6.446454 0.000000 9 N 9.195227 11.291079 7.632472 0.000000 10 C 1.321805 1.358184 5.750371 9.977002 0.000000 11 C 2.203531 1.322417 5.676953 11.357525 2.087278 12 C 2.435020 3.603345 3.376480 10.049092 3.473957 13 C 3.297843 4.422843 2.970392 10.011490 4.295835 14 C 4.612207 5.903750 2.477550 10.051254 5.733748 15 C 5.743679 6.945898 3.172143 10.364896 6.792780 16 C 4.718324 6.437767 1.305080 8.894081 5.991820 17 C 6.039419 8.044837 2.306741 7.760517 7.355081 18 C 5.253650 7.379264 1.378673 6.862441 6.561266 19 C 8.261987 10.414808 6.486624 1.163221 9.128245 20 C 5.644386 7.883945 2.462905 5.393101 6.870778 21 C 6.556397 8.807962 3.732661 4.832395 7.737513 22 C 7.281646 9.533436 4.877857 3.510317 8.356340 23 C 7.207996 9.424056 5.089847 2.592210 8.192328 24 C 6.386285 8.563649 4.252128 3.510803 7.374425 25 C 5.553211 7.756074 2.871234 4.833460 6.673655 26 C 4.022933 4.382452 4.426896 11.345027 4.658955 27 C 4.396832 4.502880 5.181691 11.508519 4.787239 28 C 5.482390 5.080285 6.531171 12.821390 5.634363 29 C 6.175013 5.529946 7.207922 13.914760 6.305126 30 C 5.915493 5.427848 6.690447 13.789895 6.207697 31 C 4.908428 4.873101 5.365948 12.571723 5.433821 32 H 2.101074 2.151185 6.371534 9.685116 1.081949 33 H 3.232397 2.149346 6.170084 12.300241 3.147145 34 H 3.263004 5.058681 1.906683 8.163001 4.411194 35 H 5.086797 6.131013 3.322074 10.947747 6.144431 36 H 6.909620 8.932959 3.350806 7.717450 8.208695 37 H 6.923220 9.125716 4.073561 5.635904 8.126707 38 H 8.111454 10.342208 5.835935 3.493278 9.153612 39 H 6.646610 8.714980 4.891962 3.494491 7.516760 40 H 5.143641 7.243661 2.525541 5.647321 6.242477 41 H 4.188408 4.577624 4.923457 10.698697 4.595731 42 H 7.122857 6.256761 8.280927 14.915695 7.130732 43 H 6.712459 6.093345 7.452642 14.704490 6.974838 44 H 3.262905 3.954964 4.085783 10.978682 4.118101 45 H 2.525569 4.187327 2.767144 9.223504 3.752847 46 H 5.648030 6.985963 2.990059 9.638139 6.684033 47 H 6.642927 7.932713 3.470415 10.546502 7.753035 48 H 6.086533 6.954896 4.179172 11.326849 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214615 4.789567 4.817661 3.915579 4.672507 18 C 6.681403 4.387816 4.270029 3.670742 4.346645 19 C 10.395045 8.971959 8.927803 8.919857 9.263322 20 C 7.400804 5.369040 5.282672 4.933504 5.478242 21 C 8.387328 6.411904 6.528203 6.146266 6.769018 22 C 9.269576 7.492004 7.594770 7.344561 7.885159 23 C 9.276134 7.683368 7.628821 7.543307 7.934229 24 C 8.393986 6.839704 6.597744 6.599002 6.872915 25 C 7.415427 5.641237 5.342557 5.237038 5.562478 26 C 3.319387 2.518484 1.525002 2.538029 2.997903 27 C 3.752904 3.588085 2.534632 3.622768 3.664271 28 C 4.416899 4.729875 3.809715 4.770088 4.655185 29 C 4.715342 5.090188 4.354571 5.125930 5.093301 30 C 4.371707 4.400237 3.851725 4.424440 4.633994 31 C 3.675733 3.114046 2.564712 3.127952 3.614833 32 H 3.132262 4.460887 5.220191 6.637875 7.643572 33 H 1.081054 2.858610 3.601944 4.874273 5.925682 34 H 4.415406 2.666161 1.923663 2.470061 3.065411 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131696 5.747471 5.876952 4.951735 5.671634 37 H 8.626044 6.564969 6.820588 6.312868 7.046729 38 H 10.104599 8.352740 8.556309 8.275255 8.863516 39 H 8.647012 7.296870 6.938867 7.074687 7.214789 40 H 6.870171 5.155253 4.626974 4.613653 4.791238 41 H 4.048380 3.828854 2.726278 3.862662 3.817577 42 H 5.548019 6.138495 5.438463 6.176491 6.056586 43 H 5.012774 5.081098 4.701141 5.099711 5.346366 44 H 2.716853 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177360 2.733014 4.179110 46 H 6.091926 4.227434 2.788687 2.170469 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883060 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371908 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028507 2.502836 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452344 2.424900 23 C 6.327695 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944591 3.764676 2.452392 2.425339 25 C 4.161964 3.764126 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290128 6.762853 27 C 4.871988 7.236015 6.550082 10.519085 7.365225 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579276 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224538 7.967912 12.730617 9.097340 31 C 4.534388 6.862916 6.616150 11.491488 7.769957 32 H 6.778161 7.957522 7.075149 8.929999 7.175069 33 H 5.731463 7.623076 7.225661 11.307639 8.093146 34 H 2.422942 4.172673 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828993 2.741413 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187489 5.883550 4.634031 2.675959 3.408626 40 H 3.784555 4.035307 2.687867 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752245 6.897215 42 H 7.643353 10.059200 9.629523 13.923769 10.616396 43 H 6.521880 8.787641 8.671975 13.627039 9.876251 44 H 3.379659 5.139461 5.008723 9.885165 6.130624 45 H 2.556774 3.927357 3.540325 8.132681 4.485839 46 H 2.766980 4.796048 4.187496 8.573702 5.083852 47 H 2.690402 4.482081 4.395360 9.435926 5.582073 48 H 3.436364 5.706836 5.403154 10.241441 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036259 9.077169 9.030880 7.922161 6.712049 27 C 8.697866 9.605002 9.358671 8.136352 7.052407 28 C 10.081113 10.988208 10.717049 9.472535 8.413234 29 C 10.846585 11.853360 11.708251 10.518032 9.377294 30 C 10.332270 11.439212 11.457123 10.361458 9.131469 31 C 8.978949 10.109904 10.189647 9.146676 7.884840 32 H 7.950982 8.403056 8.135550 7.372002 6.861343 33 H 9.105890 10.073202 10.138303 9.240139 8.181461 34 H 5.102803 5.998487 5.846030 4.729621 3.535358 35 H 6.804424 8.074361 8.403163 7.546264 6.171287 36 H 2.932185 4.252801 5.275717 5.289040 4.291997 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247257 9.039762 8.662339 7.388254 6.405638 42 H 11.923642 12.919308 12.745115 11.534184 10.415448 43 H 11.065152 12.224292 12.324940 11.274816 10.012109 44 H 7.095095 8.253838 8.567160 7.791024 6.554659 45 H 5.426169 6.526755 6.825632 6.107265 4.917481 46 H 6.440606 7.428211 7.307452 6.150560 4.919977 47 H 6.779515 7.936335 8.091865 7.127193 5.814817 48 H 7.831911 8.934951 8.934947 7.822155 6.539942 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626961 5.615415 6.434897 7.196435 7.206170 33 H 3.175275 3.709771 4.123668 4.110914 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302168 8.312331 9.600642 10.033415 9.220820 37 H 8.340631 9.143668 10.514302 11.166361 10.527553 38 H 10.055492 10.628996 12.014574 12.850466 12.390209 39 H 8.144272 8.173419 9.454862 10.592527 10.577962 40 H 5.893174 6.116869 7.454681 8.467410 8.313509 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997358 4.938189 4.996117 4.060394 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324187 3.653389 4.731835 5.436320 5.219648 47 H 4.007287 4.726377 5.636930 5.956819 5.402242 48 H 2.666390 3.192214 3.926271 4.231997 3.842711 31 32 33 34 35 31 C 0.000000 32 H 6.470690 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042241 4.992271 0.000000 35 H 2.835494 7.123684 4.774894 3.474304 0.000000 36 H 7.861098 8.762346 8.544068 5.215457 5.207899 37 H 9.150489 8.406337 9.278388 5.631144 6.818185 38 H 11.044658 9.158189 10.911159 7.021967 8.942640 39 H 9.440862 7.425900 9.519200 5.018961 8.084043 40 H 7.126633 6.496831 7.598638 2.751846 5.630521 41 H 3.369662 5.280051 4.272460 3.172680 4.523885 42 H 3.390750 7.977491 4.877989 6.933499 6.066760 43 H 2.136516 7.994198 4.119912 6.556854 4.579254 44 H 2.813420 5.156331 2.673257 3.645019 2.556159 45 H 4.109558 4.603397 3.784962 2.558643 3.023082 46 H 4.246825 7.427321 6.271342 2.645504 3.063039 47 H 4.425967 8.601984 6.839904 3.873588 2.512079 48 H 3.062085 7.887290 5.749837 3.741397 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712169 2.456459 0.000000 39 H 6.302971 4.960223 4.307014 0.000000 40 H 4.764222 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803773 10.085482 7.323720 5.425342 42 H 11.096164 12.249406 13.921799 11.567057 9.485217 43 H 9.734936 11.177488 13.144207 11.543323 9.235539 44 H 6.030340 7.107057 9.061090 8.306174 6.113451 45 H 4.832714 5.528814 7.345017 6.678461 4.606742 46 H 5.806965 6.876207 8.453112 6.377262 4.041462 47 H 5.372193 6.965006 8.865019 7.545872 5.158523 48 H 6.702987 8.111894 9.923972 8.087144 5.702617 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482629 5.996550 4.538950 0.000000 45 H 4.566479 7.202008 6.089953 1.771774 0.000000 46 H 3.494501 6.390405 6.054177 4.766646 4.410674 47 H 4.896082 6.869826 5.981178 4.904669 4.824809 48 H 3.557383 5.128043 4.538496 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607247086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000038 0.000009 -0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2396 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000052 0.000000708 0.000000466 2 9 0.000000414 0.000001077 0.000000654 3 9 -0.000000402 0.000000284 -0.000000196 4 8 -0.000000108 -0.000000111 -0.000000173 5 7 0.000000715 -0.000000248 0.000000467 6 7 0.000000631 -0.000000459 0.000000110 7 7 0.000001357 -0.000000489 0.000000339 8 7 -0.000000207 0.000000125 -0.000000298 9 7 -0.000000476 -0.000002055 -0.000001227 10 6 0.000000921 -0.000000853 0.000000188 11 6 0.000000724 -0.000000311 0.000000555 12 6 0.000000671 0.000000222 0.000000299 13 6 0.000000005 0.000000450 0.000000140 14 6 -0.000000216 0.000000508 0.000000177 15 6 -0.000000698 0.000000914 0.000000004 16 6 -0.000000072 0.000000456 0.000000293 17 6 -0.000000182 0.000000391 0.000000078 18 6 -0.000000120 -0.000000004 -0.000000141 19 6 -0.000000343 -0.000001691 -0.000000978 20 6 -0.000000164 -0.000000467 -0.000000420 21 6 -0.000000047 -0.000000655 -0.000000167 22 6 0.000000002 -0.000001109 -0.000000549 23 6 -0.000000275 -0.000001346 -0.000000715 24 6 -0.000000474 -0.000001126 -0.000000663 25 6 -0.000000327 -0.000000734 -0.000000626 26 6 -0.000000001 0.000000511 0.000000141 27 6 -0.000000286 0.000000320 0.000000092 28 6 -0.000000366 0.000000535 0.000000126 29 6 -0.000000070 0.000000883 0.000000256 30 6 0.000000013 0.000001095 0.000000646 31 6 0.000000063 0.000000905 0.000000531 32 1 0.000001075 -0.000001163 0.000000081 33 1 0.000000930 0.000000251 0.000000573 34 1 -0.000000182 -0.000000162 -0.000000080 35 1 -0.000000020 0.000000985 0.000000406 36 1 -0.000000018 0.000000293 0.000000184 37 1 0.000000118 -0.000000472 -0.000000102 38 1 0.000000011 -0.000001181 -0.000000520 39 1 -0.000000631 -0.000001322 -0.000000980 40 1 -0.000000512 -0.000000600 -0.000000569 41 1 -0.000000389 0.000000046 -0.000000187 42 1 -0.000000180 0.000001037 0.000000338 43 1 0.000000178 0.000001410 0.000000718 44 1 0.000000679 0.000000482 0.000000632 45 1 0.000000556 0.000000085 0.000000291 46 1 -0.000000819 0.000000554 -0.000000223 47 1 -0.000000811 0.000001048 -0.000000006 48 1 -0.000000717 0.000000984 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000618 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 0.000000057 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 1.91D-11 DEPred=-2.57D-11 R=-7.44D-01 Trust test=-7.44D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00255 0.00307 0.00400 0.00510 Eigenvalues --- 0.00796 0.00942 0.01192 0.01432 0.01624 Eigenvalues --- 0.01798 0.01921 0.02043 0.02069 0.02081 Eigenvalues --- 0.02129 0.02140 0.02168 0.02176 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02238 0.02253 0.02265 0.02302 0.02396 Eigenvalues --- 0.02486 0.02511 0.03119 0.04629 0.04640 Eigenvalues --- 0.04881 0.05106 0.05443 0.05539 0.05580 Eigenvalues --- 0.05767 0.05999 0.06610 0.06731 0.07110 Eigenvalues --- 0.07412 0.08534 0.08568 0.09842 0.12599 Eigenvalues --- 0.14948 0.15566 0.15807 0.15869 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16020 0.16103 0.16176 0.16863 0.18400 Eigenvalues --- 0.18864 0.19331 0.20680 0.22010 0.22086 Eigenvalues --- 0.22382 0.22937 0.23090 0.23370 0.23853 Eigenvalues --- 0.24013 0.24645 0.24743 0.24862 0.24978 Eigenvalues --- 0.25084 0.25139 0.25812 0.26074 0.26768 Eigenvalues --- 0.27426 0.29281 0.29448 0.29546 0.31154 Eigenvalues --- 0.32397 0.33496 0.34422 0.34477 0.34523 Eigenvalues --- 0.34583 0.34695 0.34817 0.35273 0.35339 Eigenvalues --- 0.35414 0.35452 0.35472 0.35491 0.35583 Eigenvalues --- 0.35691 0.35961 0.35990 0.36359 0.36767 Eigenvalues --- 0.39757 0.40294 0.40908 0.41801 0.42335 Eigenvalues --- 0.42876 0.44119 0.45369 0.45736 0.46560 Eigenvalues --- 0.46732 0.46819 0.47474 0.47558 0.47930 Eigenvalues --- 0.48012 0.48349 0.49127 0.50844 0.51526 Eigenvalues --- 0.52349 0.53661 0.54183 0.56081 0.59267 Eigenvalues --- 0.63333 0.67523 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.35658561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85987834D-03 Quartic linear search produced a step of -0.72011. Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 -0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 -0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 -0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 -0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 -0.00000 0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 -0.00000 0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 0.00000 2.49901 R13 2.46624 -0.00000 -0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 -0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 -0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 -0.00000 0.00000 0.00000 2.06186 R20 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R21 2.95951 0.00000 -0.00000 0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 -0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 -0.00000 0.00000 2.65064 R35 2.61763 0.00000 -0.00000 0.00000 -0.00000 2.61763 R36 2.05036 0.00000 -0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 0.00000 2.65111 R38 2.04967 -0.00000 -0.00000 0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R42 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 -0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62035 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 0.00000 1.56435 A2 1.85589 -0.00000 -0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91335 A4 2.11229 -0.00000 -0.00000 0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 -0.00000 0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 -0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 -0.00000 0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 0.00000 2.14612 A14 2.20849 -0.00000 -0.00000 0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 -0.00000 0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 -0.00000 0.00000 1.89703 A17 1.85916 -0.00000 -0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 -0.00000 0.00000 1.92892 A19 1.91187 0.00000 -0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 -0.00000 0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 -0.00000 0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 -0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 -0.00000 0.00000 0.00000 1.92646 A27 1.94746 -0.00000 -0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A29 1.88425 0.00000 -0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 -0.00000 0.00000 0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 -0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 -0.00000 0.00000 1.93113 A36 1.89613 -0.00000 -0.00000 0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 -0.00000 0.00000 -0.00000 1.88898 A39 1.98196 0.00000 -0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 -0.00000 0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 -0.00000 0.00000 2.24935 A45 1.98955 0.00000 -0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 -0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 -0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 0.00000 2.09372 A62 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 -0.00000 0.00000 2.08310 A65 2.09105 0.00000 -0.00000 0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A67 2.14140 -0.00000 -0.00000 0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 -0.00000 0.00000 -0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 -0.00000 -0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 -0.00000 0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 -0.00000 0.00000 2.10169 A77 2.11963 0.00000 -0.00000 0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 -0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 -0.00000 0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 -0.00000 0.00000 2.08134 A81 2.08304 -0.00000 -0.00000 0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 -0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 -0.00000 0.00000 3.14194 D1 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D2 3.11674 -0.00000 -0.00001 0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 0.00000 -0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 -0.00000 -0.00000 -0.00000 -0.00000 -0.82018 D7 -2.91944 0.00000 -0.00000 -0.00000 -0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 -0.00000 0.00000 0.00145 D9 3.11654 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000027 0.000004 NO Predicted change in Energy=-2.402021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979610 6.699428 2 9 0 -1.992929 10.817312 2.789998 3 9 0 2.391722 9.344667 -0.041141 4 8 0 1.083764 8.428165 4.480960 5 7 0 1.110812 11.214836 5.090538 6 7 0 2.125977 10.941476 5.938235 7 7 0 2.680506 12.652108 4.565142 8 7 0 -0.489388 7.380082 6.492348 9 7 0 3.766339 4.199554 11.972099 10 6 0 3.039763 11.828158 5.583329 11 6 0 1.458926 12.232372 4.281679 12 6 0 -0.109656 10.439074 5.114307 13 6 0 -0.053142 9.196323 4.182761 14 6 0 -1.352561 8.344644 4.379812 15 6 0 -1.369929 7.119546 3.456023 16 6 0 -1.475389 7.895772 5.810366 17 6 0 -2.183654 7.277692 8.054408 18 6 0 -0.864064 7.030351 7.772209 19 6 0 2.981159 4.681603 11.262025 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110603 6.362702 10.063657 22 6 0 0.820011 5.786809 10.912809 23 6 0 2.016298 5.273468 10.389817 24 6 0 2.265865 5.345464 9.012164 25 6 0 1.325425 5.920767 8.171875 26 6 0 0.072055 9.645870 2.730912 27 6 0 1.188584 9.284524 1.974889 28 6 0 1.303367 9.709072 0.659850 29 6 0 0.339650 10.492824 0.044273 30 6 0 -0.778889 10.860405 0.785717 31 6 0 -0.891560 10.436086 2.100024 32 1 0 3.997559 11.885215 6.083313 33 1 0 0.800405 12.633042 3.523726 34 1 0 0.898004 7.980129 5.330226 35 1 0 -2.210838 8.979663 4.144130 36 1 0 -2.733847 7.070080 8.960992 37 1 0 -1.020687 6.776063 10.485699 38 1 0 0.630820 5.739507 11.979773 39 1 0 3.190789 4.948421 8.607665 40 1 0 1.513900 5.969611 7.105309 41 1 0 1.961102 8.671646 2.422043 42 1 0 0.462833 10.805715 -0.986427 43 1 0 -1.565314 11.471705 0.356967 44 1 0 -0.941794 11.087783 4.836460 45 1 0 -0.251485 10.115233 6.146728 46 1 0 -0.490346 6.497008 3.635663 47 1 0 -2.265412 6.519778 3.637634 48 1 0 -1.371617 7.427553 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447147 3.883776 5.610025 2.852693 0.000000 6 N 5.939280 5.185769 6.194622 3.086517 1.350509 7 N 7.633126 5.325280 5.678063 4.516455 2.192197 8 N 2.556047 5.270918 7.405867 2.760247 4.385322 9 N 9.349189 12.699404 13.140764 9.010800 10.179483 10 C 7.219418 5.844014 6.182422 4.074445 2.083233 11 C 6.595976 4.017812 5.281639 3.827852 1.345665 12 C 4.088683 3.015327 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879161 2.439855 3.848551 15 C 3.715533 3.808568 5.597440 2.963712 5.059359 16 C 1.737195 4.233895 7.161981 2.932580 4.268814 17 C 1.714619 6.346597 9.525983 4.976860 5.927828 18 C 2.543212 6.359075 8.775229 4.071884 5.348029 19 C 8.188817 11.582906 12.241452 7.976194 9.179792 20 C 3.982842 7.642767 9.471578 4.748526 6.060816 21 C 4.699232 8.734576 10.828697 6.071174 7.054571 22 C 6.073791 9.959852 11.624012 6.958089 7.965356 23 C 6.764639 10.225720 11.203592 6.762863 8.012622 24 C 6.297182 9.316319 9.898070 5.606444 7.152820 25 C 4.981851 7.997013 8.961791 4.468589 6.129263 26 C 5.268034 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344877 4.036066 4.683524 29 C 7.844185 3.617350 2.352990 4.949820 5.155656 30 C 6.931966 2.343692 3.610253 4.800010 4.714666 31 C 5.611590 1.354404 4.068872 3.688158 3.682271 32 H 8.007330 6.918981 6.822172 4.796763 3.125431 33 H 6.776536 3.411444 5.104309 4.321757 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250548 35 H 2.845899 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257539 10.605828 6.040632 6.851337 37 H 4.423416 8.746471 11.360308 6.573815 7.304366 38 H 6.770046 10.822205 12.672818 7.979112 8.813126 39 H 7.122442 9.755002 9.734851 5.794641 7.480939 40 H 4.926431 7.376988 7.951938 3.621700 5.633309 41 H 6.560959 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597852 5.994215 6.125092 43 H 7.374416 2.555528 4.510091 5.769582 5.443742 44 H 4.150507 2.316473 6.159689 3.361969 2.072170 45 H 3.497450 3.846190 6.772741 2.721005 2.044632 46 H 4.208453 4.651659 5.471230 2.630916 5.190209 47 H 3.463495 4.388795 6.572844 3.945900 5.962667 48 H 4.611367 3.467376 4.882062 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446441 0.000000 9 N 9.195206 11.291045 7.632472 0.000000 10 C 1.321805 1.358184 5.750356 9.976968 0.000000 11 C 2.203531 1.322417 5.676944 11.357503 2.087278 12 C 2.435019 3.603345 3.376481 10.049092 3.473956 13 C 3.297848 4.422837 2.970393 10.011489 4.295835 14 C 4.612206 5.903746 2.477550 10.051255 5.733745 15 C 5.743682 6.945891 3.172145 10.364900 6.792778 16 C 4.718315 6.437761 1.305080 8.894082 5.991811 17 C 6.039406 8.044835 2.306741 7.760519 7.355070 18 C 5.253638 7.379255 1.378673 6.862442 6.561251 19 C 8.261966 10.414777 6.486625 1.163221 9.128213 20 C 5.644370 7.883930 2.462906 5.393102 6.870758 21 C 6.556414 8.807983 3.732665 4.832395 7.737529 22 C 7.281657 9.533449 4.877860 3.510317 8.356348 23 C 7.207977 9.424029 5.089848 2.592209 8.192299 24 C 6.386232 8.563584 4.252125 3.510804 7.374358 25 C 5.553156 7.756011 2.871229 4.833460 6.673589 26 C 4.022948 4.382451 4.426896 11.345026 4.658965 27 C 4.396851 4.502872 5.181691 11.508516 4.787251 28 C 5.482412 5.080283 6.531171 12.821388 5.634380 29 C 6.175034 5.529952 7.207922 13.914757 6.305146 30 C 5.915510 5.427860 6.690448 13.789894 6.207716 31 C 4.908442 4.873111 5.365949 12.571722 5.433836 32 H 2.101074 2.151185 6.371516 9.685073 1.081949 33 H 3.232397 2.149346 6.170078 12.300223 3.147145 34 H 3.262999 5.058660 1.906683 8.163000 4.411181 35 H 5.086795 6.131015 3.322074 10.947747 6.144431 36 H 6.909606 8.932958 3.350806 7.717455 8.208684 37 H 6.923264 9.125772 4.073569 5.635903 8.126755 38 H 8.111483 10.342244 5.835939 3.493278 9.153643 39 H 6.646532 8.714882 4.891957 3.494492 7.516662 40 H 5.143553 7.243561 2.525532 5.647320 6.242375 41 H 4.188427 4.577608 4.923456 10.698693 4.595738 42 H 7.122880 6.256769 8.280927 14.915693 7.130753 43 H 6.712475 6.093363 7.452643 14.704488 6.974859 44 H 3.262902 3.954968 4.085790 10.978686 4.118101 45 H 2.525564 4.187328 2.767146 9.223508 3.752845 46 H 5.648033 6.985949 2.990062 9.638144 6.684028 47 H 6.642927 7.932707 3.470415 10.546505 7.753032 48 H 6.086541 6.954892 4.179174 11.326853 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393188 1.554156 0.000000 14 C 4.798804 2.543803 1.566103 0.000000 15 C 5.901281 3.918860 2.564192 1.534455 0.000000 16 C 5.454648 2.969531 2.522562 1.504346 2.481245 17 C 7.214619 4.789572 4.817663 3.915578 4.672505 18 C 6.681400 4.387821 4.270031 3.670743 4.346645 19 C 10.395025 8.971959 8.927802 8.919857 9.263326 20 C 7.400796 5.369043 5.282673 4.933504 5.478243 21 C 8.387355 6.411932 6.528219 6.146271 6.769014 22 C 9.269595 7.492028 7.594783 7.344565 7.885156 23 C 9.276117 7.683370 7.628821 7.543308 7.934232 24 C 8.393935 6.839682 6.597730 6.598998 6.872923 25 C 7.415376 5.641212 5.342540 5.237034 5.562487 26 C 3.319380 2.518484 1.525002 2.538029 2.997901 27 C 3.752888 3.588085 2.534632 3.622768 3.664270 28 C 4.416886 4.729875 3.809715 4.770088 4.655184 29 C 4.715338 5.090188 4.354571 5.125930 5.093300 30 C 4.371711 4.400237 3.851725 4.424440 4.633992 31 C 3.675737 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220193 6.637872 7.643571 33 H 1.081054 2.858610 3.601931 4.874270 5.925671 34 H 4.415388 2.666160 1.923663 2.470061 3.065414 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131702 5.747477 5.876953 4.951734 5.671631 37 H 8.626103 6.565019 6.820618 6.312879 7.046722 38 H 10.104638 8.352776 8.556330 8.275261 8.863511 39 H 8.646933 7.296832 6.938842 7.074680 7.214801 40 H 6.870086 5.155203 4.626940 4.613644 4.791253 41 H 4.048357 3.828854 2.726278 3.862662 3.817577 42 H 5.548016 6.138495 5.438463 6.176491 6.056584 43 H 5.012784 5.081097 4.701141 5.099711 5.346364 44 H 2.716858 1.091089 2.189668 2.811062 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179108 46 H 6.091912 4.227434 2.788686 2.170468 1.092470 47 H 6.849760 4.710492 3.514996 2.171235 1.092975 48 H 5.883053 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545499 4.944596 3.764676 2.452392 2.425339 25 C 4.161962 3.764131 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903098 11.853123 8.744972 29 C 6.579276 8.992575 8.553283 12.906813 9.546381 30 C 5.875479 8.224540 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616152 11.491487 7.769959 32 H 6.778150 7.957505 7.075129 8.929958 7.175043 33 H 5.731465 7.623087 7.225664 11.307623 8.093142 34 H 2.422941 4.172673 3.157569 7.099722 3.771669 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607637 2.940758 37 H 4.829000 2.741405 2.729875 4.583036 2.163414 38 H 6.866381 5.069100 4.648069 2.675522 3.408054 39 H 6.187485 5.883556 4.634031 2.675960 3.408626 40 H 3.784550 4.035316 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752242 6.897214 42 H 7.643354 10.059201 9.629524 13.923767 10.616397 43 H 6.521882 8.787643 8.671977 13.627039 9.876252 44 H 3.379668 5.139475 5.008735 9.885170 6.130633 45 H 2.556773 3.927360 3.540330 8.132686 4.485845 46 H 2.766981 4.796047 4.187498 8.573706 5.083854 47 H 2.690401 4.482076 4.395359 9.435928 5.582072 48 H 3.436364 5.706834 5.403155 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036274 9.077181 9.030880 7.922147 6.712033 27 C 8.697879 9.605013 9.358669 8.136337 7.052391 28 C 10.081125 10.988218 10.717047 9.472520 8.413219 29 C 10.846599 11.853371 11.708250 10.518018 9.377279 30 C 10.332285 11.439224 11.457123 10.361445 9.131456 31 C 8.978964 10.109917 10.189647 9.146663 7.884826 32 H 7.950993 8.403059 8.135513 7.371925 6.861270 33 H 9.105921 10.073224 10.138290 9.240093 8.181416 34 H 5.102816 5.998497 5.846029 4.729606 3.535340 35 H 6.804430 8.074365 8.403164 7.546259 6.171282 36 H 2.932177 4.252797 5.275721 5.289049 4.292006 37 H 1.085006 2.132889 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247269 9.039772 8.662337 7.388238 6.405621 42 H 11.923655 12.919319 12.745114 11.534170 10.415434 43 H 11.065167 12.224304 12.324941 11.274804 10.012096 44 H 7.095129 8.253866 8.567166 7.791008 6.554641 45 H 5.426202 6.526782 6.825638 6.107247 4.917459 46 H 6.440603 7.428208 7.307456 6.150571 4.919990 47 H 6.779503 7.936325 8.091867 7.127206 5.814832 48 H 7.831909 8.934950 8.934951 7.822163 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626975 5.615432 6.434921 7.196462 7.206193 33 H 3.175255 3.709737 4.123634 4.110891 3.623963 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340659 9.143694 10.514327 11.166387 10.527581 38 H 10.055512 10.629015 12.014592 12.850485 12.390229 39 H 8.144246 8.173392 9.454836 10.592502 10.577938 40 H 5.893143 6.116836 7.454652 8.467382 8.313482 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324184 3.653385 4.731831 5.436315 5.219643 47 H 4.007286 4.726376 5.636930 5.956818 5.402242 48 H 2.666389 3.192215 3.926272 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470707 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042229 4.992250 0.000000 35 H 2.835495 7.123683 4.774900 3.474304 0.000000 36 H 7.861100 8.762328 8.544082 5.215457 5.207898 37 H 9.150518 8.406380 9.278451 5.631168 6.818196 38 H 11.044679 9.158215 10.911201 7.021984 8.942647 39 H 9.440838 7.425789 9.519127 5.018937 8.084035 40 H 7.126605 6.496723 7.598560 2.751805 5.630512 41 H 3.369662 5.280065 4.272421 3.172680 4.523886 42 H 3.390750 7.977520 4.877966 6.933499 6.066762 43 H 2.136516 7.994222 4.119914 6.556854 4.579255 44 H 2.813417 5.156331 2.673266 3.645020 2.556162 45 H 4.109556 4.603394 3.784967 2.558645 3.023075 46 H 4.246821 7.427319 6.271322 2.645508 3.063039 47 H 4.425966 8.601981 6.839898 3.873590 2.512080 48 H 3.062082 7.887296 5.749823 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312162 0.000000 38 H 4.712160 2.456457 0.000000 39 H 6.302982 4.960223 4.307014 0.000000 40 H 4.764236 4.301340 4.959151 2.472218 0.000000 41 H 8.207643 8.803797 10.085499 7.323691 5.425307 42 H 11.096165 12.249432 13.921818 11.567032 9.485190 43 H 9.734937 11.177516 13.144227 11.543300 9.235514 44 H 6.030353 7.107113 9.061131 8.306142 6.113411 45 H 4.832718 5.528869 7.345057 6.678428 4.606695 46 H 5.806965 6.876200 8.453106 6.377279 4.041484 47 H 5.372188 6.964985 8.865003 7.545893 5.158552 48 H 6.702984 8.111890 9.923969 8.087154 5.702629 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771774 0.000000 46 H 3.494498 6.390400 6.054173 4.766648 4.410675 47 H 4.896082 6.869826 5.981178 4.904673 4.824806 48 H 3.557385 5.128042 4.538492 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610831651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-11457.chk" B after Tr= -0.000016 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3119 1485. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000005 0.000000776 0.000000356 2 9 0.000000348 0.000001110 0.000000671 3 9 -0.000000456 0.000000301 -0.000000155 4 8 -0.000000201 -0.000000063 -0.000000086 5 7 0.000000814 -0.000000233 0.000000397 6 7 0.000000657 -0.000000572 0.000000015 7 7 0.000001204 -0.000000434 0.000000342 8 7 -0.000000196 0.000000123 -0.000000083 9 7 -0.000000458 -0.000002052 -0.000001212 10 6 0.000000977 -0.000000873 0.000000252 11 6 0.000000754 -0.000000227 0.000000542 12 6 0.000000576 0.000000276 0.000000391 13 6 0.000000060 0.000000333 0.000000172 14 6 -0.000000221 0.000000639 0.000000184 15 6 -0.000000672 0.000000854 -0.000000014 16 6 -0.000000108 0.000000467 0.000000191 17 6 -0.000000068 0.000000271 0.000000117 18 6 -0.000000089 -0.000000006 -0.000000173 19 6 -0.000000144 -0.000001856 -0.000000794 20 6 -0.000000190 -0.000000488 -0.000000328 21 6 -0.000000025 -0.000000563 -0.000000301 22 6 -0.000000193 -0.000001005 -0.000000462 23 6 -0.000000371 -0.000001270 -0.000000805 24 6 -0.000000445 -0.000001134 -0.000000919 25 6 -0.000000447 -0.000000782 -0.000000606 26 6 -0.000000012 0.000000533 0.000000174 27 6 -0.000000289 0.000000343 0.000000065 28 6 -0.000000278 0.000000505 0.000000091 29 6 -0.000000132 0.000000899 0.000000298 30 6 0.000000031 0.000001106 0.000000581 31 6 0.000000148 0.000000874 0.000000507 32 1 0.000001086 -0.000001164 0.000000080 33 1 0.000000950 0.000000205 0.000000609 34 1 -0.000000168 -0.000000140 -0.000000186 35 1 -0.000000038 0.000000943 0.000000400 36 1 0.000000014 0.000000293 0.000000172 37 1 0.000000164 -0.000000435 -0.000000109 38 1 0.000000053 -0.000001168 -0.000000476 39 1 -0.000000607 -0.000001372 -0.000000961 40 1 -0.000000526 -0.000000617 -0.000000552 41 1 -0.000000368 0.000000036 -0.000000193 42 1 -0.000000177 0.000001035 0.000000343 43 1 0.000000185 0.000001405 0.000000729 44 1 0.000000669 0.000000437 0.000000607 45 1 0.000000560 0.000000102 0.000000311 46 1 -0.000000828 0.000000541 -0.000000223 47 1 -0.000000818 0.000001057 0.000000001 48 1 -0.000000717 0.000000991 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000617 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 0.000000031 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= -3.64D-12 DEPred=-2.40D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00266 0.00303 0.00401 0.00483 Eigenvalues --- 0.00802 0.00945 0.01213 0.01421 0.01626 Eigenvalues --- 0.01798 0.01922 0.02046 0.02069 0.02081 Eigenvalues --- 0.02129 0.02142 0.02168 0.02176 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02238 0.02253 0.02266 0.02302 0.02399 Eigenvalues --- 0.02486 0.02512 0.03124 0.04631 0.04639 Eigenvalues --- 0.04910 0.05112 0.05435 0.05540 0.05582 Eigenvalues --- 0.05750 0.06020 0.06627 0.06731 0.07108 Eigenvalues --- 0.07410 0.08542 0.08564 0.09858 0.12601 Eigenvalues --- 0.14971 0.15570 0.15823 0.15883 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16020 0.16105 0.16175 0.16858 0.18471 Eigenvalues --- 0.18894 0.19319 0.20758 0.22018 0.22139 Eigenvalues --- 0.22426 0.22943 0.23097 0.23363 0.23862 Eigenvalues --- 0.24011 0.24648 0.24749 0.24864 0.24979 Eigenvalues --- 0.25084 0.25134 0.25808 0.26081 0.26766 Eigenvalues --- 0.27431 0.29260 0.29446 0.29547 0.31144 Eigenvalues --- 0.32417 0.33491 0.34436 0.34480 0.34524 Eigenvalues --- 0.34593 0.34695 0.34819 0.35287 0.35340 Eigenvalues --- 0.35414 0.35452 0.35472 0.35491 0.35585 Eigenvalues --- 0.35695 0.35961 0.35983 0.36369 0.36773 Eigenvalues --- 0.39765 0.40330 0.41015 0.41814 0.42334 Eigenvalues --- 0.42879 0.44176 0.45372 0.45725 0.46545 Eigenvalues --- 0.46754 0.46818 0.47481 0.47558 0.47927 Eigenvalues --- 0.48010 0.48359 0.49146 0.50877 0.51553 Eigenvalues --- 0.52360 0.53659 0.54174 0.56058 0.59264 Eigenvalues --- 0.63308 0.67515 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.15220955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82268591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 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 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.430527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979601 6.699423 2 9 0 -1.992927 10.817311 2.790000 3 9 0 2.391726 9.344673 -0.041138 4 8 0 1.083766 8.428162 4.480960 5 7 0 1.110809 11.214838 5.090538 6 7 0 2.125983 10.941473 5.938223 7 7 0 2.680490 12.652124 4.565146 8 7 0 -0.489387 7.380080 6.492346 9 7 0 3.766336 4.199555 11.972102 10 6 0 3.039761 11.828164 5.583319 11 6 0 1.458910 12.232385 4.281688 12 6 0 -0.109655 10.439071 5.114310 13 6 0 -0.053140 9.196321 4.182762 14 6 0 -1.352559 8.344641 4.379810 15 6 0 -1.369924 7.119544 3.456020 16 6 0 -1.475388 7.895767 5.810363 17 6 0 -2.183656 7.277683 8.054403 18 6 0 -0.864064 7.030346 7.772207 19 6 0 2.981156 4.681603 11.262027 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110591 6.362729 10.063660 22 6 0 0.820022 5.786836 10.912813 23 6 0 2.016296 5.273468 10.389818 24 6 0 2.265851 5.345435 9.012162 25 6 0 1.325412 5.920738 8.171871 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284527 1.974891 28 6 0 1.303371 9.709077 0.659853 29 6 0 0.339653 10.492829 0.044276 30 6 0 -0.778886 10.860408 0.785720 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997562 11.885220 6.083295 33 1 0 0.800381 12.633060 3.523746 34 1 0 0.898006 7.980126 5.330226 35 1 0 -2.210836 8.979659 4.144127 36 1 0 -2.733849 7.070066 8.960986 37 1 0 -1.020664 6.776113 10.485701 38 1 0 0.630841 5.739557 11.979780 39 1 0 3.190765 4.948370 8.607661 40 1 0 1.513877 5.969560 7.105302 41 1 0 1.961105 8.671648 2.422045 42 1 0 0.462837 10.805721 -0.986423 43 1 0 -1.565311 11.471709 0.356971 44 1 0 -0.941796 11.087777 4.836467 45 1 0 -0.251480 10.115227 6.146731 46 1 0 -0.490341 6.497006 3.635661 47 1 0 -2.265407 6.519775 3.637628 48 1 0 -1.371610 7.427551 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447151 3.883771 5.610024 2.852696 0.000000 6 N 5.939291 5.185763 6.194606 3.086513 1.350509 7 N 7.633129 5.325270 5.678068 4.516466 2.192197 8 N 2.556047 5.270916 7.405866 2.760246 4.385323 9 N 9.349188 12.699402 13.140766 9.010800 10.179486 10 C 7.219427 5.844005 6.182410 4.074447 2.083232 11 C 6.595976 4.017803 5.281652 3.827865 1.345665 12 C 4.088685 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715532 3.808569 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268816 17 C 1.714619 6.346596 9.525983 4.976861 5.927831 18 C 2.543211 6.359073 8.775228 4.071883 5.348031 19 C 8.188816 11.582904 12.241454 7.976194 9.179795 20 C 3.982842 7.642765 9.471578 4.748526 6.060818 21 C 4.699233 8.734564 10.828690 6.071164 7.054552 22 C 6.073791 9.959841 11.624005 6.958081 7.965340 23 C 6.764638 10.225718 11.203593 6.762863 8.012624 24 C 6.297180 9.316325 9.898080 5.606453 7.152841 25 C 4.981850 7.997020 8.961801 4.468600 6.129287 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931966 2.343692 3.610253 4.800010 4.714661 31 C 5.611590 1.354404 4.068872 3.688157 3.682266 32 H 8.007341 6.918972 6.822153 4.796762 3.125431 33 H 6.776530 3.411436 5.104339 4.321774 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257539 10.605828 6.040633 6.851343 37 H 4.423417 8.746450 11.360293 6.573797 7.304330 38 H 6.770047 10.822190 12.672807 7.979100 8.813099 39 H 7.122440 9.755014 9.734869 5.794658 7.480975 40 H 4.926428 7.377005 7.951957 3.621725 5.633353 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994215 6.125088 43 H 7.374415 2.555528 4.510091 5.769582 5.443736 44 H 4.150504 2.316474 6.159692 3.361969 2.072169 45 H 3.497455 3.846192 6.772740 2.721004 2.044632 46 H 4.208452 4.651660 5.471231 2.630914 5.190210 47 H 3.463494 4.388797 6.572843 3.945898 5.962667 48 H 4.611367 3.467379 4.882060 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195212 11.291058 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976980 0.000000 11 C 2.203530 1.322417 5.676948 11.357510 2.087278 12 C 2.435019 3.603345 3.376478 10.049088 3.473956 13 C 3.297844 4.422841 2.970391 10.011488 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733746 15 C 5.743678 6.945895 3.172145 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039418 8.044840 2.306741 7.760518 7.355081 18 C 5.253645 7.379260 1.378673 6.862442 6.561260 19 C 8.261973 10.414789 6.486625 1.163221 9.128225 20 C 5.644377 7.883937 2.462906 5.393102 6.870768 21 C 6.556400 8.807966 3.732662 4.832395 7.737515 22 C 7.281645 9.533436 4.877858 3.510317 8.356338 23 C 7.207983 9.424040 5.089847 2.592210 8.192311 24 C 6.386259 8.563619 4.252127 3.510804 7.374393 25 C 5.553186 7.756047 2.871232 4.833460 6.673625 26 C 4.022937 4.382452 4.426895 11.345025 4.658957 27 C 4.396837 4.502877 5.181690 11.508517 4.787242 28 C 5.482397 5.080285 6.531170 12.821389 5.634368 29 C 6.175019 5.529949 7.207921 13.914758 6.305133 30 C 5.915498 5.427853 6.690447 13.789893 6.207703 31 C 4.908433 4.873105 5.365947 12.571721 5.433826 32 H 2.101074 2.151185 6.371524 9.685089 1.081949 33 H 3.232397 2.149346 6.170080 12.300229 3.147145 34 H 3.262999 5.058672 1.906682 8.163000 4.411186 35 H 5.086796 6.131014 3.322074 10.947747 6.144431 36 H 6.909621 8.932964 3.350806 7.717452 8.208697 37 H 6.923234 9.125734 4.073563 5.635904 8.126723 38 H 8.111460 10.342216 5.835936 3.493279 9.153618 39 H 6.646574 8.714937 4.891961 3.494491 7.516715 40 H 5.143604 7.243620 2.525539 5.647321 6.242435 41 H 4.188413 4.577618 4.923456 10.698695 4.595732 42 H 7.122865 6.256764 8.280926 14.915694 7.130739 43 H 6.712464 6.093352 7.452642 14.704488 6.974845 44 H 3.262904 3.954966 4.085784 10.978680 4.118102 45 H 2.525568 4.187327 2.767143 9.223501 3.752846 46 H 5.648029 6.985956 2.990062 9.638145 6.684028 47 H 6.642925 7.932710 3.470416 10.546507 7.753033 48 H 6.086535 6.954894 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901286 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214620 4.789572 4.817663 3.915578 4.672504 18 C 6.681402 4.387818 4.270030 3.670743 4.346645 19 C 10.395031 8.971955 8.927801 8.919857 9.263326 20 C 7.400798 5.369040 5.282672 4.933504 5.478243 21 C 8.387334 6.411912 6.528208 6.146267 6.769017 22 C 9.269578 7.492010 7.594773 7.344562 7.885159 23 C 9.276123 7.683366 7.628820 7.543308 7.934233 24 C 8.393963 6.839693 6.597738 6.599001 6.872921 25 C 7.415405 5.641226 5.342550 5.237037 5.562484 26 C 3.319385 2.518484 1.525002 2.538029 2.997902 27 C 3.752899 3.588085 2.534632 3.622768 3.664270 28 C 4.416896 4.729875 3.809715 4.770087 4.655184 29 C 4.715342 5.090188 4.354571 5.125930 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601940 4.874273 5.925679 34 H 4.415399 2.666160 1.923663 2.470061 3.065413 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131703 5.747478 5.876954 4.951734 5.671631 37 H 8.626063 6.564986 6.820598 6.312871 7.046726 38 H 10.104609 8.352750 8.556315 8.275257 8.863516 39 H 8.646978 7.296853 6.938857 7.074685 7.214796 40 H 6.870137 5.155233 4.626961 4.613651 4.791246 41 H 4.048373 3.828854 2.726278 3.862661 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081097 4.701141 5.099711 5.346365 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177360 2.733013 4.179110 46 H 6.091921 4.227434 2.788686 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883058 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161964 3.764128 2.486919 3.718335 1.402660 26 C 3.865288 6.247887 5.756033 10.290126 6.762853 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730615 9.097340 31 C 4.534388 6.862917 6.616150 11.491486 7.769957 32 H 6.778156 7.957519 7.075141 8.929974 7.175056 33 H 5.731465 7.623083 7.225662 11.307628 8.093143 34 H 2.422942 4.172674 3.157569 7.099722 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828995 2.741411 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648070 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035310 2.687868 4.592397 2.152636 41 H 4.887963 7.130613 6.268946 9.752244 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876250 44 H 3.379663 5.139470 5.008728 9.885163 6.130626 45 H 2.556774 3.927362 3.540327 8.132679 4.485840 46 H 2.766980 4.796046 4.187497 8.573707 5.083854 47 H 2.690402 4.482077 4.395360 9.435930 5.582074 48 H 3.436365 5.706834 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036264 9.077172 9.030879 7.922155 6.712043 27 C 8.697870 9.605005 9.358669 8.136346 7.052400 28 C 10.081116 10.988211 10.717048 9.472529 8.413228 29 C 10.846589 11.853363 11.708249 10.518026 9.377288 30 C 10.332274 11.439215 11.457122 10.361452 9.131464 31 C 8.978953 10.109907 10.189646 9.146670 7.884835 32 H 7.950982 8.403052 8.135528 7.371965 6.861310 33 H 9.105898 10.073206 10.138294 9.240119 8.181442 34 H 5.102807 5.998490 5.846029 4.729614 3.535350 35 H 6.804426 8.074362 8.403163 7.546262 6.171286 36 H 2.932183 4.252800 5.275719 5.289043 4.292000 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411062 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247261 9.039765 8.662337 7.388248 6.405631 42 H 11.923646 12.919311 12.745114 11.534179 10.415442 43 H 11.065156 12.224295 12.324939 11.274811 10.012103 44 H 7.095105 8.253845 8.567159 7.791015 6.554651 45 H 5.426179 6.526762 6.825631 6.107255 4.917471 46 H 6.440606 7.428212 7.307456 6.150567 4.919984 47 H 6.779512 7.936333 8.091869 7.127201 5.814825 48 H 7.831911 8.934952 8.934951 7.822161 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615419 6.434904 7.196444 7.206178 33 H 3.175270 3.709762 4.123659 4.110909 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106897 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340640 9.143677 10.514310 11.166369 10.527562 38 H 10.055498 10.629002 12.014580 12.850472 12.390215 39 H 8.144262 8.173409 9.454853 10.592517 10.577953 40 H 5.893163 6.116857 7.454671 8.467400 8.313499 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726375 5.636929 5.956818 5.402242 48 H 2.666389 3.192214 3.926270 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042233 4.992264 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861100 8.762346 8.544078 5.215458 5.207899 37 H 9.150498 8.406351 9.278408 5.631152 6.818188 38 H 11.044664 9.158193 10.911170 7.021972 8.942641 39 H 9.440852 7.425849 9.519170 5.018951 8.084041 40 H 7.126623 6.496785 7.598609 2.751830 5.630519 41 H 3.369662 5.280053 4.272449 3.172680 4.523885 42 H 3.390750 7.977500 4.877984 6.933499 6.066761 43 H 2.136516 7.994207 4.119915 6.556854 4.579254 44 H 2.813419 5.156331 2.673259 3.645019 2.556161 45 H 4.109557 4.603396 3.784963 2.558643 3.023079 46 H 4.246823 7.427317 6.271336 2.645506 3.063039 47 H 4.425966 8.601981 6.839904 3.873589 2.512080 48 H 3.062084 7.887290 5.749834 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312178 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302974 4.960223 4.307014 0.000000 40 H 4.764227 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803781 10.085488 7.323709 5.425329 42 H 11.096165 12.249415 13.921805 11.567048 9.485207 43 H 9.734938 11.177497 13.144213 11.543314 9.235530 44 H 6.030349 7.107075 9.061102 8.306159 6.113435 45 H 4.832721 5.528833 7.345028 6.678446 4.606723 46 H 5.806963 6.876205 8.453112 6.377272 4.041473 47 H 5.372188 6.964999 8.865015 7.545884 5.158536 48 H 6.702984 8.111893 9.923972 8.087151 5.702624 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494498 6.390402 6.054175 4.766647 4.410674 47 H 4.896081 6.869825 5.981178 4.904671 4.824808 48 H 3.557383 5.128042 4.538494 4.413757 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609155618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000022 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2797 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2369 1276. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000000754 0.000000357 2 9 0.000000329 0.000001119 0.000000683 3 9 -0.000000474 0.000000309 -0.000000138 4 8 -0.000000146 -0.000000075 -0.000000098 5 7 0.000000785 -0.000000149 0.000000363 6 7 0.000000722 -0.000000568 0.000000164 7 7 0.000001119 -0.000000531 0.000000347 8 7 -0.000000210 0.000000071 -0.000000106 9 7 -0.000000395 -0.000002090 -0.000001157 10 6 0.000000971 -0.000000831 0.000000219 11 6 0.000000871 -0.000000165 0.000000452 12 6 0.000000549 0.000000181 0.000000375 13 6 -0.000000001 0.000000342 0.000000149 14 6 -0.000000185 0.000000681 0.000000189 15 6 -0.000000677 0.000000838 -0.000000000 16 6 -0.000000167 0.000000441 0.000000133 17 6 -0.000000034 0.000000303 0.000000141 18 6 -0.000000128 -0.000000025 -0.000000092 19 6 -0.000000484 -0.000001645 -0.000001092 20 6 -0.000000188 -0.000000465 -0.000000354 21 6 0.000000001 -0.000000664 -0.000000239 22 6 -0.000000014 -0.000001086 -0.000000559 23 6 -0.000000257 -0.000001331 -0.000000755 24 6 -0.000000471 -0.000001152 -0.000000647 25 6 -0.000000376 -0.000000735 -0.000000544 26 6 -0.000000014 0.000000520 0.000000216 27 6 -0.000000243 0.000000324 0.000000027 28 6 -0.000000300 0.000000520 0.000000058 29 6 -0.000000119 0.000000889 0.000000317 30 6 0.000000054 0.000001096 0.000000554 31 6 0.000000101 0.000000919 0.000000476 32 1 0.000001065 -0.000001165 0.000000080 33 1 0.000000957 0.000000195 0.000000610 34 1 -0.000000165 -0.000000134 -0.000000164 35 1 -0.000000037 0.000000961 0.000000410 36 1 0.000000019 0.000000320 0.000000161 37 1 0.000000129 -0.000000451 -0.000000107 38 1 0.000000027 -0.000001176 -0.000000522 39 1 -0.000000639 -0.000001329 -0.000000973 40 1 -0.000000514 -0.000000604 -0.000000589 41 1 -0.000000354 0.000000030 -0.000000187 42 1 -0.000000182 0.000001030 0.000000363 43 1 0.000000192 0.000001399 0.000000732 44 1 0.000000671 0.000000482 0.000000593 45 1 0.000000541 0.000000043 0.000000336 46 1 -0.000000830 0.000000544 -0.000000227 47 1 -0.000000822 0.000001059 0.000000008 48 1 -0.000000719 0.000001000 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000028 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= 9.09D-13 DEPred=-6.43D-12 R=-1.41D-01 Trust test=-1.41D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00257 0.00306 0.00401 0.00500 Eigenvalues --- 0.00798 0.00943 0.01201 0.01426 0.01625 Eigenvalues --- 0.01798 0.01922 0.02044 0.02069 0.02082 Eigenvalues --- 0.02129 0.02141 0.02168 0.02176 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02238 0.02253 0.02266 0.02302 0.02397 Eigenvalues --- 0.02486 0.02510 0.03122 0.04631 0.04646 Eigenvalues --- 0.04889 0.05109 0.05442 0.05540 0.05581 Eigenvalues --- 0.05765 0.06003 0.06616 0.06732 0.07110 Eigenvalues --- 0.07413 0.08539 0.08567 0.09846 0.12601 Eigenvalues --- 0.14967 0.15575 0.15814 0.15880 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16020 0.16103 0.16177 0.16858 0.18413 Eigenvalues --- 0.18882 0.19326 0.20711 0.22013 0.22112 Eigenvalues --- 0.22388 0.22940 0.23094 0.23366 0.23854 Eigenvalues --- 0.24003 0.24644 0.24743 0.24864 0.24978 Eigenvalues --- 0.25084 0.25138 0.25813 0.26085 0.26760 Eigenvalues --- 0.27434 0.29283 0.29446 0.29545 0.31152 Eigenvalues --- 0.32415 0.33499 0.34433 0.34479 0.34523 Eigenvalues --- 0.34587 0.34695 0.34818 0.35286 0.35341 Eigenvalues --- 0.35414 0.35453 0.35472 0.35492 0.35591 Eigenvalues --- 0.35696 0.35961 0.35988 0.36366 0.36782 Eigenvalues --- 0.39752 0.40321 0.40955 0.41809 0.42336 Eigenvalues --- 0.42873 0.44149 0.45366 0.45762 0.46541 Eigenvalues --- 0.46728 0.46817 0.47487 0.47565 0.47932 Eigenvalues --- 0.48013 0.48351 0.49135 0.50821 0.51535 Eigenvalues --- 0.52348 0.53660 0.54172 0.56071 0.59271 Eigenvalues --- 0.63334 0.67520 1.25936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.71775783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85259148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.796901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979605 6.699427 2 9 0 -1.992927 10.817315 2.789999 3 9 0 2.391718 9.344660 -0.041142 4 8 0 1.083764 8.428166 4.480961 5 7 0 1.110815 11.214838 5.090536 6 7 0 2.125980 10.941477 5.938233 7 7 0 2.680510 12.652106 4.565138 8 7 0 -0.489387 7.380086 6.492350 9 7 0 3.766340 4.199556 11.972100 10 6 0 3.039767 11.828157 5.583326 11 6 0 1.458930 12.232371 4.281676 12 6 0 -0.109654 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352562 8.344647 4.379814 15 6 0 -1.369931 7.119549 3.456025 16 6 0 -1.475389 7.895774 5.810367 17 6 0 -2.183657 7.277685 8.054406 18 6 0 -0.864065 7.030350 7.772209 19 6 0 2.981159 4.681604 11.262026 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110608 6.362693 10.063657 22 6 0 0.820006 5.786799 10.912808 23 6 0 2.016298 5.273469 10.389817 24 6 0 2.265870 5.345474 9.012166 25 6 0 1.325429 5.920776 8.171876 26 6 0 0.072055 9.645870 2.730913 27 6 0 1.188582 9.284522 1.974889 28 6 0 1.303365 9.709068 0.659850 29 6 0 0.339648 10.492821 0.044272 30 6 0 -0.778890 10.860404 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997563 11.885213 6.083310 33 1 0 0.800410 12.633041 3.523722 34 1 0 0.898004 7.980132 5.330228 35 1 0 -2.210838 8.979666 4.144133 36 1 0 -2.733851 7.070068 8.960988 37 1 0 -1.020696 6.776045 10.485697 38 1 0 0.630812 5.739490 11.979772 39 1 0 3.190797 4.948439 8.607668 40 1 0 1.513908 5.969627 7.105312 41 1 0 1.961100 8.671643 2.422043 42 1 0 0.462831 10.805710 -0.986428 43 1 0 -1.565314 11.471705 0.356967 44 1 0 -0.941791 11.087787 4.836460 45 1 0 -0.251482 10.115237 6.146728 46 1 0 -0.490348 6.497010 3.635664 47 1 0 -2.265415 6.519782 3.637636 48 1 0 -1.371619 7.427556 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447155 3.883775 5.610026 2.852692 0.000000 6 N 5.939287 5.185768 6.194624 3.086517 1.350509 7 N 7.633134 5.325279 5.678064 4.516454 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385322 9 N 9.349189 12.699404 13.140763 9.010799 10.179484 10 C 7.219425 5.844013 6.182424 4.074444 2.083232 11 C 6.595984 4.017811 5.281640 3.827851 1.345665 12 C 4.088691 3.015326 5.833804 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715529 3.808567 5.597437 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346600 9.525983 4.976862 5.927836 18 C 2.543211 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582906 12.241451 7.976194 9.179793 20 C 3.982842 7.642768 9.471577 4.748526 6.060820 21 C 4.699232 8.734579 10.828699 6.071177 7.054581 22 C 6.073791 9.959855 11.624013 6.958092 7.965364 23 C 6.764639 10.225720 11.203591 6.762863 8.012624 24 C 6.297182 9.316317 9.898067 5.606441 7.152815 25 C 4.981852 7.997011 8.961787 4.468586 6.129258 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036066 4.683524 29 C 7.844186 3.617350 2.352990 4.949820 5.155656 30 C 6.931968 2.343692 3.610253 4.800010 4.714666 31 C 5.611593 1.354404 4.068872 3.688157 3.682270 32 H 8.007337 6.918980 6.822174 4.796762 3.125431 33 H 6.776544 3.411444 5.104309 4.321756 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250548 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257543 10.605828 6.040634 6.851348 37 H 4.423416 8.746477 11.360312 6.573820 7.304381 38 H 6.770045 10.822210 12.672822 7.979116 8.813138 39 H 7.122443 9.754998 9.734845 5.794635 7.480929 40 H 4.926432 7.376984 7.951931 3.621692 5.633297 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125093 43 H 7.374418 2.555528 4.510091 5.769582 5.443742 44 H 4.150516 2.316473 6.159690 3.361969 2.072170 45 H 3.497459 3.846189 6.772742 2.721005 2.044631 46 H 4.208449 4.651658 5.471227 2.630916 5.190209 47 H 3.463488 4.388795 6.572840 3.945900 5.962666 48 H 4.611364 3.467376 4.882058 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446440 0.000000 9 N 9.195207 11.291045 7.632473 0.000000 10 C 1.321805 1.358184 5.750355 9.976968 0.000000 11 C 2.203530 1.322417 5.676944 11.357503 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297848 4.422837 2.970392 10.011489 4.295835 14 C 4.612206 5.903746 2.477550 10.051255 5.733745 15 C 5.743682 6.945890 3.172146 10.364901 6.792778 16 C 4.718317 6.437763 1.305080 8.894082 5.991812 17 C 6.039415 8.044844 2.306741 7.760519 7.355079 18 C 5.253642 7.379259 1.378673 6.862442 6.561255 19 C 8.261968 10.414777 6.486625 1.163221 9.128213 20 C 5.644374 7.883933 2.462906 5.393102 6.870761 21 C 6.556425 8.807994 3.732666 4.832395 7.737540 22 C 7.281667 9.533458 4.877861 3.510317 8.356358 23 C 7.207978 9.424031 5.089848 2.592209 8.192300 24 C 6.386226 8.563577 4.252125 3.510804 7.374350 25 C 5.553150 7.756004 2.871229 4.833460 6.673582 26 C 4.022948 4.382451 4.426895 11.345026 4.658965 27 C 4.396852 4.502872 5.181690 11.508516 4.787252 28 C 5.482414 5.080284 6.531170 12.821387 5.634381 29 C 6.175035 5.529953 7.207921 13.914757 6.305148 30 C 5.915510 5.427861 6.690447 13.789893 6.207716 31 C 4.908442 4.873111 5.365948 12.571722 5.433836 32 H 2.101074 2.151185 6.371515 9.685073 1.081949 33 H 3.232397 2.149346 6.170078 12.300223 3.147146 34 H 3.262999 5.058660 1.906682 8.163000 4.411180 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909617 8.932970 3.350806 7.717455 8.208695 37 H 6.923281 9.125790 4.073570 5.635903 8.126773 38 H 8.111497 10.342258 5.835940 3.493278 9.153657 39 H 6.646520 8.714868 4.891957 3.494492 7.516647 40 H 5.143539 7.243546 2.525531 5.647320 6.242360 41 H 4.188428 4.577608 4.923454 10.698693 4.595739 42 H 7.122881 6.256770 8.280926 14.915692 7.130755 43 H 6.712475 6.093363 7.452643 14.704488 6.974859 44 H 3.262902 3.954969 4.085790 10.978687 4.118102 45 H 2.525563 4.187328 2.767147 9.223509 3.752844 46 H 5.648033 6.985948 2.990063 9.638145 6.684028 47 H 6.642927 7.932706 3.470416 10.546506 7.753032 48 H 6.086541 6.954891 4.179175 11.326854 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901280 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214628 4.789580 4.817665 3.915578 4.672501 18 C 6.681404 4.387825 4.270032 3.670743 4.346643 19 C 10.395025 8.971960 8.927802 8.919858 9.263326 20 C 7.400799 5.369046 5.282674 4.933504 5.478242 21 C 8.387364 6.411940 6.528223 6.146272 6.769012 22 C 9.269603 7.492034 7.594786 7.344566 7.885155 23 C 9.276119 7.683371 7.628822 7.543308 7.934232 24 C 8.393929 6.839679 6.597728 6.598998 6.872925 25 C 7.415370 5.641209 5.342538 5.237034 5.562489 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752888 3.588085 2.534632 3.622767 3.664268 28 C 4.416886 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371711 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601930 4.874270 5.925669 34 H 4.415387 2.666160 1.923663 2.470061 3.065414 35 H 4.905732 2.736073 2.168891 1.093359 2.154217 36 H 8.131713 5.747486 5.876956 4.951734 5.671627 37 H 8.626119 6.565031 6.820623 6.312880 7.046719 38 H 10.104651 8.352785 8.556334 8.275262 8.863509 39 H 8.646922 7.296825 6.938838 7.074680 7.214804 40 H 6.870073 5.155195 4.626934 4.613644 4.791257 41 H 4.048357 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176490 6.056582 43 H 5.012784 5.081097 4.701141 5.099711 5.346362 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733011 4.179109 46 H 6.091911 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883052 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452345 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944596 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290127 6.762855 27 C 4.871987 7.236015 6.550082 10.519082 7.365225 28 C 6.126773 8.529385 7.903097 11.853123 8.744971 29 C 6.579275 8.992575 8.553283 12.906813 9.546380 30 C 5.875479 8.224542 7.967914 12.730616 9.097342 31 C 4.534389 6.862920 6.616153 11.491487 7.769959 32 H 6.778151 7.957513 7.075133 8.929958 7.175046 33 H 5.731467 7.623096 7.225668 11.307624 8.093146 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741404 2.729875 4.583036 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883557 4.634031 2.675960 3.408626 40 H 3.784550 4.035317 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752242 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616396 43 H 6.521882 8.787645 8.671978 13.627039 9.876253 44 H 3.379670 5.139483 5.008738 9.885171 6.130636 45 H 2.556775 3.927370 3.540335 8.132687 4.485849 46 H 2.766980 4.796043 4.187496 8.573707 5.083853 47 H 2.690401 4.482071 4.395357 9.435929 5.582071 48 H 3.436364 5.706831 5.403153 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036277 9.077184 9.030880 7.922145 6.712031 27 C 8.697881 9.605015 9.358669 8.136333 7.052387 28 C 10.081128 10.988221 10.717047 9.472516 8.413215 29 C 10.846601 11.853373 11.708249 10.518015 9.377276 30 C 10.332288 11.439227 11.457123 10.361442 9.131453 31 C 8.978967 10.109920 10.189648 9.146660 7.884824 32 H 7.951004 8.403069 8.135514 7.371916 6.861262 33 H 9.105930 10.073232 10.138292 9.240088 8.181411 34 H 5.102818 5.998500 5.846029 4.729604 3.535337 35 H 6.804431 8.074366 8.403164 7.546259 6.171282 36 H 2.932177 4.252797 5.275722 5.289050 4.292007 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247271 9.039774 8.662336 7.388234 6.405617 42 H 11.923657 12.919321 12.745113 11.534167 10.415430 43 H 11.065170 12.224307 12.324941 11.274801 10.012093 44 H 7.095136 8.253872 8.567168 7.791005 6.554639 45 H 5.426211 6.526789 6.825640 6.107245 4.917456 46 H 6.440600 7.428206 7.307456 6.150573 4.919991 47 H 6.779499 7.936323 8.091868 7.127210 5.814835 48 H 7.831908 8.934949 8.934951 7.822164 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626975 5.615433 6.434923 7.196463 7.206194 33 H 3.175255 3.709736 4.123633 4.110890 3.623963 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312332 9.600643 10.033417 9.220823 37 H 8.340664 9.143698 10.514331 11.166392 10.527586 38 H 10.055516 10.629018 12.014596 12.850489 12.390233 39 H 8.144241 8.173386 9.454830 10.592496 10.577933 40 H 5.893137 6.116829 7.454645 8.467376 8.313477 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938185 4.996113 4.060390 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653383 4.731828 5.436312 5.219642 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926268 4.231992 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470707 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042228 4.992250 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861103 8.762339 8.544094 5.215458 5.207898 37 H 9.150523 8.406398 9.278466 5.631172 6.818198 38 H 11.044683 9.158230 10.911214 7.021987 8.942648 39 H 9.440833 7.425773 9.519116 5.018932 8.084034 40 H 7.126600 6.496706 7.598549 2.751798 5.630511 41 H 3.369662 5.280066 4.272420 3.172680 4.523885 42 H 3.390750 7.977522 4.877966 6.933499 6.066761 43 H 2.136516 7.994223 4.119914 6.556854 4.579255 44 H 2.813417 5.156331 2.673268 3.645020 2.556163 45 H 4.109556 4.603393 3.784967 2.558645 3.023075 46 H 4.246820 7.427318 6.271321 2.645508 3.063039 47 H 4.425965 8.601980 6.839897 3.873590 2.512080 48 H 3.062081 7.887296 5.749822 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312160 0.000000 38 H 4.712159 2.456457 0.000000 39 H 6.302984 4.960223 4.307014 0.000000 40 H 4.764238 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803801 10.085502 7.323685 5.425299 42 H 11.096165 12.249437 13.921822 11.567027 9.485184 43 H 9.734940 11.177522 13.144232 11.543295 9.235509 44 H 6.030362 7.107124 9.061139 8.306136 6.113403 45 H 4.832729 5.528883 7.345066 6.678422 4.606687 46 H 5.806959 6.876196 8.453104 6.377282 4.041488 47 H 5.372181 6.964979 8.864999 7.545899 5.158558 48 H 6.702980 8.111888 9.923968 8.087156 5.702632 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494496 6.390398 6.054172 4.766649 4.410675 47 H 4.896079 6.869823 5.981176 4.904674 4.824807 48 H 3.557383 5.128039 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609594522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000026 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3411 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3528 3450. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000748 0.000000334 2 9 0.000000291 0.000001124 0.000000688 3 9 -0.000000512 0.000000327 -0.000000121 4 8 -0.000000112 -0.000000040 -0.000000248 5 7 0.000000630 -0.000000070 0.000000171 6 7 0.000000981 -0.000000698 0.000000361 7 7 0.000000865 -0.000000631 0.000000333 8 7 -0.000000188 0.000000052 -0.000000026 9 7 -0.000000395 -0.000002084 -0.000001156 10 6 0.000000959 -0.000000789 0.000000155 11 6 0.000001115 0.000000040 0.000000493 12 6 0.000000455 0.000000059 0.000000356 13 6 0.000000085 0.000000363 0.000000197 14 6 -0.000000189 0.000000640 0.000000211 15 6 -0.000000662 0.000000802 0.000000001 16 6 -0.000000191 0.000000512 0.000000055 17 6 0.000000035 0.000000324 0.000000041 18 6 -0.000000145 -0.000000104 0.000000086 19 6 -0.000000315 -0.000001765 -0.000000944 20 6 -0.000000186 -0.000000457 -0.000000304 21 6 -0.000000034 -0.000000615 -0.000000414 22 6 -0.000000100 -0.000001011 -0.000000512 23 6 -0.000000337 -0.000001289 -0.000000743 24 6 -0.000000491 -0.000001146 -0.000000891 25 6 -0.000000426 -0.000000742 -0.000000511 26 6 -0.000000018 0.000000519 0.000000250 27 6 -0.000000163 0.000000314 -0.000000053 28 6 -0.000000295 0.000000507 0.000000090 29 6 -0.000000128 0.000000897 0.000000340 30 6 0.000000108 0.000001092 0.000000484 31 6 0.000000052 0.000000974 0.000000447 32 1 0.000001043 -0.000001177 0.000000068 33 1 0.000000955 0.000000151 0.000000664 34 1 -0.000000224 -0.000000171 -0.000000058 35 1 -0.000000045 0.000000984 0.000000406 36 1 0.000000070 0.000000310 0.000000160 37 1 0.000000164 -0.000000417 -0.000000109 38 1 0.000000059 -0.000001159 -0.000000486 39 1 -0.000000629 -0.000001371 -0.000000953 40 1 -0.000000540 -0.000000633 -0.000000581 41 1 -0.000000359 0.000000031 -0.000000182 42 1 -0.000000181 0.000001024 0.000000376 43 1 0.000000187 0.000001394 0.000000748 44 1 0.000000646 0.000000492 0.000000556 45 1 0.000000554 0.000000067 0.000000399 46 1 -0.000000830 0.000000548 -0.000000229 47 1 -0.000000829 0.000001059 0.000000010 48 1 -0.000000721 0.000001015 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000040 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= 3.64D-12 DEPred=-8.80D-12 R=-4.14D-01 Trust test=-4.14D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00267 0.00303 0.00401 0.00480 Eigenvalues --- 0.00802 0.00946 0.01213 0.01423 0.01626 Eigenvalues --- 0.01798 0.01922 0.02045 0.02069 0.02082 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02239 0.02253 0.02266 0.02302 0.02399 Eigenvalues --- 0.02486 0.02511 0.03125 0.04632 0.04645 Eigenvalues --- 0.04911 0.05112 0.05438 0.05539 0.05583 Eigenvalues --- 0.05742 0.06019 0.06641 0.06731 0.07107 Eigenvalues --- 0.07412 0.08537 0.08564 0.09857 0.12602 Eigenvalues --- 0.14976 0.15573 0.15823 0.15877 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16020 0.16105 0.16175 0.16859 0.18465 Eigenvalues --- 0.18898 0.19329 0.20742 0.22016 0.22142 Eigenvalues --- 0.22425 0.22942 0.23103 0.23362 0.23861 Eigenvalues --- 0.24000 0.24654 0.24745 0.24865 0.24979 Eigenvalues --- 0.25085 0.25134 0.25810 0.26090 0.26742 Eigenvalues --- 0.27432 0.29270 0.29444 0.29544 0.31146 Eigenvalues --- 0.32425 0.33491 0.34438 0.34480 0.34525 Eigenvalues --- 0.34601 0.34694 0.34820 0.35298 0.35343 Eigenvalues --- 0.35414 0.35452 0.35473 0.35492 0.35597 Eigenvalues --- 0.35698 0.35962 0.35986 0.36375 0.36790 Eigenvalues --- 0.39753 0.40317 0.40983 0.41814 0.42335 Eigenvalues --- 0.42874 0.44198 0.45365 0.45760 0.46546 Eigenvalues --- 0.46729 0.46819 0.47486 0.47555 0.47936 Eigenvalues --- 0.48019 0.48368 0.49138 0.50828 0.51559 Eigenvalues --- 0.52420 0.53685 0.54173 0.56062 0.59267 Eigenvalues --- 0.63296 0.67561 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.42543438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82068438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 -0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82018 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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3.13960 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01522 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 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0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.008056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979605 6.699425 2 9 0 -1.992927 10.817310 2.790000 3 9 0 2.391728 9.344673 -0.041137 4 8 0 1.083767 8.428163 4.480961 5 7 0 1.110808 11.214840 5.090536 6 7 0 2.125984 10.941478 5.938219 7 7 0 2.680485 12.652130 4.565142 8 7 0 -0.489386 7.380079 6.492347 9 7 0 3.766333 4.199546 11.972101 10 6 0 3.039759 11.828171 5.583315 11 6 0 1.458906 12.232388 4.281686 12 6 0 -0.109655 10.439071 5.114310 13 6 0 -0.053139 9.196322 4.182763 14 6 0 -1.352558 8.344641 4.379811 15 6 0 -1.369922 7.119543 3.456021 16 6 0 -1.475387 7.895768 5.810364 17 6 0 -2.183654 7.277687 8.054405 18 6 0 -0.864063 7.030348 7.772208 19 6 0 2.981154 4.681596 11.262027 20 6 0 0.123594 6.433522 8.681911 21 6 0 -0.110591 6.362729 10.063661 22 6 0 0.820022 5.786834 10.912813 23 6 0 2.016295 5.273463 10.389818 24 6 0 2.265849 5.345430 9.012162 25 6 0 1.325411 5.920735 8.171871 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188589 9.284527 1.974892 28 6 0 1.303372 9.709076 0.659853 29 6 0 0.339654 10.492828 0.044276 30 6 0 -0.778885 10.860406 0.785719 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997560 11.885229 6.083290 33 1 0 0.800374 12.633063 3.523745 34 1 0 0.898007 7.980127 5.330227 35 1 0 -2.210835 8.979658 4.144128 36 1 0 -2.733847 7.070072 8.960989 37 1 0 -1.020663 6.776115 10.485703 38 1 0 0.630841 5.739555 11.979780 39 1 0 3.190762 4.948363 8.607660 40 1 0 1.513876 5.969557 7.105303 41 1 0 1.961107 8.671649 2.422046 42 1 0 0.462838 10.805719 -0.986423 43 1 0 -1.565311 11.471706 0.356970 44 1 0 -0.941797 11.087776 4.836467 45 1 0 -0.251479 10.115228 6.146731 46 1 0 -0.490339 6.497005 3.635663 47 1 0 -2.265406 6.519774 3.637630 48 1 0 -1.371607 7.427550 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852697 0.000000 6 N 5.939290 5.185762 6.194603 3.086514 1.350509 7 N 7.633127 5.325267 5.678068 4.516469 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385327 9 N 9.349188 12.699404 13.140767 9.010801 10.179494 10 C 7.219426 5.844003 6.182408 4.074450 2.083232 11 C 6.595972 4.017800 5.281653 3.827867 1.345665 12 C 4.088682 3.015327 5.833803 2.422630 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525983 4.976861 5.927831 18 C 2.543211 6.359073 8.775229 4.071884 5.348033 19 C 8.188816 11.582906 12.241455 7.976195 9.179802 20 C 3.982842 7.642766 9.471578 4.748526 6.060822 21 C 4.699233 8.734565 10.828690 6.071165 7.054556 22 C 6.073791 9.959843 11.624006 6.958082 7.965345 23 C 6.764638 10.225719 11.203594 6.762864 8.012631 24 C 6.297180 9.316327 9.898081 5.606455 7.152849 25 C 4.981850 7.997021 8.961802 4.468602 6.129293 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344877 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688158 3.682264 32 H 8.007341 6.918970 6.822150 4.796765 3.125431 33 H 6.776525 3.411432 5.104341 4.321777 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851342 37 H 4.423417 8.746451 11.360293 6.573797 7.304333 38 H 6.770047 10.822191 12.672808 7.979100 8.813104 39 H 7.122440 9.755016 9.734870 5.794659 7.480983 40 H 4.926428 7.377005 7.951958 3.621727 5.633360 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994216 6.125086 43 H 7.374414 2.555528 4.510091 5.769582 5.443734 44 H 4.150499 2.316474 6.159693 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721003 2.044632 46 H 4.208453 4.651661 5.471232 2.630914 5.190211 47 H 3.463496 4.388796 6.572843 3.945899 5.962667 48 H 4.611368 3.467380 4.882060 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446451 0.000000 9 N 9.195222 11.291071 7.632472 0.000000 10 C 1.321805 1.358184 5.750368 9.976994 0.000000 11 C 2.203531 1.322417 5.676951 11.357520 2.087278 12 C 2.435020 3.603345 3.376480 10.049092 3.473956 13 C 3.297844 4.422841 2.970392 10.011489 4.295835 14 C 4.612207 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945896 3.172144 10.364898 6.792779 16 C 4.718323 6.437766 1.305080 8.894081 5.991819 17 C 6.039420 8.044840 2.306741 7.760518 7.355083 18 C 5.253650 7.379264 1.378673 6.862442 6.561265 19 C 8.261983 10.414801 6.486625 1.163221 9.128239 20 C 5.644384 7.883943 2.462905 5.393102 6.870775 21 C 6.556407 8.807972 3.732662 4.832395 7.737523 22 C 7.281653 9.533444 4.877858 3.510317 8.356347 23 C 7.207992 9.424051 5.089847 2.592210 8.192323 24 C 6.386269 8.563631 4.252127 3.510804 7.374406 25 C 5.553195 7.756056 2.871232 4.833460 6.673636 26 C 4.022936 4.382451 4.426896 11.345027 4.658956 27 C 4.396836 4.502877 5.181691 11.508518 4.787241 28 C 5.482395 5.080284 6.531171 12.821390 5.634365 29 C 6.175017 5.529946 7.207922 13.914759 6.305130 30 C 5.915496 5.427849 6.690447 13.789895 6.207700 31 C 4.908431 4.873102 5.365948 12.571723 5.433824 32 H 2.101074 2.151185 6.371530 9.685107 1.081949 33 H 3.232397 2.149346 6.170082 12.300237 3.147145 34 H 3.263002 5.058676 1.906683 8.163001 4.411191 35 H 5.086797 6.131013 3.322074 10.947747 6.144431 36 H 6.909622 8.932964 3.350806 7.717452 8.208698 37 H 6.923239 9.125738 4.073563 5.635904 8.126728 38 H 8.111468 10.342224 5.835936 3.493278 9.153628 39 H 6.646585 8.714951 4.891961 3.494491 7.516730 40 H 5.143613 7.243630 2.525538 5.647321 6.242445 41 H 4.188411 4.577619 4.923456 10.698696 4.595732 42 H 7.122862 6.256761 8.280927 14.915695 7.130735 43 H 6.712462 6.093348 7.452642 14.704489 6.974842 44 H 3.262904 3.954965 4.085784 10.978683 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648030 6.985959 2.990061 9.638141 6.684031 47 H 6.642927 7.932711 3.470415 10.546504 7.753034 48 H 6.086535 6.954894 4.179173 11.326851 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798806 2.543803 1.566103 0.000000 15 C 5.901286 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214619 4.789570 4.817662 3.915578 4.672505 18 C 6.681404 4.387818 4.270030 3.670743 4.346644 19 C 10.395040 8.971958 8.927803 8.919857 9.263324 20 C 7.400803 5.369041 5.282672 4.933504 5.478242 21 C 8.387339 6.411914 6.528209 6.146267 6.769016 22 C 9.269584 7.492012 7.594774 7.344562 7.885158 23 C 9.276131 7.683369 7.628821 7.543307 7.934230 24 C 8.393971 6.839696 6.597739 6.599001 6.872918 25 C 7.415412 5.641228 5.342551 5.237037 5.562481 26 C 3.319385 2.518484 1.525002 2.538029 2.997902 27 C 3.752900 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655184 29 C 4.715341 5.090188 4.354571 5.125930 5.093300 30 C 4.371707 4.400237 3.851725 4.424440 4.633993 31 C 3.675733 3.114046 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601941 4.874272 5.925679 34 H 4.415402 2.666160 1.923663 2.470061 3.065412 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131701 5.747476 5.876953 4.951734 5.671631 37 H 8.626065 6.564986 6.820598 6.312871 7.046726 38 H 10.104614 8.352752 8.556316 8.275257 8.863514 39 H 8.646988 7.296857 6.938859 7.074685 7.214793 40 H 6.870145 5.155236 4.626963 4.613650 4.791243 41 H 4.048375 3.828854 2.726278 3.862662 3.817577 42 H 5.548018 6.138495 5.438463 6.176491 6.056585 43 H 5.012775 5.081098 4.701141 5.099711 5.346365 44 H 2.716854 1.091089 2.189667 2.811058 4.223244 45 H 3.299421 1.091275 2.177360 2.733013 4.179110 46 H 6.091922 4.227434 2.788686 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883058 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722649 3.028506 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161964 3.764128 2.486919 3.718334 1.402660 26 C 3.865288 6.247887 5.756034 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224539 7.967912 12.730617 9.097341 31 C 4.534388 6.862917 6.616151 11.491487 7.769958 32 H 6.778159 7.957522 7.075147 8.929991 7.175065 33 H 5.731464 7.623081 7.225663 11.307636 8.093146 34 H 2.422941 4.172674 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828995 2.741411 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784553 4.035310 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521880 8.787642 8.671976 13.627039 9.876251 44 H 3.379661 5.139466 5.008727 9.885166 6.130626 45 H 2.556775 3.927361 3.540328 8.132682 4.485841 46 H 2.766980 4.796046 4.187496 8.573704 5.083853 47 H 2.690402 4.482078 4.395359 9.435927 5.582072 48 H 3.436364 5.706834 5.403154 10.241442 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036264 9.077173 9.030880 7.922157 6.712044 27 C 8.697870 9.605006 9.358670 8.136347 7.052402 28 C 10.081117 10.988212 10.717049 9.472530 8.413229 29 C 10.846590 11.853364 11.708250 10.518027 9.377289 30 C 10.332275 11.439216 11.457123 10.361453 9.131465 31 C 8.978954 10.109908 10.189647 9.146671 7.884836 32 H 7.950992 8.403064 8.135543 7.371980 6.861323 33 H 9.105901 10.073210 10.138300 9.240126 8.181447 34 H 5.102807 5.998490 5.846030 4.729616 3.535352 35 H 6.804426 8.074362 8.403163 7.546262 6.171286 36 H 2.932183 4.252799 5.275719 5.289043 4.292000 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247261 9.039766 8.662338 7.388249 6.405632 42 H 11.923646 12.919312 12.745115 11.534180 10.415443 43 H 11.065157 12.224296 12.324940 11.274812 10.012104 44 H 7.095106 8.253846 8.567161 7.791018 6.554652 45 H 5.426180 6.526764 6.825633 6.107258 4.917473 46 H 6.440605 7.428210 7.307453 6.150564 4.919981 47 H 6.779511 7.936332 8.091866 7.127198 5.814822 48 H 7.831910 8.934950 8.934948 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626963 5.615417 6.434901 7.196440 7.206174 33 H 3.175270 3.709764 4.123660 4.110909 3.623969 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340640 9.143677 10.514310 11.166370 10.527562 38 H 10.055499 10.629003 12.014580 12.850473 12.390215 39 H 8.144263 8.173410 9.454854 10.592519 10.577954 40 H 5.893164 6.116858 7.454672 8.467400 8.313500 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653387 4.731833 5.436317 5.219646 47 H 4.007287 4.726376 5.636929 5.956818 5.402242 48 H 2.666389 3.192214 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470693 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042238 4.992266 0.000000 35 H 2.835494 7.123684 4.774895 3.474304 0.000000 36 H 7.861099 8.762348 8.544074 5.215457 5.207899 37 H 9.150498 8.406358 9.278409 5.631152 6.818188 38 H 11.044665 9.158204 10.911174 7.021973 8.942642 39 H 9.440854 7.425866 9.519178 5.018953 8.084041 40 H 7.126624 6.496798 7.598615 2.751832 5.630518 41 H 3.369662 5.280052 4.272452 3.172680 4.523885 42 H 3.390750 7.977496 4.877984 6.933499 6.066760 43 H 2.136516 7.994203 4.119912 6.556854 4.579254 44 H 2.813420 5.156331 2.673259 3.645018 2.556159 45 H 4.109558 4.603397 3.784963 2.558643 3.023081 46 H 4.246823 7.427320 6.271337 2.645505 3.063039 47 H 4.425966 8.601982 6.839903 3.873589 2.512080 48 H 3.062084 7.887290 5.749833 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312178 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302974 4.960223 4.307014 0.000000 40 H 4.764227 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803781 10.085488 7.323711 5.425330 42 H 11.096164 12.249415 13.921806 11.567049 9.485208 43 H 9.734937 11.177497 13.144214 11.543315 9.235531 44 H 6.030345 7.107074 9.061103 8.306162 6.113437 45 H 4.832719 5.528833 7.345030 6.678449 4.606725 46 H 5.806963 6.876204 8.453110 6.377268 4.041469 47 H 5.372189 6.964998 8.865014 7.545880 5.158533 48 H 6.702985 8.111892 9.923971 8.087148 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390403 6.054176 4.766646 4.410674 47 H 4.896082 6.869826 5.981178 4.904670 4.824808 48 H 3.557383 5.128042 4.538494 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607825822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000023 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3508 3368. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000035 0.000000729 0.000000417 2 9 0.000000359 0.000001105 0.000000675 3 9 -0.000000441 0.000000295 -0.000000160 4 8 -0.000000134 -0.000000085 -0.000000114 5 7 0.000000683 -0.000000291 0.000000466 6 7 0.000000674 -0.000000498 0.000000094 7 7 0.000001311 -0.000000520 0.000000426 8 7 -0.000000192 0.000000103 -0.000000212 9 7 -0.000000461 -0.000002053 -0.000001214 10 6 0.000000949 -0.000000782 0.000000145 11 6 0.000000846 -0.000000229 0.000000505 12 6 0.000000588 0.000000230 0.000000345 13 6 -0.000000019 0.000000375 0.000000144 14 6 -0.000000196 0.000000625 0.000000174 15 6 -0.000000687 0.000000871 -0.000000001 16 6 -0.000000089 0.000000432 0.000000224 17 6 -0.000000121 0.000000331 0.000000132 18 6 -0.000000150 0.000000011 -0.000000160 19 6 -0.000000310 -0.000001739 -0.000000943 20 6 -0.000000177 -0.000000477 -0.000000353 21 6 -0.000000042 -0.000000645 -0.000000220 22 6 -0.000000066 -0.000001073 -0.000000529 23 6 -0.000000294 -0.000001319 -0.000000751 24 6 -0.000000446 -0.000001143 -0.000000714 25 6 -0.000000380 -0.000000722 -0.000000617 26 6 -0.000000041 0.000000527 0.000000198 27 6 -0.000000266 0.000000323 0.000000062 28 6 -0.000000327 0.000000538 0.000000062 29 6 -0.000000115 0.000000889 0.000000308 30 6 0.000000052 0.000001091 0.000000586 31 6 0.000000116 0.000000896 0.000000489 32 1 0.000001058 -0.000001170 0.000000077 33 1 0.000000907 0.000000230 0.000000561 34 1 -0.000000161 -0.000000153 -0.000000145 35 1 -0.000000031 0.000000963 0.000000409 36 1 0.000000010 0.000000313 0.000000161 37 1 0.000000139 -0.000000462 -0.000000109 38 1 0.000000028 -0.000001178 -0.000000504 39 1 -0.000000619 -0.000001338 -0.000000976 40 1 -0.000000516 -0.000000603 -0.000000573 41 1 -0.000000360 0.000000028 -0.000000183 42 1 -0.000000180 0.000001032 0.000000354 43 1 0.000000188 0.000001402 0.000000729 44 1 0.000000677 0.000000480 0.000000617 45 1 0.000000560 0.000000066 0.000000301 46 1 -0.000000825 0.000000546 -0.000000224 47 1 -0.000000817 0.000001055 0.000000003 48 1 -0.000000718 0.000000994 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000616 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 0.000000037 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 5.09D-11 DEPred=-1.01D-11 R=-5.05D+00 Trust test=-5.05D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00256 0.00306 0.00400 0.00504 Eigenvalues --- 0.00797 0.00943 0.01199 0.01428 0.01625 Eigenvalues --- 0.01798 0.01922 0.02044 0.02069 0.02082 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02238 0.02253 0.02266 0.02302 0.02397 Eigenvalues --- 0.02486 0.02510 0.03122 0.04631 0.04644 Eigenvalues --- 0.04887 0.05109 0.05445 0.05539 0.05581 Eigenvalues --- 0.05765 0.06002 0.06616 0.06732 0.07112 Eigenvalues --- 0.07415 0.08537 0.08568 0.09852 0.12604 Eigenvalues --- 0.14971 0.15570 0.15815 0.15875 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16020 0.16105 0.16179 0.16866 0.18411 Eigenvalues --- 0.18874 0.19333 0.20709 0.22011 0.22103 Eigenvalues --- 0.22377 0.22941 0.23085 0.23369 0.23860 Eigenvalues --- 0.24000 0.24644 0.24746 0.24862 0.24981 Eigenvalues --- 0.25084 0.25138 0.25814 0.26084 0.26750 Eigenvalues --- 0.27426 0.29290 0.29444 0.29549 0.31154 Eigenvalues --- 0.32421 0.33502 0.34427 0.34476 0.34523 Eigenvalues --- 0.34586 0.34694 0.34818 0.35289 0.35342 Eigenvalues --- 0.35414 0.35451 0.35473 0.35491 0.35594 Eigenvalues --- 0.35694 0.35961 0.35997 0.36364 0.36800 Eigenvalues --- 0.39745 0.40320 0.40970 0.41809 0.42336 Eigenvalues --- 0.42870 0.44160 0.45368 0.45728 0.46545 Eigenvalues --- 0.46725 0.46819 0.47482 0.47561 0.47938 Eigenvalues --- 0.48016 0.48375 0.49143 0.50819 0.51512 Eigenvalues --- 0.52362 0.53673 0.54169 0.56077 0.59267 Eigenvalues --- 0.63381 0.67535 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.70142112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84949172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.254307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992927 10.817316 2.790000 3 9 0 2.391717 9.344658 -0.041143 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110816 11.214837 5.090536 6 7 0 2.125980 10.941476 5.938235 7 7 0 2.680514 12.652102 4.565138 8 7 0 -0.489388 7.380087 6.492350 9 7 0 3.766341 4.199559 11.972100 10 6 0 3.039768 11.828155 5.583327 11 6 0 1.458934 12.232369 4.281674 12 6 0 -0.109653 10.439078 5.114307 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352563 8.344648 4.379814 15 6 0 -1.369933 7.119551 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277683 8.054406 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981161 4.681607 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110611 6.362688 10.063656 22 6 0 0.820004 5.786795 10.912808 23 6 0 2.016299 5.273470 10.389818 24 6 0 2.265873 5.345481 9.012167 25 6 0 1.325432 5.920782 8.171877 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188581 9.284521 1.974889 28 6 0 1.303364 9.709067 0.659849 29 6 0 0.339647 10.492820 0.044272 30 6 0 -0.778890 10.860404 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997564 11.885211 6.083312 33 1 0 0.800415 12.633039 3.523720 34 1 0 0.898003 7.980132 5.330228 35 1 0 -2.210839 8.979668 4.144133 36 1 0 -2.733852 7.070066 8.960988 37 1 0 -1.020701 6.776036 10.485696 38 1 0 0.630807 5.739482 11.979770 39 1 0 3.190802 4.948450 8.607669 40 1 0 1.513912 5.969637 7.105313 41 1 0 1.961098 8.671641 2.422042 42 1 0 0.462830 10.805709 -0.986428 43 1 0 -1.565314 11.471706 0.356968 44 1 0 -0.941790 11.087788 4.836460 45 1 0 -0.251482 10.115237 6.146728 46 1 0 -0.490350 6.497011 3.635664 47 1 0 -2.265417 6.519784 3.637636 48 1 0 -1.371621 7.427557 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447157 3.883776 5.610027 2.852691 0.000000 6 N 5.939288 5.185768 6.194627 3.086517 1.350509 7 N 7.633136 5.325280 5.678064 4.516452 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385321 9 N 9.349189 12.699403 13.140762 9.010799 10.179482 10 C 7.219427 5.844014 6.182426 4.074444 2.083233 11 C 6.595987 4.017812 5.281639 3.827849 1.345665 12 C 4.088693 3.015326 5.833804 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715528 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346601 9.525982 4.976862 5.927838 18 C 2.543211 6.359077 8.775227 4.071884 5.348034 19 C 8.188817 11.582906 12.241451 7.976193 9.179791 20 C 3.982842 7.642769 9.471576 4.748526 6.060819 21 C 4.699232 8.734581 10.828700 6.071179 7.054584 22 C 6.073791 9.959856 11.624014 6.958093 7.965366 23 C 6.764639 10.225720 11.203591 6.762863 8.012622 24 C 6.297183 9.316315 9.898064 5.606439 7.152810 25 C 4.981852 7.997009 8.961785 4.468583 6.129252 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714667 31 C 5.611594 1.354404 4.068872 3.688158 3.682271 32 H 8.007338 6.918981 6.822177 4.796762 3.125431 33 H 6.776547 3.411444 5.104305 4.321753 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250547 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040634 6.851350 37 H 4.423416 8.746480 11.360315 6.573823 7.304387 38 H 6.770045 10.822212 12.672823 7.979118 8.813142 39 H 7.122443 9.754995 9.734842 5.794632 7.480921 40 H 4.926433 7.376981 7.951927 3.621687 5.633288 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125093 43 H 7.374419 2.555528 4.510091 5.769582 5.443742 44 H 4.150519 2.316472 6.159690 3.361969 2.072170 45 H 3.497461 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651658 5.471226 2.630916 5.190209 47 H 3.463486 4.388795 6.572840 3.945900 5.962666 48 H 4.611363 3.467376 4.882058 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446439 0.000000 9 N 9.195203 11.291040 7.632473 0.000000 10 C 1.321805 1.358184 5.750354 9.976963 0.000000 11 C 2.203530 1.322417 5.676943 11.357500 2.087278 12 C 2.435019 3.603345 3.376481 10.049092 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172146 10.364902 6.792778 16 C 4.718317 6.437763 1.305080 8.894082 5.991812 17 C 6.039415 8.044846 2.306741 7.760520 7.355080 18 C 5.253641 7.379259 1.378673 6.862442 6.561254 19 C 8.261965 10.414773 6.486625 1.163221 9.128209 20 C 5.644373 7.883932 2.462906 5.393102 6.870759 21 C 6.556428 8.807997 3.732666 4.832395 7.737542 22 C 7.281668 9.533460 4.877861 3.510317 8.356359 23 C 7.207976 9.424027 5.089848 2.592209 8.192297 24 C 6.386220 8.563569 4.252124 3.510804 7.374342 25 C 5.553144 7.755997 2.871228 4.833460 6.673574 26 C 4.022949 4.382451 4.426895 11.345025 4.658966 27 C 4.396854 4.502872 5.181690 11.508515 4.787253 28 C 5.482416 5.080284 6.531169 12.821387 5.634383 29 C 6.175036 5.529954 7.207921 13.914757 6.305149 30 C 5.915512 5.427862 6.690447 13.789893 6.207717 31 C 4.908443 4.873111 5.365948 12.571722 5.433837 32 H 2.101074 2.151185 6.371514 9.685067 1.081949 33 H 3.232397 2.149346 6.170078 12.300220 3.147146 34 H 3.262999 5.058658 1.906682 8.163000 4.411179 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909618 8.932972 3.350807 7.717456 8.208696 37 H 6.923287 9.125797 4.073571 5.635903 8.126779 38 H 8.111500 10.342262 5.835941 3.493278 9.153661 39 H 6.646510 8.714856 4.891956 3.494492 7.516635 40 H 5.143529 7.243535 2.525531 5.647320 6.242348 41 H 4.188430 4.577607 4.923454 10.698692 4.595740 42 H 7.122883 6.256770 8.280926 14.915692 7.130757 43 H 6.712476 6.093364 7.452643 14.704488 6.974860 44 H 3.262901 3.954970 4.085791 10.978686 4.118102 45 H 2.525562 4.187328 2.767147 9.223509 3.752844 46 H 5.648034 6.985947 2.990064 9.638147 6.684027 47 H 6.642927 7.932706 3.470417 10.546508 7.753032 48 H 6.086542 6.954890 4.179175 11.326855 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681404 4.387825 4.270033 3.670743 4.346643 19 C 10.395023 8.971959 8.927802 8.919858 9.263327 20 C 7.400798 5.369047 5.282674 4.933505 5.478242 21 C 8.387368 6.411943 6.528224 6.146273 6.769012 22 C 9.269605 7.492036 7.594787 7.344567 7.885155 23 C 9.276117 7.683371 7.628821 7.543308 7.934233 24 C 8.393923 6.839676 6.597726 6.598998 6.872927 25 C 7.415364 5.641206 5.342536 5.237034 5.562490 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588086 2.534632 3.622767 3.664267 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371711 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415385 2.666160 1.923663 2.470061 3.065415 35 H 4.905732 2.736073 2.168891 1.093359 2.154217 36 H 8.131715 5.747488 5.876957 4.951734 5.671626 37 H 8.626126 6.565037 6.820626 6.312881 7.046718 38 H 10.104655 8.352788 8.556336 8.275263 8.863509 39 H 8.646912 7.296820 6.938835 7.074679 7.214806 40 H 6.870063 5.155189 4.626930 4.613643 4.791259 41 H 4.048355 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176490 6.056581 43 H 5.012784 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733011 4.179109 46 H 6.091910 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290126 6.762855 27 C 4.871987 7.236015 6.550082 10.519082 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579275 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224542 7.967914 12.730615 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769959 32 H 6.778150 7.957514 7.075132 8.929953 7.175043 33 H 5.731467 7.623099 7.225669 11.307622 8.093145 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035317 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616396 43 H 6.521882 8.787646 8.671978 13.627038 9.876253 44 H 3.379671 5.139485 5.008740 9.885170 6.130636 45 H 2.556776 3.927372 3.540336 8.132687 4.485849 46 H 2.766980 4.796042 4.187496 8.573708 5.083854 47 H 2.690401 4.482070 4.395357 9.435931 5.582071 48 H 3.436364 5.706830 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077185 9.030880 7.922143 6.712029 27 C 8.697883 9.605016 9.358668 8.136331 7.052385 28 C 10.081129 10.988222 10.717046 9.472514 8.413213 29 C 10.846603 11.853375 11.708249 10.518013 9.377274 30 C 10.332289 11.439228 11.457123 10.361440 9.131451 31 C 8.978969 10.109921 10.189647 9.146659 7.884822 32 H 7.951006 8.403070 8.135509 7.371907 6.861254 33 H 9.105934 10.073235 10.138290 9.240082 8.181406 34 H 5.102820 5.998501 5.846029 4.729602 3.535334 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292008 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247272 9.039775 8.662335 7.388232 6.405614 42 H 11.923659 12.919322 12.745113 11.534165 10.415429 43 H 11.065172 12.224308 12.324940 11.274800 10.012092 44 H 7.095139 8.253874 8.567167 7.791003 6.554636 45 H 5.426214 6.526792 6.825639 6.107241 4.917453 46 H 6.440600 7.428207 7.307457 6.150575 4.919993 47 H 6.779499 7.936322 8.091869 7.127212 5.814838 48 H 7.831908 8.934949 8.934952 7.822165 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626976 5.615435 6.434926 7.196466 7.206196 33 H 3.175252 3.709733 4.123630 4.110888 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059988 4.106898 36 H 7.302171 8.312333 9.600643 10.033417 9.220824 37 H 8.340667 9.143701 10.514334 11.166395 10.527589 38 H 10.055518 10.629020 12.014598 12.850491 12.390235 39 H 8.144238 8.173383 9.454827 10.592493 10.577930 40 H 5.893133 6.116825 7.454641 8.467372 8.313474 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938185 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926268 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470708 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042228 4.992248 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861103 8.762340 8.544097 5.215459 5.207898 37 H 9.150526 8.406404 9.278473 5.631174 6.818199 38 H 11.044685 9.158234 10.911218 7.021989 8.942649 39 H 9.440830 7.425759 9.519107 5.018929 8.084033 40 H 7.126597 6.496693 7.598540 2.751793 5.630510 41 H 3.369662 5.280068 4.272417 3.172680 4.523885 42 H 3.390750 7.977525 4.877964 6.933499 6.066761 43 H 2.136516 7.994225 4.119913 6.556854 4.579255 44 H 2.813417 5.156331 2.673269 3.645020 2.556163 45 H 4.109556 4.603393 3.784968 2.558645 3.023075 46 H 4.246820 7.427318 6.271319 2.645509 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887296 5.749820 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803803 10.085504 7.323681 5.425295 42 H 11.096166 12.249439 13.921824 11.567024 9.485180 43 H 9.734941 11.177525 13.144234 11.543292 9.235506 44 H 6.030365 7.107130 9.061143 8.306131 6.113398 45 H 4.832731 5.528889 7.345070 6.678417 4.606681 46 H 5.806958 6.876195 8.453103 6.377285 4.041492 47 H 5.372180 6.964977 8.864998 7.545903 5.158563 48 H 6.702979 8.111888 9.923967 8.087158 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089950 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869822 5.981176 4.904674 4.824807 48 H 3.557382 5.128038 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609699812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000025 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2613 448. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000049 0.000000777 0.000000282 2 9 0.000000310 0.000001116 0.000000668 3 9 -0.000000482 0.000000323 -0.000000150 4 8 -0.000000158 -0.000000032 -0.000000235 5 7 0.000000904 -0.000000005 0.000000250 6 7 0.000000778 -0.000000638 0.000000170 7 7 0.000000950 -0.000000431 0.000000183 8 7 -0.000000326 0.000000107 -0.000000058 9 7 -0.000000359 -0.000002108 -0.000001124 10 6 0.000000961 -0.000001007 0.000000368 11 6 0.000000784 -0.000000172 0.000000540 12 6 0.000000539 0.000000125 0.000000368 13 6 0.000000088 0.000000421 0.000000132 14 6 -0.000000213 0.000000633 0.000000234 15 6 -0.000000655 0.000000801 0.000000002 16 6 -0.000000066 0.000000469 0.000000055 17 6 0.000000029 0.000000332 0.000000077 18 6 -0.000000058 -0.000000134 0.000000048 19 6 -0.000000549 -0.000001621 -0.000001153 20 6 -0.000000187 -0.000000458 -0.000000295 21 6 -0.000000013 -0.000000625 -0.000000372 22 6 0.000000089 -0.000001092 -0.000000577 23 6 -0.000000288 -0.000001322 -0.000000692 24 6 -0.000000530 -0.000001156 -0.000000704 25 6 -0.000000373 -0.000000773 -0.000000493 26 6 0.000000009 0.000000510 0.000000220 27 6 -0.000000247 0.000000342 0.000000013 28 6 -0.000000283 0.000000475 0.000000151 29 6 -0.000000127 0.000000915 0.000000291 30 6 0.000000058 0.000001106 0.000000516 31 6 0.000000114 0.000000915 0.000000517 32 1 0.000001106 -0.000001146 0.000000076 33 1 0.000001000 0.000000171 0.000000676 34 1 -0.000000212 -0.000000164 -0.000000063 35 1 -0.000000039 0.000000973 0.000000407 36 1 0.000000059 0.000000298 0.000000198 37 1 0.000000144 -0.000000398 -0.000000108 38 1 0.000000047 -0.000001141 -0.000000513 39 1 -0.000000662 -0.000001366 -0.000000962 40 1 -0.000000551 -0.000000638 -0.000000592 41 1 -0.000000361 0.000000042 -0.000000203 42 1 -0.000000177 0.000001028 0.000000360 43 1 0.000000181 0.000001401 0.000000736 44 1 0.000000671 0.000000459 0.000000563 45 1 0.000000543 0.000000077 0.000000369 46 1 -0.000000842 0.000000551 -0.000000236 47 1 -0.000000831 0.000001051 0.000000005 48 1 -0.000000722 0.000001008 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000618 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 0.000000049 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= -7.37D-11 DEPred=-1.25D-11 R= 5.87D+00 Trust test= 5.87D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00270 0.00302 0.00402 0.00475 Eigenvalues --- 0.00803 0.00947 0.01216 0.01424 0.01626 Eigenvalues --- 0.01798 0.01922 0.02045 0.02069 0.02082 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02239 0.02254 0.02266 0.02302 0.02400 Eigenvalues --- 0.02486 0.02511 0.03126 0.04633 0.04644 Eigenvalues --- 0.04918 0.05113 0.05435 0.05539 0.05583 Eigenvalues --- 0.05738 0.06022 0.06639 0.06732 0.07110 Eigenvalues --- 0.07413 0.08540 0.08565 0.09860 0.12601 Eigenvalues --- 0.14975 0.15583 0.15819 0.15880 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16020 0.16106 0.16176 0.16862 0.18473 Eigenvalues --- 0.18895 0.19317 0.20751 0.22016 0.22150 Eigenvalues --- 0.22433 0.22946 0.23109 0.23359 0.23859 Eigenvalues --- 0.23997 0.24641 0.24749 0.24864 0.24979 Eigenvalues --- 0.25086 0.25133 0.25811 0.26093 0.26725 Eigenvalues --- 0.27431 0.29277 0.29442 0.29548 0.31146 Eigenvalues --- 0.32435 0.33488 0.34438 0.34481 0.34523 Eigenvalues --- 0.34593 0.34693 0.34820 0.35298 0.35346 Eigenvalues --- 0.35414 0.35452 0.35473 0.35492 0.35600 Eigenvalues --- 0.35697 0.35958 0.35987 0.36368 0.36804 Eigenvalues --- 0.39750 0.40330 0.40913 0.41803 0.42341 Eigenvalues --- 0.42889 0.44187 0.45366 0.45864 0.46543 Eigenvalues --- 0.46759 0.46818 0.47491 0.47559 0.47942 Eigenvalues --- 0.48024 0.48350 0.49178 0.50792 0.51561 Eigenvalues --- 0.52377 0.53677 0.54168 0.56063 0.59288 Eigenvalues --- 0.63362 0.67544 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.50760670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82023782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 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-0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000033 0.000004 NO Predicted change in Energy=-1.928999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979607 6.699425 2 9 0 -1.992927 10.817308 2.789999 3 9 0 2.391730 9.344676 -0.041136 4 8 0 1.083768 8.428164 4.480962 5 7 0 1.110806 11.214841 5.090537 6 7 0 2.125982 10.941479 5.938219 7 7 0 2.680479 12.652136 4.565145 8 7 0 -0.489385 7.380077 6.492346 9 7 0 3.766330 4.199542 11.972100 10 6 0 3.039756 11.828175 5.583316 11 6 0 1.458901 12.232392 4.281689 12 6 0 -0.109656 10.439071 5.114310 13 6 0 -0.053138 9.196321 4.182762 14 6 0 -1.352557 8.344639 4.379810 15 6 0 -1.369919 7.119541 3.456021 16 6 0 -1.475386 7.895767 5.810363 17 6 0 -2.183653 7.277689 8.054406 18 6 0 -0.864062 7.030348 7.772207 19 6 0 2.981152 4.681592 11.262026 20 6 0 0.123595 6.433522 8.681910 21 6 0 -0.110585 6.362739 10.063662 22 6 0 0.820026 5.786843 10.912814 23 6 0 2.016294 5.273461 10.389817 24 6 0 2.265844 5.345418 9.012160 25 6 0 1.325407 5.920724 8.171869 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188590 9.284529 1.974892 28 6 0 1.303374 9.709078 0.659854 29 6 0 0.339655 10.492828 0.044276 30 6 0 -0.778885 10.860405 0.785719 31 6 0 -0.891556 10.436085 2.100026 32 1 0 3.997557 11.885234 6.083291 33 1 0 0.800368 12.633067 3.523749 34 1 0 0.898008 7.980127 5.330226 35 1 0 -2.210835 8.979655 4.144126 36 1 0 -2.733845 7.070076 8.960990 37 1 0 -1.020653 6.776134 10.485705 38 1 0 0.630850 5.739572 11.979782 39 1 0 3.190752 4.948342 8.607658 40 1 0 1.513867 5.969539 7.105300 41 1 0 1.961109 8.671651 2.422046 42 1 0 0.462839 10.805720 -0.986423 43 1 0 -1.565312 11.471705 0.356970 44 1 0 -0.941799 11.087775 4.836467 45 1 0 -0.251480 10.115227 6.146731 46 1 0 -0.490336 6.497004 3.635664 47 1 0 -2.265402 6.519772 3.637629 48 1 0 -1.371604 7.427547 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927679 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447145 3.883769 5.610022 2.852697 0.000000 6 N 5.939287 5.185761 6.194601 3.086512 1.350509 7 N 7.633123 5.325267 5.678071 4.516471 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385327 9 N 9.349188 12.699404 13.140768 9.010802 10.179497 10 C 7.219422 5.844003 6.182407 4.074450 2.083232 11 C 6.595968 4.017800 5.281656 3.827870 1.345665 12 C 4.088679 3.015326 5.833803 2.422630 1.446345 13 C 4.036797 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715535 3.808570 5.597441 2.963711 5.059360 16 C 1.737195 4.233893 7.161981 2.932580 4.268817 17 C 1.714620 6.346594 9.525984 4.976860 5.927828 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188815 11.582906 12.241456 7.976196 9.179805 20 C 3.982842 7.642765 9.471579 4.748526 6.060822 21 C 4.699233 8.734561 10.828687 6.071161 7.054549 22 C 6.073792 9.959840 11.624004 6.958079 7.965340 23 C 6.764638 10.225719 11.203595 6.762864 8.012633 24 C 6.297180 9.316330 9.898085 5.606459 7.152858 25 C 4.981849 7.997025 8.961805 4.468607 6.129302 26 C 5.268033 2.374853 3.627100 2.359879 3.018026 27 C 6.424978 3.624343 2.348518 2.650421 3.665978 28 C 7.595434 4.078148 1.344877 4.036066 4.683519 29 C 7.844184 3.617350 2.352990 4.949820 5.155650 30 C 6.931964 2.343692 3.610253 4.800010 4.714659 31 C 5.611588 1.354404 4.068872 3.688157 3.682264 32 H 8.007338 6.918969 6.822149 4.796765 3.125431 33 H 6.776521 3.411432 5.104346 4.321780 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250556 35 H 2.845899 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257536 10.605829 6.040632 6.851338 37 H 4.423418 8.746444 11.360288 6.573791 7.304319 38 H 6.770047 10.822187 12.672804 7.979096 8.813095 39 H 7.122440 9.755021 9.734877 5.794667 7.480998 40 H 4.926427 7.377011 7.951965 3.621737 5.633376 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597853 5.994216 6.125086 43 H 7.374412 2.555528 4.510091 5.769582 5.443734 44 H 4.150495 2.316474 6.159693 3.361969 2.072169 45 H 3.497449 3.846193 6.772740 2.721002 2.044632 46 H 4.208455 4.651662 5.471234 2.630915 5.190212 47 H 3.463499 4.388797 6.572844 3.945899 5.962667 48 H 4.611370 3.467381 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453177 6.446452 0.000000 9 N 9.195226 11.291076 7.632472 0.000000 10 C 1.321805 1.358184 5.750369 9.976999 0.000000 11 C 2.203530 1.322417 5.676952 11.357524 2.087278 12 C 2.435019 3.603345 3.376480 10.049094 3.473956 13 C 3.297843 4.422843 2.970392 10.011490 4.295835 14 C 4.612207 5.903750 2.477550 10.051254 5.733747 15 C 5.743678 6.945897 3.172143 10.364896 6.792779 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039417 8.044837 2.306741 7.760517 7.355080 18 C 5.253649 7.379263 1.378673 6.862441 6.561264 19 C 8.261986 10.414806 6.486624 1.163221 9.128243 20 C 5.644385 7.883944 2.462906 5.393101 6.870776 21 C 6.556399 8.807964 3.732661 4.832395 7.737515 22 C 7.281648 9.533438 4.877857 3.510316 8.356341 23 C 7.207995 9.424054 5.089847 2.592209 8.192326 24 C 6.386280 8.563644 4.252128 3.510803 7.374418 25 C 5.553206 7.756068 2.871233 4.833460 6.673648 26 C 4.022935 4.382453 4.426896 11.345028 4.658956 27 C 4.396833 4.502879 5.181691 11.508519 4.787241 28 C 5.482393 5.080286 6.531171 12.821391 5.634365 29 C 6.175015 5.529948 7.207922 13.914760 6.305130 30 C 5.915495 5.427851 6.690447 13.789895 6.207700 31 C 4.908430 4.873103 5.365948 12.571723 5.433823 32 H 2.101074 2.151185 6.371531 9.685113 1.081949 33 H 3.232397 2.149346 6.170084 12.300241 3.147146 34 H 3.263002 5.058678 1.906683 8.163001 4.411192 35 H 5.086797 6.131013 3.322074 10.947747 6.144431 36 H 6.909619 8.932959 3.350806 7.717450 8.208694 37 H 6.923225 9.125722 4.073562 5.635904 8.126712 38 H 8.111458 10.342213 5.835935 3.493278 9.153616 39 H 6.646602 8.714971 4.891962 3.494491 7.516750 40 H 5.143632 7.243651 2.525540 5.647320 6.242466 41 H 4.188409 4.577622 4.923457 10.698697 4.595731 42 H 7.122860 6.256763 8.280927 14.915696 7.130735 43 H 6.712461 6.093349 7.452642 14.704490 6.974841 44 H 3.262904 3.954964 4.085784 10.978684 4.118101 45 H 2.525569 4.187327 2.767145 9.223506 3.752847 46 H 5.648029 6.985961 2.990059 9.638139 6.684032 47 H 6.642926 7.932712 3.470414 10.546501 7.753034 48 H 6.086533 6.954896 4.179172 11.326849 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214615 4.789568 4.817661 3.915579 4.672506 18 C 6.681403 4.387817 4.270030 3.670742 4.346644 19 C 10.395044 8.971960 8.927803 8.919857 9.263322 20 C 7.400803 5.369041 5.282672 4.933504 5.478241 21 C 8.387331 6.411908 6.528205 6.146266 6.769017 22 C 9.269579 7.492008 7.594772 7.344562 7.885158 23 C 9.276133 7.683370 7.628822 7.543307 7.934229 24 C 8.393982 6.839703 6.597743 6.599001 6.872916 25 C 7.415422 5.641235 5.342555 5.237038 5.562479 26 C 3.319387 2.518484 1.525002 2.538029 2.997903 27 C 3.752903 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655185 29 C 4.715343 5.090188 4.354571 5.125930 5.093301 30 C 4.371709 4.400237 3.851725 4.424440 4.633994 31 C 3.675734 3.114046 2.564712 3.127951 3.614833 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858609 3.601943 4.874273 5.925682 34 H 4.415404 2.666160 1.923664 2.470061 3.065411 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131697 5.747473 5.876952 4.951735 5.671633 37 H 8.626051 6.564975 6.820592 6.312869 7.046727 38 H 10.104604 8.352745 8.556312 8.275256 8.863515 39 H 8.647005 7.296867 6.938865 7.074686 7.214790 40 H 6.870163 5.155248 4.626971 4.613652 4.791239 41 H 4.048378 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056586 43 H 5.012776 5.081097 4.701141 5.099711 5.346366 44 H 2.716853 1.091089 2.189667 2.811058 4.223245 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091925 4.227434 2.788687 2.170469 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883060 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424900 23 C 6.327695 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519085 7.365226 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224538 7.967912 12.730617 9.097340 31 C 4.534388 6.862915 6.616150 11.491488 7.769957 32 H 6.778159 7.957519 7.075146 8.929996 7.175066 33 H 5.731464 7.623077 7.225662 11.307639 8.093146 34 H 2.422941 4.172673 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940757 37 H 4.828993 2.741412 2.729874 4.583036 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187489 5.883551 4.634031 2.675959 3.408625 40 H 3.784554 4.035308 2.687867 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752246 6.897215 42 H 7.643353 10.059200 9.629523 13.923769 10.616397 43 H 6.521880 8.787641 8.671975 13.627040 9.876251 44 H 3.379660 5.139463 5.008725 9.885167 6.130626 45 H 2.556774 3.927357 3.540326 8.132683 4.485841 46 H 2.766980 4.796047 4.187496 8.573701 5.083852 47 H 2.690402 4.482080 4.395360 9.435925 5.582072 48 H 3.436364 5.706835 5.403154 10.241440 6.526125 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077171 9.030881 7.922160 6.712048 27 C 8.697868 9.605003 9.358671 8.136351 7.052406 28 C 10.081114 10.988209 10.717049 9.472534 8.413233 29 C 10.846587 11.853361 11.708251 10.518031 9.377293 30 C 10.332272 11.439214 11.457124 10.361457 9.131468 31 C 8.978950 10.109906 10.189648 9.146675 7.884839 32 H 7.950983 8.403057 8.135547 7.371994 6.861336 33 H 9.105894 10.073205 10.138302 9.240136 8.181457 34 H 5.102805 5.998488 5.846030 4.729620 3.535356 35 H 6.804425 8.074361 8.403163 7.546263 6.171287 36 H 2.932184 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662339 7.388254 6.405637 42 H 11.923643 12.919310 12.745115 11.534184 10.415447 43 H 11.065154 12.224293 12.324941 11.274815 10.012107 44 H 7.095100 8.253842 8.567162 7.791024 6.554658 45 H 5.426174 6.526759 6.825634 6.107265 4.917480 46 H 6.440605 7.428209 7.307451 6.150560 4.919978 47 H 6.779513 7.936333 8.091864 7.127194 5.814818 48 H 7.831910 8.934950 8.934947 7.822156 6.539943 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626963 5.615416 6.434900 7.196439 7.206174 33 H 3.175274 3.709769 4.123666 4.110914 3.623973 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302168 8.312332 9.600642 10.033415 9.220820 37 H 8.340634 9.143671 10.514305 11.166364 10.527556 38 H 10.055494 10.628999 12.014576 12.850469 12.390211 39 H 8.144269 8.173417 9.454860 10.592525 10.577960 40 H 5.893172 6.116866 7.454679 8.467407 8.313507 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060393 45 H 3.463059 4.490890 5.717372 6.142636 5.438188 46 H 3.324187 3.653389 4.731835 5.436319 5.219647 47 H 4.007287 4.726376 5.636930 5.956818 5.402242 48 H 2.666390 3.192214 3.926271 4.231996 3.842710 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042239 4.992269 0.000000 35 H 2.835494 7.123684 4.774895 3.474304 0.000000 36 H 7.861098 8.762344 8.544069 5.215457 5.207899 37 H 9.150492 8.406342 9.278395 5.631147 6.818186 38 H 11.044661 9.158192 10.911164 7.021969 8.942641 39 H 9.440859 7.425889 9.519194 5.018959 8.084042 40 H 7.126630 6.496820 7.598631 2.751842 5.630520 41 H 3.369662 5.280052 4.272457 3.172680 4.523885 42 H 3.390750 7.977495 4.877989 6.933499 6.066760 43 H 2.136516 7.994202 4.119914 6.556854 4.579253 44 H 2.813420 5.156331 2.673257 3.645019 2.556160 45 H 4.109558 4.603397 3.784962 2.558643 3.023081 46 H 4.246824 7.427320 6.271340 2.645504 3.063039 47 H 4.425966 8.601983 6.839905 3.873588 2.512080 48 H 3.062085 7.887290 5.749837 3.741397 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803776 10.085484 7.323718 5.425339 42 H 11.096164 12.249409 13.921802 11.567055 9.485214 43 H 9.734935 11.177491 13.144209 11.543321 9.235536 44 H 6.030342 7.107064 9.061096 8.306172 6.113448 45 H 4.832715 5.528821 7.345022 6.678459 4.606738 46 H 5.806965 6.876206 8.453110 6.377263 4.041463 47 H 5.372192 6.965003 8.865016 7.545873 5.158525 48 H 6.702986 8.111893 9.923971 8.087144 5.702617 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996550 4.538950 0.000000 45 H 4.566479 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390404 6.054177 4.766647 4.410674 47 H 4.896082 6.869826 5.981178 4.904670 4.824808 48 H 3.557383 5.128043 4.538495 4.413757 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607663693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000030 0.000008 -0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1352 736. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000032 0.000000704 0.000000482 2 9 0.000000358 0.000001102 0.000000673 3 9 -0.000000440 0.000000291 -0.000000159 4 8 -0.000000084 -0.000000102 -0.000000185 5 7 0.000000611 -0.000000365 0.000000498 6 7 0.000000706 -0.000000480 0.000000160 7 7 0.000001358 -0.000000591 0.000000466 8 7 -0.000000153 0.000000079 -0.000000197 9 7 -0.000000482 -0.000002044 -0.000001233 10 6 0.000000916 -0.000000707 0.000000044 11 6 0.000000922 -0.000000170 0.000000521 12 6 0.000000613 0.000000199 0.000000308 13 6 -0.000000014 0.000000390 0.000000184 14 6 -0.000000199 0.000000559 0.000000147 15 6 -0.000000693 0.000000903 0.000000011 16 6 -0.000000103 0.000000450 0.000000254 17 6 -0.000000123 0.000000359 0.000000090 18 6 -0.000000185 0.000000019 -0.000000135 19 6 -0.000000199 -0.000001793 -0.000000847 20 6 -0.000000180 -0.000000468 -0.000000388 21 6 -0.000000060 -0.000000639 -0.000000220 22 6 -0.000000140 -0.000001043 -0.000000515 23 6 -0.000000301 -0.000001322 -0.000000747 24 6 -0.000000446 -0.000001125 -0.000000797 25 6 -0.000000386 -0.000000708 -0.000000632 26 6 -0.000000037 0.000000515 0.000000224 27 6 -0.000000197 0.000000293 0.000000018 28 6 -0.000000378 0.000000574 0.000000044 29 6 -0.000000094 0.000000874 0.000000322 30 6 0.000000074 0.000001078 0.000000595 31 6 0.000000034 0.000000967 0.000000427 32 1 0.000001020 -0.000001177 0.000000059 33 1 0.000000893 0.000000245 0.000000545 34 1 -0.000000186 -0.000000171 -0.000000084 35 1 -0.000000037 0.000000991 0.000000405 36 1 0.000000016 0.000000311 0.000000132 37 1 0.000000144 -0.000000479 -0.000000110 38 1 0.000000024 -0.000001187 -0.000000497 39 1 -0.000000606 -0.000001334 -0.000000975 40 1 -0.000000509 -0.000000600 -0.000000567 41 1 -0.000000361 0.000000021 -0.000000170 42 1 -0.000000183 0.000001027 0.000000369 43 1 0.000000194 0.000001397 0.000000734 44 1 0.000000655 0.000000497 0.000000617 45 1 0.000000549 0.000000065 0.000000325 46 1 -0.000000811 0.000000547 -0.000000217 47 1 -0.000000817 0.000001054 0.000000002 48 1 -0.000000717 0.000000998 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000051 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= 2.32D-11 DEPred=-1.93D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00254 0.00307 0.00400 0.00509 Eigenvalues --- 0.00796 0.00942 0.01195 0.01432 0.01625 Eigenvalues --- 0.01798 0.01922 0.02044 0.02069 0.02082 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02239 0.02253 0.02266 0.02302 0.02397 Eigenvalues --- 0.02486 0.02510 0.03122 0.04631 0.04644 Eigenvalues --- 0.04883 0.05109 0.05447 0.05539 0.05580 Eigenvalues --- 0.05770 0.06002 0.06609 0.06732 0.07117 Eigenvalues --- 0.07416 0.08537 0.08571 0.09848 0.12606 Eigenvalues --- 0.14977 0.15570 0.15807 0.15876 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16020 0.16105 0.16183 0.16869 0.18404 Eigenvalues --- 0.18869 0.19331 0.20701 0.22008 0.22086 Eigenvalues --- 0.22365 0.22945 0.23077 0.23373 0.23864 Eigenvalues --- 0.23998 0.24637 0.24746 0.24860 0.24980 Eigenvalues --- 0.25085 0.25137 0.25816 0.26086 0.26734 Eigenvalues --- 0.27428 0.29299 0.29442 0.29552 0.31159 Eigenvalues --- 0.32416 0.33501 0.34422 0.34475 0.34522 Eigenvalues --- 0.34582 0.34694 0.34818 0.35290 0.35342 Eigenvalues --- 0.35414 0.35449 0.35473 0.35492 0.35596 Eigenvalues --- 0.35695 0.35962 0.36004 0.36365 0.36812 Eigenvalues --- 0.39739 0.40331 0.40957 0.41807 0.42335 Eigenvalues --- 0.42862 0.44167 0.45367 0.45682 0.46538 Eigenvalues --- 0.46710 0.46816 0.47496 0.47557 0.47947 Eigenvalues --- 0.48025 0.48376 0.49127 0.50783 0.51488 Eigenvalues --- 0.52337 0.53665 0.54162 0.56075 0.59259 Eigenvalues --- 0.63431 0.67520 1.25939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.48093631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85763241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 -0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82018 -0.00000 0.00000 -0.00000 -0.00000 -0.82018 D7 -2.91944 0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13220 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-0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.486850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979604 6.699427 2 9 0 -1.992927 10.817318 2.790000 3 9 0 2.391714 9.344655 -0.041144 4 8 0 1.083763 8.428167 4.480961 5 7 0 1.110818 11.214836 5.090536 6 7 0 2.125978 10.941476 5.938238 7 7 0 2.680520 12.652097 4.565138 8 7 0 -0.489388 7.380089 6.492351 9 7 0 3.766343 4.199563 11.972100 10 6 0 3.039770 11.828152 5.583331 11 6 0 1.458939 12.232365 4.281672 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344650 4.379815 15 6 0 -1.369934 7.119552 3.456025 16 6 0 -1.475390 7.895776 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772209 19 6 0 2.981162 4.681609 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110614 6.362681 10.063655 22 6 0 0.820001 5.786789 10.912807 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265877 5.345490 9.012168 25 6 0 1.325436 5.920791 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284520 1.974888 28 6 0 1.303362 9.709065 0.659848 29 6 0 0.339646 10.492819 0.044271 30 6 0 -0.778891 10.860404 0.785716 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885207 6.083318 33 1 0 0.800423 12.633034 3.523715 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070065 8.960987 37 1 0 -1.020707 6.776022 10.485695 38 1 0 0.630802 5.739470 11.979769 39 1 0 3.190810 4.948465 8.607671 40 1 0 1.513919 5.969651 7.105315 41 1 0 1.961096 8.671640 2.422042 42 1 0 0.462828 10.805708 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941789 11.087790 4.836459 45 1 0 -0.251483 10.115239 6.146727 46 1 0 -0.490352 6.497012 3.635664 47 1 0 -2.265419 6.519786 3.637637 48 1 0 -1.371623 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610028 2.852690 0.000000 6 N 5.939287 5.185769 6.194632 3.086518 1.350509 7 N 7.633138 5.325283 5.678064 4.516448 2.192197 8 N 2.556046 5.270918 7.405864 2.760246 4.385320 9 N 9.349189 12.699403 13.140762 9.010799 10.179479 10 C 7.219427 5.844016 6.182430 4.074442 2.083233 11 C 6.595990 4.017814 5.281636 3.827845 1.345665 12 C 4.088695 3.015325 5.833804 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597435 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976862 5.927839 18 C 2.543211 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241450 7.976193 9.179789 20 C 3.982842 7.642769 9.471576 4.748526 6.060818 21 C 4.699232 8.734584 10.828702 6.071181 7.054588 22 C 6.073791 9.959859 11.624016 6.958095 7.965369 23 C 6.764639 10.225721 11.203590 6.762863 8.012620 24 C 6.297183 9.316314 9.898062 5.606436 7.152802 25 C 4.981853 7.997008 8.961782 4.468580 6.129245 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665983 28 C 7.595435 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007336 6.918983 6.822184 4.796761 3.125431 33 H 6.776552 3.411447 5.104298 4.321748 2.136015 34 H 4.098935 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605827 6.040634 6.851351 37 H 4.423415 8.746485 11.360318 6.573827 7.304396 38 H 6.770045 10.822215 12.672826 7.979121 8.813148 39 H 7.122443 9.754992 9.734837 5.794627 7.480909 40 H 4.926433 7.376977 7.951921 3.621680 5.633275 41 H 6.560959 4.513716 2.589530 2.251254 3.783079 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316472 6.159690 3.361969 2.072170 45 H 3.497462 3.846188 6.772743 2.721005 2.044631 46 H 4.208446 4.651658 5.471225 2.630917 5.190208 47 H 3.463484 4.388796 6.572838 3.945900 5.962666 48 H 4.611362 3.467376 4.882057 3.365832 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195199 11.291034 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435018 3.603346 3.376482 10.049092 3.473956 13 C 3.297850 4.422835 2.970392 10.011488 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945888 3.172146 10.364903 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261960 10.414767 6.486625 1.163221 9.128203 20 C 5.644370 7.883929 2.462906 5.393102 6.870756 21 C 6.556430 8.808001 3.732667 4.832395 7.737545 22 C 7.281670 9.533462 4.877862 3.510316 8.356360 23 C 7.207972 9.424022 5.089848 2.592209 8.192291 24 C 6.386210 8.563557 4.252124 3.510804 7.374330 25 C 5.553134 7.755986 2.871228 4.833460 6.673562 26 C 4.022952 4.382452 4.426895 11.345025 4.658968 27 C 4.396858 4.502872 5.181689 11.508514 4.787256 28 C 5.482421 5.080284 6.531169 12.821386 5.634387 29 C 6.175041 5.529956 7.207921 13.914756 6.305154 30 C 5.915515 5.427864 6.690447 13.789893 6.207721 31 C 4.908446 4.873114 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371510 9.685058 1.081949 33 H 3.232396 2.149346 6.170077 12.300217 3.147146 34 H 3.262998 5.058654 1.906682 8.162999 4.411177 35 H 5.086795 6.131017 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350807 7.717456 8.208695 37 H 6.923294 9.125806 4.073572 5.635902 8.126787 38 H 8.111505 10.342268 5.835941 3.493278 9.153666 39 H 6.646496 8.714839 4.891955 3.494492 7.516617 40 H 5.143513 7.243517 2.525529 5.647320 6.242330 41 H 4.188434 4.577606 4.923453 10.698692 4.595743 42 H 7.122887 6.256773 8.280926 14.915691 7.130762 43 H 6.712479 6.093368 7.452643 14.704488 6.974864 44 H 3.262901 3.954971 4.085792 10.978686 4.118102 45 H 2.525561 4.187328 2.767147 9.223509 3.752843 46 H 5.648034 6.985945 2.990064 9.638147 6.684027 47 H 6.642927 7.932705 3.470417 10.546509 7.753031 48 H 6.086543 6.954890 4.179175 11.326856 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214632 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395018 8.971959 8.927802 8.919858 9.263328 20 C 7.400797 5.369048 5.282674 4.933505 5.478243 21 C 8.387372 6.411948 6.528227 6.146274 6.769011 22 C 9.269608 7.492040 7.594789 7.344567 7.885154 23 C 9.276113 7.683371 7.628821 7.543309 7.934234 24 C 8.393914 6.839673 6.597724 6.598998 6.872928 25 C 7.415355 5.641202 5.342533 5.237033 5.562492 26 C 3.319377 2.518484 1.525002 2.538028 2.997899 27 C 3.752884 3.588086 2.534632 3.622767 3.664266 28 C 4.416883 4.729876 3.809715 4.770086 4.655180 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415382 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626136 6.565045 6.820631 6.312883 7.046717 38 H 10.104662 8.352794 8.556339 8.275264 8.863508 39 H 8.646897 7.296814 6.938830 7.074678 7.214808 40 H 6.870049 5.155181 4.626925 4.613642 4.791262 41 H 4.048352 3.828855 2.726278 3.862660 3.817573 42 H 5.548016 6.138495 5.438463 6.176490 6.056580 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236015 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579275 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769960 32 H 6.778148 7.957511 7.075128 8.929945 7.175038 33 H 5.731468 7.623103 7.225669 11.307618 8.093145 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008742 9.885171 6.130638 45 H 2.556776 3.927374 3.540338 8.132687 4.485851 46 H 2.766980 4.796040 4.187495 8.573709 5.083854 47 H 2.690400 4.482068 4.395356 9.435931 5.582071 48 H 3.436364 5.706829 5.403153 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030880 7.922140 6.712026 27 C 8.697885 9.605018 9.358668 8.136329 7.052382 28 C 10.081131 10.988223 10.717046 9.472512 8.413210 29 C 10.846605 11.853376 11.708249 10.518011 9.377272 30 C 10.332292 11.439230 11.457123 10.361438 9.131449 31 C 8.978972 10.109923 10.189648 9.146657 7.884820 32 H 7.951007 8.403069 8.135502 7.371893 6.861240 33 H 9.105940 10.073239 10.138287 9.240074 8.181398 34 H 5.102822 5.998503 5.846029 4.729600 3.535331 35 H 6.804433 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388229 6.405611 42 H 11.923661 12.919324 12.745113 11.534163 10.415426 43 H 11.065175 12.224311 12.324941 11.274798 10.012090 44 H 7.095145 8.253879 8.567169 7.791000 6.554633 45 H 5.426220 6.526797 6.825640 6.107238 4.917449 46 H 6.440599 7.428206 7.307458 6.150577 4.919995 47 H 6.779497 7.936321 8.091870 7.127215 5.814841 48 H 7.831908 8.934949 8.934952 7.822167 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626979 5.615440 6.434932 7.196472 7.206201 33 H 3.175249 3.709727 4.123623 4.110884 3.623960 34 H 3.195827 3.611671 4.996596 5.879344 5.635647 35 H 2.766337 4.044084 5.002187 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143705 10.514338 11.166399 10.527594 38 H 10.055521 10.629023 12.014601 12.850494 12.390238 39 H 8.144234 8.173378 9.454822 10.592489 10.577926 40 H 5.893128 6.116820 7.454636 8.467367 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324182 3.653381 4.731826 5.436311 5.219641 47 H 4.007284 4.726372 5.636925 5.956814 5.402239 48 H 2.666387 3.192211 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042225 4.992244 0.000000 35 H 2.835496 7.123683 4.774903 3.474304 0.000000 36 H 7.861104 8.762337 8.544101 5.215459 5.207898 37 H 9.150531 8.406411 9.278484 5.631179 6.818201 38 H 11.044688 9.158237 10.911226 7.021992 8.942650 39 H 9.440826 7.425739 9.519094 5.018925 8.084032 40 H 7.126592 6.496674 7.598527 2.751786 5.630508 41 H 3.369662 5.280072 4.272410 3.172679 4.523885 42 H 3.390750 7.977531 4.877960 6.933499 6.066762 43 H 2.136516 7.994229 4.119914 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645021 2.556164 45 H 4.109555 4.603391 3.784969 2.558646 3.023074 46 H 4.246819 7.427318 6.271315 2.645509 3.063039 47 H 4.425964 8.601980 6.839895 3.873591 2.512080 48 H 3.062080 7.887298 5.749817 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323676 5.425289 42 H 11.096166 12.249444 13.921827 11.567019 9.485176 43 H 9.734942 11.177530 13.144237 11.543289 9.235502 44 H 6.030369 7.107140 9.061150 8.306126 6.113392 45 H 4.832733 5.528898 7.345077 6.678411 4.606673 46 H 5.806957 6.876193 8.453102 6.377288 4.041496 47 H 5.372178 6.964973 8.864995 7.545907 5.158568 48 H 6.702978 8.111887 9.923967 8.087160 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766650 4.410676 47 H 4.896078 6.869822 5.981176 4.904675 4.824806 48 H 3.557381 5.128037 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610095345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000034 -0.000009 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 453. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2014 59. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 453. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2948 2832. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000103 0.000000772 0.000000303 2 9 0.000000305 0.000001113 0.000000673 3 9 -0.000000485 0.000000328 -0.000000155 4 8 -0.000000136 -0.000000021 -0.000000324 5 7 0.000000834 0.000000027 0.000000197 6 7 0.000000906 -0.000000668 0.000000292 7 7 0.000000851 -0.000000515 0.000000170 8 7 -0.000000396 0.000000128 -0.000000044 9 7 -0.000000433 -0.000002068 -0.000001191 10 6 0.000000912 -0.000001000 0.000000332 11 6 0.000000892 -0.000000057 0.000000528 12 6 0.000000538 0.000000025 0.000000346 13 6 0.000000121 0.000000493 0.000000138 14 6 -0.000000213 0.000000600 0.000000221 15 6 -0.000000643 0.000000792 0.000000011 16 6 0.000000034 0.000000439 0.000000066 17 6 0.000000054 0.000000350 0.000000052 18 6 -0.000000060 -0.000000151 0.000000040 19 6 -0.000000328 -0.000001751 -0.000000959 20 6 -0.000000192 -0.000000449 -0.000000268 21 6 -0.000000007 -0.000000624 -0.000000425 22 6 0.000000051 -0.000001069 -0.000000584 23 6 -0.000000416 -0.000001251 -0.000000756 24 6 -0.000000548 -0.000001136 -0.000000797 25 6 -0.000000377 -0.000000774 -0.000000477 26 6 0.000000006 0.000000505 0.000000244 27 6 -0.000000214 0.000000334 -0.000000010 28 6 -0.000000308 0.000000474 0.000000168 29 6 -0.000000120 0.000000918 0.000000288 30 6 0.000000081 0.000001099 0.000000497 31 6 0.000000088 0.000000937 0.000000507 32 1 0.000001102 -0.000001147 0.000000084 33 1 0.000000991 0.000000161 0.000000678 34 1 -0.000000242 -0.000000191 0.000000022 35 1 -0.000000048 0.000000994 0.000000403 36 1 0.000000072 0.000000288 0.000000206 37 1 0.000000138 -0.000000405 -0.000000106 38 1 0.000000055 -0.000001162 -0.000000497 39 1 -0.000000637 -0.000001368 -0.000000947 40 1 -0.000000549 -0.000000633 -0.000000589 41 1 -0.000000366 0.000000047 -0.000000199 42 1 -0.000000178 0.000001024 0.000000367 43 1 0.000000177 0.000001401 0.000000741 44 1 0.000000663 0.000000479 0.000000537 45 1 0.000000543 0.000000090 0.000000391 46 1 -0.000000849 0.000000559 -0.000000238 47 1 -0.000000841 0.000001045 0.000000005 48 1 -0.000000724 0.000001014 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000619 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 0.000000048 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= 6.82D-12 DEPred=-2.49D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00263 0.00304 0.00401 0.00486 Eigenvalues --- 0.00802 0.00946 0.01211 0.01426 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02069 0.02082 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02232 Eigenvalues --- 0.02240 0.02253 0.02266 0.02302 0.02399 Eigenvalues --- 0.02486 0.02510 0.03126 0.04634 0.04646 Eigenvalues --- 0.04909 0.05115 0.05441 0.05540 0.05582 Eigenvalues --- 0.05747 0.06015 0.06632 0.06732 0.07117 Eigenvalues --- 0.07415 0.08544 0.08567 0.09860 0.12610 Eigenvalues --- 0.14996 0.15584 0.15816 0.15878 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16020 0.16106 0.16180 0.16863 0.18451 Eigenvalues --- 0.18911 0.19317 0.20777 0.22015 0.22145 Eigenvalues --- 0.22394 0.22951 0.23108 0.23361 0.23858 Eigenvalues --- 0.23996 0.24632 0.24753 0.24866 0.24978 Eigenvalues --- 0.25086 0.25133 0.25813 0.26096 0.26725 Eigenvalues --- 0.27436 0.29293 0.29440 0.29550 0.31151 Eigenvalues --- 0.32444 0.33487 0.34441 0.34482 0.34523 Eigenvalues --- 0.34592 0.34693 0.34820 0.35302 0.35348 Eigenvalues --- 0.35414 0.35449 0.35473 0.35492 0.35604 Eigenvalues --- 0.35698 0.35959 0.35993 0.36371 0.36811 Eigenvalues --- 0.39749 0.40347 0.40957 0.41806 0.42340 Eigenvalues --- 0.42884 0.44191 0.45366 0.45809 0.46536 Eigenvalues --- 0.46758 0.46818 0.47497 0.47554 0.47949 Eigenvalues --- 0.48035 0.48353 0.49171 0.50796 0.51545 Eigenvalues --- 0.52369 0.53680 0.54161 0.56063 0.59290 Eigenvalues --- 0.63417 0.67555 1.25968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.45037962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81102763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -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 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.287709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979604 6.699425 2 9 0 -1.992927 10.817311 2.790000 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428164 4.480961 5 7 0 1.110810 11.214839 5.090537 6 7 0 2.125983 10.941476 5.938223 7 7 0 2.680492 12.652123 4.565143 8 7 0 -0.489386 7.380081 6.492348 9 7 0 3.766334 4.199550 11.972101 10 6 0 3.039762 11.828166 5.583319 11 6 0 1.458912 12.232384 4.281685 12 6 0 -0.109655 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352559 8.344642 4.379811 15 6 0 -1.369925 7.119545 3.456022 16 6 0 -1.475387 7.895769 5.810364 17 6 0 -2.183655 7.277685 8.054405 18 6 0 -0.864063 7.030348 7.772208 19 6 0 2.981155 4.681599 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110594 6.362722 10.063660 22 6 0 0.820018 5.786827 10.912812 23 6 0 2.016296 5.273465 10.389818 24 6 0 2.265854 5.345441 9.012163 25 6 0 1.325416 5.920745 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100026 32 1 0 3.997562 11.885223 6.083296 33 1 0 0.800384 12.633058 3.523741 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979660 4.144129 36 1 0 -2.733848 7.070069 8.960988 37 1 0 -1.020670 6.776100 10.485701 38 1 0 0.630835 5.739542 11.979778 39 1 0 3.190770 4.948381 8.607663 40 1 0 1.513883 5.969573 7.105305 41 1 0 1.961105 8.671648 2.422045 42 1 0 0.462836 10.805717 -0.986425 43 1 0 -1.565313 11.471706 0.356969 44 1 0 -0.941795 11.087779 4.836464 45 1 0 -0.251481 10.115230 6.146730 46 1 0 -0.490342 6.497007 3.635663 47 1 0 -2.265408 6.519776 3.637631 48 1 0 -1.371611 7.427551 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447151 3.883772 5.610024 2.852696 0.000000 6 N 5.939290 5.185764 6.194608 3.086514 1.350509 7 N 7.633129 5.325271 5.678068 4.516465 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385324 9 N 9.349188 12.699403 13.140767 9.010801 10.179490 10 C 7.219426 5.844007 6.182412 4.074448 2.083232 11 C 6.595976 4.017804 5.281651 3.827863 1.345665 12 C 4.088685 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715532 3.808568 5.597440 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268816 17 C 1.714619 6.346597 9.525983 4.976861 5.927832 18 C 2.543211 6.359074 8.775229 4.071884 5.348032 19 C 8.188816 11.582905 12.241455 7.976195 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699233 8.734568 10.828692 6.071167 7.054560 22 C 6.073791 9.959845 11.624008 6.958084 7.965347 23 C 6.764638 10.225719 11.203594 6.762864 8.012628 24 C 6.297181 9.316324 9.898078 5.606452 7.152840 25 C 4.981850 7.997019 8.961799 4.468598 6.129284 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344877 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611590 1.354404 4.068872 3.688158 3.682267 32 H 8.007340 6.918973 6.822156 4.796763 3.125431 33 H 6.776531 3.411437 5.104335 4.321772 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851343 37 H 4.423417 8.746456 11.360297 6.573802 7.304342 38 H 6.770046 10.822195 12.672811 7.979104 8.813110 39 H 7.122441 9.755012 9.734865 5.794654 7.480969 40 H 4.926429 7.377001 7.951952 3.621719 5.633345 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150505 2.316473 6.159691 3.361969 2.072169 45 H 3.497455 3.846192 6.772741 2.721004 2.044632 46 H 4.208452 4.651660 5.471231 2.630915 5.190211 47 H 3.463493 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882061 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195216 11.291062 7.632472 0.000000 10 C 1.321805 1.358184 5.750363 9.976985 0.000000 11 C 2.203530 1.322417 5.676948 11.357514 2.087278 12 C 2.435019 3.603345 3.376479 10.049092 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945895 3.172145 10.364899 6.792778 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039418 8.044841 2.306741 7.760518 7.355081 18 C 5.253646 7.379261 1.378673 6.862441 6.561260 19 C 8.261977 10.414793 6.486625 1.163221 9.128229 20 C 5.644379 7.883939 2.462906 5.393102 6.870769 21 C 6.556408 8.807975 3.732663 4.832395 7.737524 22 C 7.281654 9.533444 4.877859 3.510316 8.356346 23 C 7.207986 9.424043 5.089848 2.592209 8.192314 24 C 6.386257 8.563616 4.252127 3.510803 7.374390 25 C 5.553183 7.756042 2.871232 4.833460 6.673621 26 C 4.022939 4.382452 4.426895 11.345027 4.658958 27 C 4.396839 4.502876 5.181691 11.508518 4.787244 28 C 5.482399 5.080285 6.531171 12.821390 5.634370 29 C 6.175022 5.529950 7.207921 13.914759 6.305135 30 C 5.915500 5.427854 6.690447 13.789894 6.207705 31 C 4.908434 4.873106 5.365948 12.571722 5.433828 32 H 2.101074 2.151185 6.371524 9.685095 1.081949 33 H 3.232397 2.149346 6.170081 12.300232 3.147146 34 H 3.263000 5.058671 1.906682 8.163001 4.411186 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909620 8.932965 3.350806 7.717451 8.208697 37 H 6.923246 9.125747 4.073565 5.635903 8.126735 38 H 8.111472 10.342229 5.835937 3.493278 9.153631 39 H 6.646568 8.714930 4.891960 3.494491 7.516708 40 H 5.143594 7.243609 2.525537 5.647320 6.242423 41 H 4.188414 4.577617 4.923456 10.698696 4.595733 42 H 7.122867 6.256766 8.280927 14.915695 7.130742 43 H 6.712466 6.093354 7.452642 14.704489 6.974848 44 H 3.262904 3.954966 4.085786 10.978684 4.118101 45 H 2.525567 4.187327 2.767144 9.223506 3.752846 46 H 5.648030 6.985956 2.990062 9.638143 6.684029 47 H 6.642926 7.932710 3.470416 10.546505 7.753033 48 H 6.086536 6.954894 4.179174 11.326852 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817663 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395035 8.971958 8.927802 8.919857 9.263325 20 C 7.400801 5.369042 5.282673 4.933504 5.478243 21 C 8.387343 6.411919 6.528212 6.146268 6.769016 22 C 9.269586 7.492017 7.594777 7.344563 7.885158 23 C 9.276126 7.683369 7.628821 7.543308 7.934232 24 C 8.393960 6.839692 6.597737 6.599000 6.872921 25 C 7.415401 5.641224 5.342548 5.237037 5.562484 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655184 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925678 34 H 4.415398 2.666159 1.923663 2.470061 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131704 5.747479 5.876954 4.951734 5.671630 37 H 8.626076 6.564996 6.820603 6.312873 7.046725 38 H 10.104620 8.352759 8.556320 8.275258 8.863514 39 H 8.646971 7.296850 6.938854 7.074684 7.214797 40 H 6.870128 5.155227 4.626957 4.613649 4.791247 41 H 4.048371 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081098 4.701141 5.099711 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177360 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764128 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579276 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957519 7.075142 8.929979 7.175057 33 H 5.731465 7.623085 7.225664 11.307631 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607634 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521881 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139472 5.008730 9.885167 6.130629 45 H 2.556774 3.927363 3.540329 8.132683 4.485843 46 H 2.766980 4.796045 4.187496 8.573705 5.083854 47 H 2.690402 4.482076 4.395359 9.435928 5.582072 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077176 9.030880 7.922154 6.712041 27 C 8.697873 9.605008 9.358670 8.136344 7.052399 28 C 10.081119 10.988214 10.717048 9.472527 8.413226 29 C 10.846592 11.853366 11.708250 10.518025 9.377286 30 C 10.332278 11.439218 11.457123 10.361451 9.131462 31 C 8.978956 10.109911 10.189647 9.146669 7.884833 32 H 7.950991 8.403061 8.135532 7.371962 6.861305 33 H 9.105906 10.073214 10.138297 9.240116 8.181438 34 H 5.102810 5.998492 5.846030 4.729613 3.535349 35 H 6.804427 8.074363 8.403164 7.546262 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388247 6.405629 42 H 11.923649 12.919314 12.745115 11.534178 10.415441 43 H 11.065160 12.224298 12.324940 11.274810 10.012102 44 H 7.095113 8.253852 8.567163 7.791015 6.554650 45 H 5.426187 6.526769 6.825635 6.107255 4.917470 46 H 6.440604 7.428210 7.307455 6.150567 4.919985 47 H 6.779509 7.936330 8.091867 7.127201 5.814826 48 H 7.831910 8.934950 8.934950 7.822161 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434907 7.196447 7.206180 33 H 3.175268 3.709758 4.123656 4.110907 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033416 9.220822 37 H 8.340645 9.143681 10.514315 11.166374 10.527567 38 H 10.055502 10.629006 12.014584 12.850476 12.390219 39 H 8.144259 8.173405 9.454849 10.592514 10.577950 40 H 5.893158 6.116852 7.454666 8.467395 8.313495 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726376 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042234 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861100 8.762345 8.544079 5.215458 5.207899 37 H 9.150503 8.406364 9.278420 5.631156 6.818190 38 H 11.044669 9.158206 10.911181 7.021976 8.942643 39 H 9.440849 7.425841 9.519163 5.018949 8.084040 40 H 7.126619 6.496774 7.598599 2.751825 5.630517 41 H 3.369662 5.280055 4.272445 3.172681 4.523885 42 H 3.390750 7.977504 4.877982 6.933499 6.066761 43 H 2.136516 7.994209 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556161 45 H 4.109557 4.603396 3.784963 2.558643 3.023079 46 H 4.246822 7.427318 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873589 2.512080 48 H 3.062083 7.887292 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803786 10.085492 7.323706 5.425324 42 H 11.096165 12.249419 13.921809 11.567045 9.485203 43 H 9.734938 11.177502 13.144217 11.543311 9.235526 44 H 6.030351 7.107086 9.061111 8.306157 6.113430 45 H 4.832722 5.528844 7.345038 6.678443 4.606717 46 H 5.806962 6.876203 8.453109 6.377273 4.041475 47 H 5.372187 6.964994 8.865011 7.545885 5.158540 48 H 6.702983 8.111892 9.923971 8.087151 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410675 47 H 4.896082 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608416159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000026 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 729 43. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000076 0.000000720 0.000000415 2 9 0.000000341 0.000001116 0.000000681 3 9 -0.000000460 0.000000300 -0.000000143 4 8 -0.000000114 -0.000000092 -0.000000116 5 7 0.000000631 -0.000000332 0.000000451 6 7 0.000000691 -0.000000500 0.000000106 7 7 0.000001320 -0.000000555 0.000000478 8 7 -0.000000136 0.000000070 -0.000000196 9 7 -0.000000435 -0.000002064 -0.000001192 10 6 0.000000983 -0.000000706 0.000000095 11 6 0.000000912 -0.000000197 0.000000509 12 6 0.000000546 0.000000251 0.000000352 13 6 -0.000000026 0.000000314 0.000000170 14 6 -0.000000199 0.000000639 0.000000181 15 6 -0.000000691 0.000000873 0.000000003 16 6 -0.000000179 0.000000478 0.000000160 17 6 -0.000000116 0.000000322 0.000000122 18 6 -0.000000164 -0.000000000 -0.000000058 19 6 -0.000000286 -0.000001761 -0.000000917 20 6 -0.000000169 -0.000000485 -0.000000351 21 6 -0.000000063 -0.000000633 -0.000000276 22 6 -0.000000169 -0.000001030 -0.000000489 23 6 -0.000000260 -0.000001336 -0.000000746 24 6 -0.000000424 -0.000001140 -0.000000815 25 6 -0.000000430 -0.000000692 -0.000000608 26 6 -0.000000043 0.000000530 0.000000208 27 6 -0.000000235 0.000000315 0.000000030 28 6 -0.000000320 0.000000545 0.000000044 29 6 -0.000000115 0.000000883 0.000000330 30 6 0.000000065 0.000001090 0.000000571 31 6 0.000000094 0.000000918 0.000000458 32 1 0.000001024 -0.000001177 0.000000057 33 1 0.000000905 0.000000219 0.000000565 34 1 -0.000000157 -0.000000151 -0.000000156 35 1 -0.000000028 0.000000962 0.000000412 36 1 0.000000023 0.000000320 0.000000135 37 1 0.000000162 -0.000000468 -0.000000108 38 1 0.000000036 -0.000001177 -0.000000489 39 1 -0.000000610 -0.000001346 -0.000000972 40 1 -0.000000511 -0.000000609 -0.000000570 41 1 -0.000000355 0.000000021 -0.000000178 42 1 -0.000000181 0.000001030 0.000000362 43 1 0.000000192 0.000001399 0.000000734 44 1 0.000000665 0.000000482 0.000000619 45 1 0.000000556 0.000000055 0.000000318 46 1 -0.000000815 0.000000540 -0.000000222 47 1 -0.000000812 0.000001062 0.000000005 48 1 -0.000000717 0.000000998 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 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= -3.64D-11 DEPred=-1.29D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00254 0.00307 0.00400 0.00508 Eigenvalues --- 0.00798 0.00943 0.01199 0.01430 0.01626 Eigenvalues --- 0.01798 0.01923 0.02044 0.02069 0.02082 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02240 0.02253 0.02266 0.02302 0.02397 Eigenvalues --- 0.02486 0.02509 0.03123 0.04632 0.04646 Eigenvalues --- 0.04886 0.05111 0.05449 0.05540 0.05581 Eigenvalues --- 0.05770 0.06002 0.06613 0.06732 0.07123 Eigenvalues --- 0.07417 0.08541 0.08571 0.09855 0.12610 Eigenvalues --- 0.14992 0.15578 0.15810 0.15878 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16020 0.16105 0.16184 0.16871 0.18401 Eigenvalues --- 0.18883 0.19327 0.20732 0.22009 0.22102 Eigenvalues --- 0.22358 0.22950 0.23072 0.23373 0.23869 Eigenvalues --- 0.23993 0.24634 0.24751 0.24863 0.24977 Eigenvalues --- 0.25086 0.25136 0.25817 0.26103 0.26722 Eigenvalues --- 0.27429 0.29313 0.29441 0.29555 0.31160 Eigenvalues --- 0.32444 0.33491 0.34429 0.34477 0.34521 Eigenvalues --- 0.34581 0.34693 0.34819 0.35298 0.35344 Eigenvalues --- 0.35414 0.35448 0.35473 0.35491 0.35601 Eigenvalues --- 0.35696 0.35963 0.36008 0.36370 0.36814 Eigenvalues --- 0.39746 0.40343 0.40978 0.41815 0.42336 Eigenvalues --- 0.42874 0.44179 0.45368 0.45720 0.46533 Eigenvalues --- 0.46734 0.46817 0.47498 0.47548 0.47952 Eigenvalues --- 0.48033 0.48369 0.49123 0.50786 0.51495 Eigenvalues --- 0.52333 0.53675 0.54153 0.56075 0.59263 Eigenvalues --- 0.63461 0.67536 1.25969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.40059904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83951261D-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 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 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-3.12904 D102 0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.074674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817318 2.790000 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941475 5.938237 7 7 0 2.680519 12.652098 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199563 11.972100 10 6 0 3.039770 11.828151 5.583329 11 6 0 1.458938 12.232366 4.281674 12 6 0 -0.109653 10.439078 5.114307 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362684 10.063655 22 6 0 0.820002 5.786792 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325435 5.920788 8.171878 26 6 0 0.072053 9.645870 2.730913 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885206 6.083316 33 1 0 0.800421 12.633036 3.523718 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020706 6.776026 10.485695 38 1 0 0.630803 5.739475 11.979769 39 1 0 3.190808 4.948462 8.607671 40 1 0 1.513917 5.969647 7.105314 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462829 10.805709 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371623 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883777 5.610028 2.852690 0.000000 6 N 5.939289 5.185769 6.194629 3.086518 1.350509 7 N 7.633139 5.325282 5.678064 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010798 10.179478 10 C 7.219428 5.844016 6.182428 4.074443 2.083233 11 C 6.595990 4.017813 5.281637 3.827847 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976862 5.927839 18 C 2.543211 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241450 7.976193 9.179788 20 C 3.982842 7.642769 9.471576 4.748526 6.060818 21 C 4.699232 8.734583 10.828701 6.071180 7.054586 22 C 6.073791 9.959857 11.624015 6.958094 7.965367 23 C 6.764639 10.225720 11.203590 6.762862 8.012619 24 C 6.297183 9.316314 9.898063 5.606437 7.152803 25 C 4.981852 7.997008 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007338 6.918982 6.822181 4.796761 3.125431 33 H 6.776551 3.411447 5.104301 4.321750 2.136015 34 H 4.098936 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448586 7.257545 10.605827 6.040634 6.851351 37 H 4.423416 8.746483 11.360317 6.573825 7.304392 38 H 6.770045 10.822214 12.672825 7.979120 8.813144 39 H 7.122443 9.754992 9.734838 5.794628 7.480911 40 H 4.926433 7.376978 7.951923 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150522 2.316472 6.159689 3.361969 2.072170 45 H 3.497463 3.846188 6.772742 2.721006 2.044631 46 H 4.208446 4.651658 5.471225 2.630916 5.190208 47 H 3.463484 4.388795 6.572839 3.945900 5.962666 48 H 4.611361 3.467375 4.882058 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195198 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435019 3.603346 3.376481 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364903 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760520 7.355080 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261960 10.414767 6.486625 1.163221 9.128202 20 C 5.644370 7.883929 2.462906 5.393102 6.870756 21 C 6.556428 8.807998 3.732667 4.832395 7.737543 22 C 7.281668 9.533459 4.877861 3.510317 8.356358 23 C 7.207971 9.424022 5.089848 2.592209 8.192291 24 C 6.386211 8.563559 4.252124 3.510804 7.374332 25 C 5.553135 7.755988 2.871228 4.833460 6.673564 26 C 4.022951 4.382451 4.426895 11.345025 4.658967 27 C 4.396856 4.502872 5.181689 11.508514 4.787255 28 C 5.482418 5.080284 6.531169 12.821386 5.634385 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915514 5.427864 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685058 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262998 5.058655 1.906682 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350807 7.717456 8.208696 37 H 6.923291 9.125802 4.073572 5.635902 8.126784 38 H 8.111502 10.342265 5.835941 3.493278 9.153663 39 H 6.646498 8.714842 4.891956 3.494492 7.516620 40 H 5.143516 7.243521 2.525530 5.647320 6.242334 41 H 4.188432 4.577606 4.923454 10.698692 4.595741 42 H 7.122885 6.256772 8.280926 14.915691 7.130760 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085791 10.978685 4.118102 45 H 2.525562 4.187328 2.767146 9.223508 3.752844 46 H 5.648034 6.985945 2.990065 9.638148 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086542 6.954890 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395018 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369047 5.282674 4.933505 5.478243 21 C 8.387370 6.411946 6.528226 6.146273 6.769012 22 C 9.269606 7.492038 7.594788 7.344567 7.885155 23 C 9.276113 7.683370 7.628821 7.543309 7.934235 24 C 8.393915 6.839673 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342533 5.237033 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588086 2.534632 3.622767 3.664267 28 C 4.416884 4.729876 3.809715 4.770087 4.655180 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666160 1.923663 2.470062 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626132 6.565042 6.820629 6.312882 7.046718 38 H 10.104658 8.352792 8.556338 8.275264 8.863509 39 H 8.646900 7.296815 6.938831 7.074679 7.214808 40 H 6.870052 5.155182 4.626926 4.613642 4.791262 41 H 4.048353 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176490 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929945 7.175039 33 H 5.731468 7.623101 7.225669 11.307618 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885170 6.130637 45 H 2.556776 3.927374 3.540337 8.132686 4.485850 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482068 4.395357 9.435932 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136329 7.052383 28 C 10.081130 10.988223 10.717046 9.472512 8.413211 29 C 10.846604 11.853376 11.708249 10.518011 9.377272 30 C 10.332291 11.439229 11.457123 10.361439 9.131449 31 C 8.978970 10.109922 10.189647 9.146657 7.884820 32 H 7.951005 8.403068 8.135502 7.371895 6.861242 33 H 9.105937 10.073236 10.138287 9.240076 8.181399 34 H 5.102821 5.998502 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095143 8.253877 8.567167 7.791000 6.554633 45 H 5.426217 6.526794 6.825639 6.107238 4.917450 46 H 6.440600 7.428207 7.307459 6.150578 4.919996 47 H 6.779498 7.936322 8.091870 7.127215 5.814841 48 H 7.831908 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434929 7.196469 7.206199 33 H 3.175251 3.709729 4.123626 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143703 10.514336 11.166398 10.527592 38 H 10.055520 10.629022 12.014599 12.850493 12.390237 39 H 8.144235 8.173379 9.454823 10.592490 10.577927 40 H 5.893130 6.116821 7.454637 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324182 3.653381 4.731826 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544100 5.215459 5.207898 37 H 9.150529 8.406408 9.278480 5.631177 6.818200 38 H 11.044687 9.158235 10.911222 7.021990 8.942649 39 H 9.440827 7.425742 9.519097 5.018926 8.084033 40 H 7.126593 6.496678 7.598530 2.751788 5.630509 41 H 3.369662 5.280070 4.272413 3.172680 4.523885 42 H 3.390750 7.977529 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119914 6.556854 4.579256 44 H 2.813416 5.156331 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558646 3.023074 46 H 4.246819 7.427318 6.271317 2.645510 3.063039 47 H 4.425964 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323678 5.425291 42 H 11.096166 12.249442 13.921826 11.567021 9.485177 43 H 9.734942 11.177528 13.144236 11.543289 9.235503 44 H 6.030368 7.107136 9.061147 8.306126 6.113393 45 H 4.832733 5.528895 7.345074 6.678412 4.606675 46 H 5.806957 6.876195 8.453103 6.377288 4.041496 47 H 5.372178 6.964975 8.864997 7.545907 5.158568 48 H 6.702978 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766649 4.410676 47 H 4.896078 6.869822 5.981175 4.904675 4.824806 48 H 3.557382 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610208823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1361. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1352 736. 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 3162 816. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 0.000000772 0.000000320 2 9 0.000000302 0.000001114 0.000000683 3 9 -0.000000494 0.000000327 -0.000000139 4 8 -0.000000129 -0.000000031 -0.000000259 5 7 0.000000763 0.000000021 0.000000163 6 7 0.000000955 -0.000000732 0.000000371 7 7 0.000000815 -0.000000597 0.000000265 8 7 -0.000000270 0.000000073 0.000000010 9 7 -0.000000456 -0.000002051 -0.000001212 10 6 0.000000945 -0.000000870 0.000000219 11 6 0.000000994 0.000000026 0.000000465 12 6 0.000000473 0.000000038 0.000000346 13 6 0.000000094 0.000000409 0.000000155 14 6 -0.000000189 0.000000622 0.000000207 15 6 -0.000000659 0.000000803 -0.000000002 16 6 -0.000000092 0.000000476 0.000000071 17 6 0.000000071 0.000000333 0.000000050 18 6 -0.000000086 -0.000000133 0.000000041 19 6 -0.000000102 -0.000001889 -0.000000753 20 6 -0.000000200 -0.000000447 -0.000000300 21 6 -0.000000024 -0.000000603 -0.000000467 22 6 -0.000000151 -0.000000984 -0.000000498 23 6 -0.000000464 -0.000001220 -0.000000836 24 6 -0.000000498 -0.000001133 -0.000000977 25 6 -0.000000457 -0.000000735 -0.000000498 26 6 0.000000001 0.000000514 0.000000240 27 6 -0.000000197 0.000000330 -0.000000029 28 6 -0.000000304 0.000000494 0.000000131 29 6 -0.000000118 0.000000902 0.000000310 30 6 0.000000091 0.000001099 0.000000488 31 6 0.000000076 0.000000947 0.000000495 32 1 0.000001077 -0.000001170 0.000000087 33 1 0.000000980 0.000000153 0.000000688 34 1 -0.000000239 -0.000000169 -0.000000039 35 1 -0.000000049 0.000000989 0.000000403 36 1 0.000000062 0.000000302 0.000000182 37 1 0.000000164 -0.000000411 -0.000000099 38 1 0.000000077 -0.000001161 -0.000000466 39 1 -0.000000613 -0.000001396 -0.000000942 40 1 -0.000000538 -0.000000649 -0.000000573 41 1 -0.000000365 0.000000042 -0.000000193 42 1 -0.000000180 0.000001027 0.000000369 43 1 0.000000180 0.000001399 0.000000742 44 1 0.000000665 0.000000481 0.000000552 45 1 0.000000549 0.000000072 0.000000399 46 1 -0.000000837 0.000000552 -0.000000232 47 1 -0.000000833 0.000001053 0.000000008 48 1 -0.000000722 0.000001011 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000055 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 1.27D-11 DEPred=-1.07D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00270 0.00303 0.00402 0.00478 Eigenvalues --- 0.00803 0.00948 0.01217 0.01427 0.01627 Eigenvalues --- 0.01798 0.01923 0.02045 0.02069 0.02083 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02241 0.02254 0.02266 0.02302 0.02400 Eigenvalues --- 0.02486 0.02510 0.03127 0.04635 0.04648 Eigenvalues --- 0.04919 0.05115 0.05439 0.05539 0.05583 Eigenvalues --- 0.05736 0.06024 0.06648 0.06731 0.07119 Eigenvalues --- 0.07415 0.08539 0.08567 0.09867 0.12606 Eigenvalues --- 0.14989 0.15581 0.15824 0.15879 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16020 0.16106 0.16180 0.16865 0.18470 Eigenvalues --- 0.18913 0.19315 0.20766 0.22016 0.22153 Eigenvalues --- 0.22400 0.22951 0.23110 0.23361 0.23862 Eigenvalues --- 0.23992 0.24633 0.24753 0.24864 0.24975 Eigenvalues --- 0.25087 0.25131 0.25814 0.26116 0.26702 Eigenvalues --- 0.27437 0.29305 0.29438 0.29549 0.31155 Eigenvalues --- 0.32456 0.33477 0.34444 0.34483 0.34524 Eigenvalues --- 0.34598 0.34693 0.34820 0.35309 0.35350 Eigenvalues --- 0.35415 0.35448 0.35474 0.35491 0.35609 Eigenvalues --- 0.35699 0.35961 0.35998 0.36376 0.36816 Eigenvalues --- 0.39760 0.40348 0.41064 0.41833 0.42335 Eigenvalues --- 0.42883 0.44204 0.45368 0.45723 0.46533 Eigenvalues --- 0.46749 0.46818 0.47493 0.47546 0.47950 Eigenvalues --- 0.48033 0.48360 0.49142 0.50776 0.51536 Eigenvalues --- 0.52400 0.53694 0.54156 0.56065 0.59275 Eigenvalues --- 0.63415 0.67568 1.26010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.33261245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81047433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 0.00000 0.00000 0.00000 0.00000 -0.82018 D7 -2.91944 -0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13220 0.00000 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0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.200258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979607 6.699425 2 9 0 -1.992927 10.817308 2.789999 3 9 0 2.391730 9.344676 -0.041136 4 8 0 1.083768 8.428164 4.480962 5 7 0 1.110806 11.214842 5.090536 6 7 0 2.125983 10.941479 5.938218 7 7 0 2.680480 12.652135 4.565144 8 7 0 -0.489385 7.380078 6.492347 9 7 0 3.766330 4.199541 11.972101 10 6 0 3.039756 11.828175 5.583315 11 6 0 1.458902 12.232392 4.281688 12 6 0 -0.109656 10.439071 5.114310 13 6 0 -0.053138 9.196322 4.182762 14 6 0 -1.352557 8.344640 4.379810 15 6 0 -1.369920 7.119541 3.456021 16 6 0 -1.475386 7.895767 5.810363 17 6 0 -2.183653 7.277689 8.054406 18 6 0 -0.864062 7.030348 7.772208 19 6 0 2.981152 4.681592 11.262026 20 6 0 0.123595 6.433522 8.681911 21 6 0 -0.110587 6.362737 10.063662 22 6 0 0.820025 5.786841 10.912814 23 6 0 2.016294 5.273460 10.389818 24 6 0 2.265845 5.345420 9.012160 25 6 0 1.325407 5.920726 8.171870 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188590 9.284528 1.974892 28 6 0 1.303374 9.709078 0.659854 29 6 0 0.339655 10.492828 0.044276 30 6 0 -0.778885 10.860405 0.785719 31 6 0 -0.891556 10.436085 2.100026 32 1 0 3.997558 11.885234 6.083290 33 1 0 0.800369 12.633066 3.523747 34 1 0 0.898007 7.980127 5.330226 35 1 0 -2.210835 8.979656 4.144126 36 1 0 -2.733845 7.070075 8.960989 37 1 0 -1.020655 6.776130 10.485704 38 1 0 0.630848 5.739568 11.979782 39 1 0 3.190754 4.948345 8.607658 40 1 0 1.513869 5.969542 7.105300 41 1 0 1.961109 8.671651 2.422046 42 1 0 0.462839 10.805720 -0.986423 43 1 0 -1.565312 11.471704 0.356969 44 1 0 -0.941799 11.087775 4.836466 45 1 0 -0.251480 10.115228 6.146731 46 1 0 -0.490336 6.497004 3.635664 47 1 0 -2.265403 6.519773 3.637629 48 1 0 -1.371604 7.427548 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927679 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447146 3.883769 5.610022 2.852697 0.000000 6 N 5.939288 5.185761 6.194602 3.086513 1.350509 7 N 7.633123 5.325267 5.678071 4.516471 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385328 9 N 9.349188 12.699405 13.140769 9.010803 10.179498 10 C 7.219423 5.844003 6.182408 4.074450 2.083232 11 C 6.595969 4.017800 5.281655 3.827869 1.345665 12 C 4.088680 3.015326 5.833803 2.422630 1.446345 13 C 4.036797 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715535 3.808570 5.597441 2.963711 5.059360 16 C 1.737195 4.233893 7.161981 2.932580 4.268817 17 C 1.714620 6.346594 9.525984 4.976860 5.927829 18 C 2.543211 6.359073 8.775229 4.071883 5.348033 19 C 8.188816 11.582907 12.241457 7.976197 9.179806 20 C 3.982842 7.642766 9.471579 4.748527 6.060823 21 C 4.699233 8.734562 10.828688 6.071162 7.054551 22 C 6.073791 9.959841 11.624005 6.958080 7.965342 23 C 6.764638 10.225720 11.203596 6.762865 8.012634 24 C 6.297180 9.316329 9.898085 5.606459 7.152857 25 C 4.981849 7.997024 8.961805 4.468606 6.129301 26 C 5.268033 2.374853 3.627100 2.359879 3.018026 27 C 6.424978 3.624343 2.348518 2.650421 3.665978 28 C 7.595434 4.078148 1.344877 4.036066 4.683519 29 C 7.844184 3.617350 2.352990 4.949820 5.155650 30 C 6.931964 2.343692 3.610253 4.800010 4.714659 31 C 5.611588 1.354404 4.068872 3.688158 3.682264 32 H 8.007339 6.918969 6.822149 4.796765 3.125431 33 H 6.776522 3.411432 5.104345 4.321779 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250556 35 H 2.845899 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257537 10.605829 6.040632 6.851339 37 H 4.423418 8.746446 11.360289 6.573792 7.304322 38 H 6.770047 10.822188 12.672805 7.979097 8.813098 39 H 7.122440 9.755021 9.734876 5.794666 7.480996 40 H 4.926427 7.377010 7.951964 3.621735 5.633374 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597853 5.994216 6.125086 43 H 7.374413 2.555528 4.510091 5.769582 5.443734 44 H 4.150496 2.316474 6.159693 3.361969 2.072169 45 H 3.497450 3.846193 6.772740 2.721003 2.044632 46 H 4.208454 4.651661 5.471234 2.630915 5.190212 47 H 3.463498 4.388796 6.572844 3.945899 5.962667 48 H 4.611369 3.467380 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453177 6.446452 0.000000 9 N 9.195228 11.291078 7.632473 0.000000 10 C 1.321805 1.358184 5.750369 9.977001 0.000000 11 C 2.203531 1.322417 5.676952 11.357525 2.087278 12 C 2.435019 3.603345 3.376480 10.049095 3.473956 13 C 3.297843 4.422842 2.970392 10.011491 4.295835 14 C 4.612207 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945897 3.172143 10.364897 6.792779 16 C 4.718322 6.437766 1.305080 8.894082 5.991818 17 C 6.039418 8.044838 2.306741 7.760517 7.355081 18 C 5.253649 7.379264 1.378673 6.862442 6.561264 19 C 8.261988 10.414807 6.486625 1.163221 9.128244 20 C 5.644385 7.883945 2.462906 5.393102 6.870777 21 C 6.556402 8.807967 3.732662 4.832395 7.737517 22 C 7.281650 9.533440 4.877858 3.510317 8.356344 23 C 7.207996 9.424055 5.089847 2.592210 8.192327 24 C 6.386279 8.563642 4.252128 3.510804 7.374417 25 C 5.553205 7.756067 2.871233 4.833460 6.673647 26 C 4.022935 4.382452 4.426896 11.345029 4.658956 27 C 4.396834 4.502879 5.181691 11.508520 4.787241 28 C 5.482393 5.080286 6.531171 12.821392 5.634365 29 C 6.175016 5.529948 7.207922 13.914761 6.305130 30 C 5.915495 5.427851 6.690447 13.789896 6.207700 31 C 4.908430 4.873103 5.365948 12.571724 5.433824 32 H 2.101074 2.151185 6.371531 9.685114 1.081949 33 H 3.232397 2.149346 6.170084 12.300242 3.147146 34 H 3.263002 5.058678 1.906683 8.163002 4.411192 35 H 5.086797 6.131013 3.322074 10.947748 6.144431 36 H 6.909620 8.932960 3.350806 7.717451 8.208695 37 H 6.923228 9.125726 4.073562 5.635904 8.126716 38 H 8.111461 10.342216 5.835936 3.493279 9.153620 39 H 6.646601 8.714969 4.891962 3.494491 7.516748 40 H 5.143629 7.243648 2.525540 5.647321 6.242463 41 H 4.188409 4.577622 4.923457 10.698698 4.595732 42 H 7.122861 6.256763 8.280927 14.915697 7.130735 43 H 6.712461 6.093349 7.452642 14.704491 6.974842 44 H 3.262904 3.954965 4.085784 10.978685 4.118101 45 H 2.525569 4.187327 2.767145 9.223507 3.752847 46 H 5.648030 6.985961 2.990059 9.638139 6.684032 47 H 6.642926 7.932712 3.470414 10.546502 7.753034 48 H 6.086534 6.954896 4.179172 11.326849 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214616 4.789568 4.817662 3.915579 4.672506 18 C 6.681403 4.387818 4.270030 3.670742 4.346644 19 C 10.395045 8.971961 8.927804 8.919857 9.263322 20 C 7.400804 5.369042 5.282673 4.933504 5.478241 21 C 8.387333 6.411910 6.528206 6.146267 6.769016 22 C 9.269581 7.492010 7.594773 7.344562 7.885158 23 C 9.276134 7.683370 7.628822 7.543307 7.934229 24 C 8.393981 6.839702 6.597743 6.599001 6.872916 25 C 7.415421 5.641234 5.342555 5.237038 5.562479 26 C 3.319386 2.518484 1.525002 2.538029 2.997903 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655185 29 C 4.715343 5.090188 4.354571 5.125930 5.093301 30 C 4.371709 4.400237 3.851725 4.424440 4.633994 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601942 4.874273 5.925681 34 H 4.415404 2.666160 1.923663 2.470061 3.065411 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131698 5.747473 5.876952 4.951735 5.671633 37 H 8.626054 6.564978 6.820593 6.312870 7.046727 38 H 10.104607 8.352747 8.556313 8.275256 8.863515 39 H 8.647003 7.296866 6.938865 7.074686 7.214790 40 H 6.870160 5.155246 4.626969 4.613652 4.791239 41 H 4.048377 3.828854 2.726278 3.862662 3.817578 42 H 5.548020 6.138495 5.438463 6.176491 6.056586 43 H 5.012776 5.081097 4.701141 5.099710 5.346365 44 H 2.716853 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091925 4.227434 2.788687 2.170469 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424900 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290129 6.762854 27 C 4.871988 7.236015 6.550082 10.519086 7.365226 28 C 6.126773 8.529385 7.903097 11.853127 8.744972 29 C 6.579275 8.992574 8.553282 12.906816 9.546381 30 C 5.875478 8.224538 7.967912 12.730618 9.097341 31 C 4.534388 6.862916 6.616150 11.491489 7.769958 32 H 6.778159 7.957520 7.075147 8.929997 7.175067 33 H 5.731464 7.623078 7.225662 11.307640 8.093147 34 H 2.422941 4.172673 3.157569 7.099724 3.771670 35 H 2.119445 4.264706 4.333194 9.802785 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828994 2.741412 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648070 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752247 6.897216 42 H 7.643353 10.059200 9.629523 13.923770 10.616397 43 H 6.521880 8.787641 8.671975 13.627041 9.876251 44 H 3.379660 5.139464 5.008726 9.885168 6.130626 45 H 2.556774 3.927358 3.540327 8.132685 4.485842 46 H 2.766980 4.796047 4.187496 8.573702 5.083851 47 H 2.690402 4.482079 4.395359 9.435925 5.582072 48 H 3.436364 5.706835 5.403154 10.241441 6.526125 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077172 9.030881 7.922160 6.712047 27 C 8.697869 9.605004 9.358672 8.136351 7.052405 28 C 10.081115 10.988210 10.717050 9.472533 8.413232 29 C 10.846588 11.853362 11.708252 10.518031 9.377292 30 C 10.332273 11.439214 11.457124 10.361457 9.131468 31 C 8.978951 10.109907 10.189648 9.146674 7.884839 32 H 7.950986 8.403060 8.135548 7.371993 6.861334 33 H 9.105896 10.073207 10.138303 9.240135 8.181456 34 H 5.102805 5.998489 5.846031 4.729619 3.535356 35 H 6.804425 8.074362 8.403164 7.546263 6.171287 36 H 2.932183 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039765 8.662340 7.388253 6.405636 42 H 11.923644 12.919310 12.745116 11.534183 10.415446 43 H 11.065155 12.224294 12.324941 11.274815 10.012107 44 H 7.095102 8.253843 8.567163 7.791023 6.554658 45 H 5.426176 6.526761 6.825635 6.107264 4.917480 46 H 6.440605 7.428209 7.307451 6.150560 4.919978 47 H 6.779512 7.936332 8.091864 7.127194 5.814818 48 H 7.831910 8.934950 8.934947 7.822156 6.539943 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626963 5.615417 6.434901 7.196440 7.206174 33 H 3.175273 3.709767 4.123665 4.110913 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302168 8.312332 9.600642 10.033416 9.220820 37 H 8.340635 9.143673 10.514306 11.166365 10.527558 38 H 10.055496 10.629000 12.014578 12.850470 12.390213 39 H 8.144269 8.173416 9.454860 10.592524 10.577959 40 H 5.893170 6.116864 7.454678 8.467406 8.313506 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324187 3.653389 4.731835 5.436319 5.219647 47 H 4.007287 4.726377 5.636930 5.956818 5.402242 48 H 2.666389 3.192214 3.926271 4.231996 3.842710 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042239 4.992268 0.000000 35 H 2.835494 7.123684 4.774895 3.474304 0.000000 36 H 7.861098 8.762345 8.544071 5.215457 5.207899 37 H 9.150493 8.406346 9.278398 5.631148 6.818186 38 H 11.044662 9.158196 10.911167 7.021971 8.942641 39 H 9.440859 7.425886 9.519192 5.018959 8.084042 40 H 7.126629 6.496816 7.598629 2.751840 5.630520 41 H 3.369662 5.280052 4.272455 3.172681 4.523885 42 H 3.390750 7.977496 4.877988 6.933499 6.066760 43 H 2.136516 7.994202 4.119914 6.556854 4.579253 44 H 2.813419 5.156331 2.673257 3.645019 2.556160 45 H 4.109558 4.603397 3.784962 2.558643 3.023081 46 H 4.246824 7.427320 6.271340 2.645504 3.063039 47 H 4.425966 8.601983 6.839904 3.873588 2.512079 48 H 3.062085 7.887290 5.749836 3.741397 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960224 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803777 10.085486 7.323717 5.425338 42 H 11.096164 12.249410 13.921803 11.567055 9.485213 43 H 9.734936 11.177492 13.144211 11.543320 9.235535 44 H 6.030343 7.107066 9.061098 8.306171 6.113446 45 H 4.832716 5.528824 7.345025 6.678458 4.606736 46 H 5.806964 6.876205 8.453110 6.377264 4.041464 47 H 5.372191 6.965002 8.865016 7.545874 5.158526 48 H 6.702986 8.111893 9.923971 8.087145 5.702618 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390404 6.054176 4.766647 4.410674 47 H 4.896082 6.869826 5.981178 4.904670 4.824808 48 H 3.557383 5.128043 4.538495 4.413757 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1606947173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000030 0.000009 -0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2049 974. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3119 1485. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000074 0.000000702 0.000000456 2 9 0.000000377 0.000001098 0.000000660 3 9 -0.000000426 0.000000287 -0.000000169 4 8 -0.000000101 -0.000000102 -0.000000169 5 7 0.000000700 -0.000000325 0.000000519 6 7 0.000000601 -0.000000443 0.000000053 7 7 0.000001406 -0.000000482 0.000000386 8 7 -0.000000168 0.000000093 -0.000000236 9 7 -0.000000430 -0.000002076 -0.000001187 10 6 0.000000931 -0.000000806 0.000000155 11 6 0.000000772 -0.000000310 0.000000564 12 6 0.000000661 0.000000258 0.000000314 13 6 -0.000000025 0.000000409 0.000000170 14 6 -0.000000210 0.000000557 0.000000166 15 6 -0.000000700 0.000000901 0.000000014 16 6 -0.000000155 0.000000463 0.000000211 17 6 -0.000000128 0.000000360 0.000000086 18 6 -0.000000156 -0.000000003 -0.000000076 19 6 -0.000000418 -0.000001658 -0.000001043 20 6 -0.000000160 -0.000000473 -0.000000391 21 6 -0.000000027 -0.000000658 -0.000000230 22 6 -0.000000034 -0.000001091 -0.000000536 23 6 -0.000000256 -0.000001347 -0.000000722 24 6 -0.000000455 -0.000001139 -0.000000677 25 6 -0.000000387 -0.000000712 -0.000000583 26 6 -0.000000033 0.000000515 0.000000203 27 6 -0.000000235 0.000000301 0.000000056 28 6 -0.000000366 0.000000564 0.000000052 29 6 -0.000000098 0.000000882 0.000000311 30 6 0.000000050 0.000001081 0.000000623 31 6 0.000000054 0.000000941 0.000000444 32 1 0.000001060 -0.000001164 0.000000069 33 1 0.000000913 0.000000253 0.000000554 34 1 -0.000000164 -0.000000171 -0.000000095 35 1 -0.000000025 0.000000980 0.000000412 36 1 0.000000002 0.000000309 0.000000148 37 1 0.000000137 -0.000000476 -0.000000101 38 1 0.000000024 -0.000001182 -0.000000518 39 1 -0.000000629 -0.000001325 -0.000000970 40 1 -0.000000504 -0.000000604 -0.000000574 41 1 -0.000000365 0.000000023 -0.000000173 42 1 -0.000000181 0.000001031 0.000000359 43 1 0.000000194 0.000001399 0.000000729 44 1 0.000000668 0.000000480 0.000000633 45 1 0.000000550 0.000000071 0.000000296 46 1 -0.000000812 0.000000546 -0.000000220 47 1 -0.000000812 0.000001052 -0.000000002 48 1 -0.000000717 0.000000995 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000618 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 0.000000052 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= 3.46D-11 DEPred=-2.20D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00254 0.00307 0.00400 0.00511 Eigenvalues --- 0.00797 0.00942 0.01196 0.01434 0.01625 Eigenvalues --- 0.01798 0.01923 0.02044 0.02069 0.02082 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02241 0.02253 0.02266 0.02302 0.02397 Eigenvalues --- 0.02486 0.02509 0.03122 0.04633 0.04645 Eigenvalues --- 0.04884 0.05110 0.05449 0.05540 0.05581 Eigenvalues --- 0.05769 0.06004 0.06611 0.06732 0.07127 Eigenvalues --- 0.07418 0.08538 0.08574 0.09853 0.12608 Eigenvalues --- 0.14984 0.15573 0.15813 0.15884 0.15956 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16016 Eigenvalues --- 0.16020 0.16105 0.16185 0.16873 0.18401 Eigenvalues --- 0.18875 0.19324 0.20711 0.22007 0.22088 Eigenvalues --- 0.22349 0.22950 0.23069 0.23374 0.23866 Eigenvalues --- 0.23991 0.24630 0.24751 0.24862 0.24976 Eigenvalues --- 0.25085 0.25135 0.25819 0.26112 0.26712 Eigenvalues --- 0.27429 0.29331 0.29439 0.29556 0.31163 Eigenvalues --- 0.32436 0.33490 0.34425 0.34475 0.34521 Eigenvalues --- 0.34580 0.34693 0.34818 0.35299 0.35345 Eigenvalues --- 0.35414 0.35450 0.35474 0.35491 0.35603 Eigenvalues --- 0.35696 0.35962 0.36010 0.36362 0.36826 Eigenvalues --- 0.39751 0.40348 0.41002 0.41825 0.42335 Eigenvalues --- 0.42867 0.44174 0.45367 0.45713 0.46534 Eigenvalues --- 0.46731 0.46818 0.47500 0.47549 0.47950 Eigenvalues --- 0.48031 0.48368 0.49106 0.50753 0.51471 Eigenvalues --- 0.52336 0.53676 0.54147 0.56080 0.59265 Eigenvalues --- 0.63488 0.67536 1.25984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.41866546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85769692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.429698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699427 2 9 0 -1.992927 10.817319 2.790000 3 9 0 2.391713 9.344655 -0.041145 4 8 0 1.083762 8.428166 4.480961 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125979 10.941475 5.938239 7 7 0 2.680521 12.652095 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766344 4.199565 11.972101 10 6 0 3.039771 11.828150 5.583332 11 6 0 1.458941 12.232364 4.281673 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344650 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110615 6.362680 10.063655 22 6 0 0.820000 5.786789 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265878 5.345492 9.012168 25 6 0 1.325436 5.920792 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284520 1.974888 28 6 0 1.303361 9.709065 0.659848 29 6 0 0.339645 10.492819 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997565 11.885204 6.083319 33 1 0 0.800425 12.633033 3.523715 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144135 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020708 6.776020 10.485694 38 1 0 0.630801 5.739469 11.979769 39 1 0 3.190811 4.948468 8.607672 40 1 0 1.513920 5.969653 7.105315 41 1 0 1.961096 8.671639 2.422041 42 1 0 0.462828 10.805708 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941788 11.087791 4.836459 45 1 0 -0.251483 10.115239 6.146727 46 1 0 -0.490353 6.497012 3.635664 47 1 0 -2.265420 6.519786 3.637637 48 1 0 -1.371624 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883777 5.610028 2.852689 0.000000 6 N 5.939288 5.185770 6.194632 3.086518 1.350509 7 N 7.633139 5.325284 5.678064 4.516448 2.192197 8 N 2.556046 5.270918 7.405864 2.760246 4.385319 9 N 9.349190 12.699403 13.140762 9.010799 10.179477 10 C 7.219427 5.844016 6.182431 4.074442 2.083233 11 C 6.595991 4.017814 5.281636 3.827844 1.345665 12 C 4.088696 3.015325 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597435 2.963713 5.059359 16 C 1.737195 4.233897 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976862 5.927839 18 C 2.543211 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241450 7.976193 9.179787 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734584 10.828702 6.071181 7.054588 22 C 6.073791 9.959858 11.624016 6.958095 7.965368 23 C 6.764639 10.225720 11.203590 6.762862 8.012618 24 C 6.297183 9.316313 9.898061 5.606436 7.152800 25 C 4.981853 7.997007 8.961782 4.468580 6.129243 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665983 28 C 7.595435 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007337 6.918983 6.822185 4.796761 3.125431 33 H 6.776553 3.411448 5.104297 4.321748 2.136015 34 H 4.098936 4.781198 5.739750 0.978005 3.250545 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605827 6.040635 6.851352 37 H 4.423415 8.746485 11.360319 6.573827 7.304396 38 H 6.770045 10.822215 12.672826 7.979122 8.813147 39 H 7.122444 9.754991 9.734836 5.794626 7.480906 40 H 4.926434 7.376977 7.951921 3.621679 5.633272 41 H 6.560959 4.513716 2.589530 2.251254 3.783079 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150524 2.316472 6.159689 3.361969 2.072170 45 H 3.497463 3.846188 6.772743 2.721006 2.044631 46 H 4.208446 4.651658 5.471225 2.630917 5.190208 47 H 3.463483 4.388795 6.572838 3.945900 5.962666 48 H 4.611361 3.467376 4.882057 3.365832 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195196 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976953 0.000000 11 C 2.203530 1.322417 5.676940 11.357493 2.087278 12 C 2.435018 3.603346 3.376481 10.049091 3.473956 13 C 3.297850 4.422835 2.970392 10.011488 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945888 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991810 17 C 6.039414 8.044847 2.306741 7.760520 7.355079 18 C 5.253638 7.379256 1.378673 6.862443 6.561251 19 C 8.261958 10.414764 6.486625 1.163221 9.128199 20 C 5.644368 7.883927 2.462906 5.393103 6.870754 21 C 6.556429 8.808000 3.732667 4.832395 7.737543 22 C 7.281668 9.533460 4.877862 3.510317 8.356358 23 C 7.207969 9.424019 5.089848 2.592210 8.192288 24 C 6.386207 8.563554 4.252124 3.510804 7.374326 25 C 5.553131 7.755983 2.871228 4.833461 6.673559 26 C 4.022952 4.382452 4.426895 11.345025 4.658969 27 C 4.396859 4.502872 5.181689 11.508514 4.787257 28 C 5.482421 5.080285 6.531169 12.821386 5.634388 29 C 6.175041 5.529957 7.207921 13.914756 6.305155 30 C 5.915515 5.427865 6.690447 13.789892 6.207722 31 C 4.908446 4.873114 5.365948 12.571721 5.433841 32 H 2.101074 2.151185 6.371509 9.685054 1.081949 33 H 3.232396 2.149346 6.170076 12.300214 3.147146 34 H 3.262998 5.058653 1.906682 8.162999 4.411176 35 H 5.086795 6.131017 3.322074 10.947748 6.144431 36 H 6.909617 8.932974 3.350807 7.717456 8.208695 37 H 6.923294 9.125806 4.073572 5.635902 8.126787 38 H 8.111504 10.342267 5.835941 3.493278 9.153664 39 H 6.646493 8.714834 4.891955 3.494492 7.516612 40 H 5.143510 7.243514 2.525529 5.647320 6.242326 41 H 4.188434 4.577605 4.923453 10.698692 4.595743 42 H 7.122888 6.256774 8.280926 14.915691 7.130763 43 H 6.712480 6.093369 7.452643 14.704488 6.974865 44 H 3.262901 3.954971 4.085792 10.978686 4.118102 45 H 2.525561 4.187328 2.767146 9.223508 3.752843 46 H 5.648034 6.985944 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086543 6.954890 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481244 17 C 7.214632 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395016 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369047 5.282674 4.933505 5.478243 21 C 8.387372 6.411948 6.528227 6.146274 6.769012 22 C 9.269607 7.492040 7.594789 7.344567 7.885155 23 C 9.276111 7.683370 7.628821 7.543309 7.934235 24 C 8.393911 6.839671 6.597723 6.598998 6.872929 25 C 7.415353 5.641201 5.342532 5.237033 5.562493 26 C 3.319377 2.518484 1.525002 2.538028 2.997899 27 C 3.752884 3.588086 2.534632 3.622767 3.664266 28 C 4.416883 4.729876 3.809715 4.770086 4.655180 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371713 4.400237 3.851725 4.424440 4.633989 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220194 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415381 2.666160 1.923663 2.470062 3.065415 35 H 4.905734 2.736073 2.168891 1.093359 2.154217 36 H 8.131719 5.747490 5.876958 4.951734 5.671624 37 H 8.626136 6.565046 6.820632 6.312883 7.046717 38 H 10.104661 8.352794 8.556340 8.275264 8.863508 39 H 8.646894 7.296812 6.938830 7.074679 7.214810 40 H 6.870046 5.155179 4.626924 4.613642 4.791264 41 H 4.048351 3.828855 2.726278 3.862660 3.817573 42 H 5.548017 6.138495 5.438463 6.176490 6.056580 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788686 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871986 7.236015 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579275 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769960 32 H 6.778148 7.957511 7.075127 8.929941 7.175036 33 H 5.731468 7.623103 7.225669 11.307616 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379673 5.139489 5.008742 9.885170 6.130638 45 H 2.556776 3.927375 3.540338 8.132687 4.485850 46 H 2.766980 4.796040 4.187496 8.573710 5.083855 47 H 2.690400 4.482068 4.395356 9.435933 5.582072 48 H 3.436364 5.706829 5.403153 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030880 7.922140 6.712026 27 C 8.697885 9.605018 9.358668 8.136328 7.052382 28 C 10.081131 10.988223 10.717046 9.472511 8.413210 29 C 10.846605 11.853376 11.708249 10.518010 9.377271 30 C 10.332292 11.439230 11.457123 10.361438 9.131449 31 C 8.978971 10.109923 10.189647 9.146656 7.884819 32 H 7.951005 8.403067 8.135498 7.371888 6.861237 33 H 9.105939 10.073238 10.138286 9.240072 8.181396 34 H 5.102823 5.998503 5.846029 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388229 6.405611 42 H 11.923661 12.919324 12.745113 11.534163 10.415426 43 H 11.065175 12.224310 12.324940 11.274797 10.012089 44 H 7.095146 8.253879 8.567168 7.790999 6.554632 45 H 5.426220 6.526796 6.825639 6.107237 4.917448 46 H 6.440599 7.428207 7.307459 6.150578 4.919997 47 H 6.779497 7.936322 8.091871 7.127217 5.814842 48 H 7.831908 8.934949 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626979 5.615440 6.434933 7.196473 7.206202 33 H 3.175249 3.709726 4.123623 4.110884 3.623960 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340672 9.143705 10.514338 11.166399 10.527594 38 H 10.055521 10.629023 12.014601 12.850495 12.390238 39 H 8.144233 8.173377 9.454822 10.592488 10.577925 40 H 5.893128 6.116819 7.454635 8.467367 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324182 3.653381 4.731826 5.436311 5.219641 47 H 4.007284 4.726372 5.636925 5.956814 5.402239 48 H 2.666387 3.192211 3.926267 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042225 4.992243 0.000000 35 H 2.835496 7.123683 4.774903 3.474304 0.000000 36 H 7.861104 8.762337 8.544102 5.215459 5.207898 37 H 9.150531 8.406410 9.278485 5.631179 6.818201 38 H 11.044689 9.158235 10.911225 7.021992 8.942649 39 H 9.440826 7.425733 9.519091 5.018924 8.084032 40 H 7.126592 6.496670 7.598524 2.751785 5.630509 41 H 3.369662 5.280073 4.272409 3.172679 4.523885 42 H 3.390750 7.977533 4.877959 6.933499 6.066762 43 H 2.136516 7.994230 4.119914 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645021 2.556165 45 H 4.109555 4.603391 3.784969 2.558646 3.023073 46 H 4.246819 7.427318 6.271315 2.645510 3.063039 47 H 4.425964 8.601980 6.839895 3.873591 2.512080 48 H 3.062080 7.887298 5.749817 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323676 5.425288 42 H 11.096166 12.249444 13.921827 11.567019 9.485175 43 H 9.734942 11.177530 13.144237 11.543288 9.235501 44 H 6.030370 7.107140 9.061150 8.306124 6.113391 45 H 4.832734 5.528899 7.345077 6.678409 4.606671 46 H 5.806957 6.876194 8.453103 6.377290 4.041497 47 H 5.372177 6.964973 8.864996 7.545909 5.158570 48 H 6.702978 8.111887 9.923967 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766650 4.410676 47 H 4.896078 6.869822 5.981175 4.904675 4.824806 48 H 3.557381 5.128037 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610340265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000032 -0.000010 0.000016 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2929 2440. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000096 0.000000768 0.000000314 2 9 0.000000302 0.000001111 0.000000675 3 9 -0.000000488 0.000000329 -0.000000153 4 8 -0.000000134 -0.000000024 -0.000000328 5 7 0.000000813 0.000000043 0.000000170 6 7 0.000000945 -0.000000689 0.000000339 7 7 0.000000814 -0.000000528 0.000000161 8 7 -0.000000362 0.000000117 -0.000000033 9 7 -0.000000452 -0.000002057 -0.000001208 10 6 0.000000904 -0.000000990 0.000000316 11 6 0.000000944 -0.000000022 0.000000525 12 6 0.000000517 -0.000000008 0.000000341 13 6 0.000000131 0.000000487 0.000000144 14 6 -0.000000205 0.000000586 0.000000222 15 6 -0.000000641 0.000000798 0.000000006 16 6 0.000000006 0.000000459 0.000000076 17 6 0.000000060 0.000000356 0.000000045 18 6 -0.000000080 -0.000000155 0.000000053 19 6 -0.000000217 -0.000001816 -0.000000860 20 6 -0.000000201 -0.000000446 -0.000000281 21 6 -0.000000018 -0.000000612 -0.000000433 22 6 -0.000000028 -0.000001034 -0.000000552 23 6 -0.000000437 -0.000001240 -0.000000771 24 6 -0.000000531 -0.000001132 -0.000000884 25 6 -0.000000391 -0.000000767 -0.000000493 26 6 0.000000015 0.000000500 0.000000247 27 6 -0.000000204 0.000000333 -0.000000022 28 6 -0.000000314 0.000000479 0.000000169 29 6 -0.000000113 0.000000912 0.000000287 30 6 0.000000085 0.000001100 0.000000490 31 6 0.000000076 0.000000950 0.000000509 32 1 0.000001090 -0.000001149 0.000000079 33 1 0.000000996 0.000000158 0.000000685 34 1 -0.000000253 -0.000000183 0.000000022 35 1 -0.000000051 0.000000998 0.000000400 36 1 0.000000073 0.000000288 0.000000197 37 1 0.000000143 -0.000000407 -0.000000107 38 1 0.000000061 -0.000001165 -0.000000488 39 1 -0.000000627 -0.000001375 -0.000000944 40 1 -0.000000547 -0.000000634 -0.000000586 41 1 -0.000000367 0.000000048 -0.000000199 42 1 -0.000000179 0.000001024 0.000000370 43 1 0.000000176 0.000001401 0.000000740 44 1 0.000000659 0.000000484 0.000000534 45 1 0.000000540 0.000000086 0.000000404 46 1 -0.000000848 0.000000560 -0.000000237 47 1 -0.000000841 0.000001046 0.000000006 48 1 -0.000000724 0.000001012 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000620 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 0.000000051 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= -1.14D-11 DEPred=-2.43D-11 R= 4.68D-01 Trust test= 4.68D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00181 0.00264 0.00304 0.00401 0.00487 Eigenvalues --- 0.00802 0.00946 0.01211 0.01428 0.01628 Eigenvalues --- 0.01798 0.01923 0.02045 0.02069 0.02083 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02253 0.02266 0.02302 0.02399 Eigenvalues --- 0.02486 0.02510 0.03126 0.04636 0.04649 Eigenvalues --- 0.04911 0.05116 0.05442 0.05540 0.05583 Eigenvalues --- 0.05744 0.06018 0.06639 0.06731 0.07127 Eigenvalues --- 0.07417 0.08543 0.08570 0.09865 0.12613 Eigenvalues --- 0.15008 0.15584 0.15824 0.15884 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16016 Eigenvalues --- 0.16019 0.16105 0.16183 0.16866 0.18457 Eigenvalues --- 0.18927 0.19314 0.20791 0.22015 0.22148 Eigenvalues --- 0.22378 0.22955 0.23104 0.23363 0.23863 Eigenvalues --- 0.23990 0.24625 0.24759 0.24867 0.24974 Eigenvalues --- 0.25087 0.25131 0.25815 0.26120 0.26701 Eigenvalues --- 0.27441 0.29325 0.29437 0.29551 0.31157 Eigenvalues --- 0.32462 0.33474 0.34444 0.34484 0.34523 Eigenvalues --- 0.34594 0.34693 0.34820 0.35309 0.35351 Eigenvalues --- 0.35415 0.35450 0.35475 0.35491 0.35612 Eigenvalues --- 0.35700 0.35960 0.36000 0.36374 0.36829 Eigenvalues --- 0.39762 0.40364 0.41037 0.41825 0.42338 Eigenvalues --- 0.42885 0.44203 0.45368 0.45760 0.46536 Eigenvalues --- 0.46758 0.46818 0.47499 0.47546 0.47952 Eigenvalues --- 0.48041 0.48353 0.49141 0.50775 0.51532 Eigenvalues --- 0.52384 0.53691 0.54150 0.56065 0.59287 Eigenvalues --- 0.63464 0.67571 1.26014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.82251747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80964897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 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0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.431975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979604 6.699425 2 9 0 -1.992927 10.817311 2.790000 3 9 0 2.391726 9.344671 -0.041139 4 8 0 1.083767 8.428164 4.480961 5 7 0 1.110810 11.214839 5.090537 6 7 0 2.125983 10.941476 5.938222 7 7 0 2.680491 12.652125 4.565142 8 7 0 -0.489386 7.380081 6.492348 9 7 0 3.766334 4.199548 11.972101 10 6 0 3.039761 11.828167 5.583318 11 6 0 1.458911 12.232385 4.281685 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053139 9.196323 4.182762 14 6 0 -1.352559 8.344642 4.379811 15 6 0 -1.369924 7.119544 3.456022 16 6 0 -1.475387 7.895769 5.810364 17 6 0 -2.183655 7.277685 8.054405 18 6 0 -0.864063 7.030348 7.772208 19 6 0 2.981155 4.681598 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110594 6.362723 10.063660 22 6 0 0.820018 5.786828 10.912812 23 6 0 2.016295 5.273465 10.389818 24 6 0 2.265853 5.345439 9.012163 25 6 0 1.325415 5.920743 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860405 0.785719 31 6 0 -0.891557 10.436086 2.100026 32 1 0 3.997561 11.885224 6.083295 33 1 0 0.800382 12.633059 3.523742 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979660 4.144129 36 1 0 -2.733848 7.070070 8.960988 37 1 0 -1.020669 6.776102 10.485701 38 1 0 0.630835 5.739543 11.979779 39 1 0 3.190769 4.948378 8.607663 40 1 0 1.513882 5.969571 7.105304 41 1 0 1.961106 8.671648 2.422044 42 1 0 0.462836 10.805717 -0.986425 43 1 0 -1.565313 11.471706 0.356970 44 1 0 -0.941795 11.087778 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490341 6.497006 3.635663 47 1 0 -2.265407 6.519776 3.637631 48 1 0 -1.371610 7.427551 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447150 3.883772 5.610024 2.852696 0.000000 6 N 5.939290 5.185764 6.194608 3.086513 1.350509 7 N 7.633129 5.325271 5.678069 4.516466 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385325 9 N 9.349188 12.699404 13.140768 9.010801 10.179492 10 C 7.219426 5.844006 6.182412 4.074448 2.083232 11 C 6.595975 4.017804 5.281652 3.827864 1.345665 12 C 4.088685 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715532 3.808569 5.597440 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525984 4.976861 5.927832 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582906 12.241456 7.976196 9.179800 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699232 8.734567 10.828692 6.071167 7.054560 22 C 6.073791 9.959845 11.624008 6.958084 7.965348 23 C 6.764638 10.225719 11.203595 6.762864 8.012629 24 C 6.297181 9.316325 9.898079 5.606453 7.152842 25 C 4.981850 7.997019 8.961800 4.468599 6.129286 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344877 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931965 2.343692 3.610253 4.800010 4.714662 31 C 5.611590 1.354404 4.068872 3.688158 3.682266 32 H 8.007340 6.918973 6.822155 4.796763 3.125431 33 H 6.776530 3.411436 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257539 10.605829 6.040633 6.851343 37 H 4.423417 8.746455 11.360297 6.573801 7.304341 38 H 6.770047 10.822194 12.672811 7.979104 8.813110 39 H 7.122441 9.755013 9.734867 5.794656 7.480972 40 H 4.926429 7.377001 7.951953 3.621720 5.633347 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125088 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150504 2.316473 6.159692 3.361969 2.072169 45 H 3.497455 3.846192 6.772741 2.721004 2.044632 46 H 4.208452 4.651660 5.471232 2.630915 5.190211 47 H 3.463493 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446447 0.000000 9 N 9.195219 11.291065 7.632473 0.000000 10 C 1.321805 1.358184 5.750364 9.976988 0.000000 11 C 2.203530 1.322417 5.676949 11.357516 2.087278 12 C 2.435019 3.603345 3.376480 10.049093 3.473956 13 C 3.297844 4.422841 2.970392 10.011490 4.295835 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945895 3.172145 10.364899 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991817 17 C 6.039418 8.044841 2.306741 7.760518 7.355082 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261979 10.414796 6.486625 1.163221 9.128232 20 C 5.644381 7.883940 2.462906 5.393102 6.870771 21 C 6.556409 8.807975 3.732663 4.832395 7.737524 22 C 7.281654 9.533445 4.877859 3.510317 8.356348 23 C 7.207988 9.424046 5.089848 2.592210 8.192317 24 C 6.386260 8.563620 4.252127 3.510804 7.374393 25 C 5.553185 7.756045 2.871232 4.833460 6.673624 26 C 4.022938 4.382452 4.426895 11.345027 4.658958 27 C 4.396839 4.502877 5.181691 11.508519 4.787243 28 C 5.482399 5.080285 6.531171 12.821391 5.634369 29 C 6.175021 5.529949 7.207922 13.914760 6.305135 30 C 5.915500 5.427854 6.690447 13.789895 6.207704 31 C 4.908433 4.873105 5.365948 12.571723 5.433827 32 H 2.101074 2.151185 6.371525 9.685098 1.081949 33 H 3.232397 2.149346 6.170081 12.300234 3.147146 34 H 3.263000 5.058672 1.906683 8.163001 4.411187 35 H 5.086796 6.131014 3.322074 10.947748 6.144431 36 H 6.909621 8.932965 3.350806 7.717452 8.208697 37 H 6.923246 9.125746 4.073564 5.635904 8.126735 38 H 8.111472 10.342229 5.835937 3.493278 9.153632 39 H 6.646571 8.714934 4.891960 3.494491 7.516712 40 H 5.143597 7.243613 2.525537 5.647321 6.242427 41 H 4.188414 4.577617 4.923456 10.698697 4.595733 42 H 7.122866 6.256765 8.280927 14.915695 7.130741 43 H 6.712465 6.093353 7.452642 14.704490 6.974847 44 H 3.262904 3.954965 4.085785 10.978684 4.118101 45 H 2.525567 4.187327 2.767145 9.223506 3.752846 46 H 5.648030 6.985957 2.990062 9.638143 6.684030 47 H 6.642926 7.932710 3.470416 10.546505 7.753033 48 H 6.086535 6.954894 4.179174 11.326852 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817663 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395037 8.971959 8.927803 8.919858 9.263325 20 C 7.400801 5.369042 5.282673 4.933504 5.478242 21 C 8.387343 6.411919 6.528211 6.146268 6.769016 22 C 9.269587 7.492017 7.594777 7.344563 7.885157 23 C 9.276128 7.683369 7.628821 7.543308 7.934231 24 C 8.393963 6.839693 6.597738 6.599000 6.872920 25 C 7.415403 5.641225 5.342549 5.237037 5.562483 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655184 29 C 4.715342 5.090188 4.354571 5.125929 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925678 34 H 4.415398 2.666160 1.923663 2.470061 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131704 5.747479 5.876954 4.951734 5.671630 37 H 8.626075 6.564995 6.820603 6.312873 7.046725 38 H 10.104620 8.352758 8.556320 8.275258 8.863514 39 H 8.646975 7.296851 6.938855 7.074685 7.214796 40 H 6.870131 5.155228 4.626958 4.613649 4.791246 41 H 4.048372 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177360 2.733012 4.179110 46 H 6.091921 4.227434 2.788686 2.170469 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883058 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519085 7.365226 28 C 6.126773 8.529385 7.903098 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546381 30 C 5.875478 8.224540 7.967912 12.730617 9.097341 31 C 4.534388 6.862917 6.616151 11.491488 7.769958 32 H 6.778157 7.957520 7.075143 8.929983 7.175059 33 H 5.731465 7.623084 7.225664 11.307633 8.093145 34 H 2.422941 4.172674 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583037 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187488 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752246 6.897215 42 H 7.643353 10.059201 9.629523 13.923769 10.616397 43 H 6.521880 8.787643 8.671976 13.627040 9.876251 44 H 3.379663 5.139471 5.008730 9.885168 6.130629 45 H 2.556774 3.927363 3.540330 8.132684 4.485843 46 H 2.766980 4.796045 4.187496 8.573705 5.083853 47 H 2.690402 4.482076 4.395359 9.435928 5.582072 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077176 9.030881 7.922155 6.712042 27 C 8.697873 9.605008 9.358671 8.136345 7.052399 28 C 10.081119 10.988214 10.717049 9.472528 8.413227 29 C 10.846592 11.853366 11.708251 10.518026 9.377287 30 C 10.332277 11.439218 11.457124 10.361452 9.131463 31 C 8.978956 10.109911 10.189648 9.146669 7.884834 32 H 7.950992 8.403063 8.135535 7.371966 6.861309 33 H 9.105906 10.073214 10.138298 9.240118 8.181440 34 H 5.102809 5.998493 5.846030 4.729614 3.535349 35 H 6.804427 8.074363 8.403164 7.546262 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662339 7.388247 6.405630 42 H 11.923648 12.919314 12.745115 11.534178 10.415441 43 H 11.065159 12.224298 12.324941 11.274810 10.012102 44 H 7.095112 8.253852 8.567163 7.791016 6.554650 45 H 5.426186 6.526769 6.825635 6.107256 4.917471 46 H 6.440604 7.428210 7.307455 6.150566 4.919984 47 H 6.779508 7.936330 8.091867 7.127201 5.814825 48 H 7.831910 8.934950 8.934949 7.822160 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615420 6.434906 7.196446 7.206179 33 H 3.175269 3.709760 4.123657 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302170 8.312332 9.600643 10.033416 9.220821 37 H 8.340645 9.143681 10.514314 11.166374 10.527567 38 H 10.055502 10.629006 12.014584 12.850476 12.390219 39 H 8.144260 8.173407 9.454850 10.592515 10.577951 40 H 5.893160 6.116853 7.454667 8.467396 8.313496 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726376 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042235 4.992263 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861100 8.762346 8.544079 5.215458 5.207899 37 H 9.150503 8.406364 9.278419 5.631156 6.818190 38 H 11.044668 9.158208 10.911181 7.021976 8.942643 39 H 9.440850 7.425846 9.519166 5.018950 8.084040 40 H 7.126620 6.496778 7.598602 2.751826 5.630517 41 H 3.369662 5.280055 4.272446 3.172681 4.523885 42 H 3.390750 7.977503 4.877983 6.933499 6.066760 43 H 2.136516 7.994208 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556160 45 H 4.109557 4.603396 3.784963 2.558643 3.023079 46 H 4.246822 7.427319 6.271335 2.645506 3.063039 47 H 4.425966 8.601981 6.839903 3.873589 2.512080 48 H 3.062083 7.887291 5.749833 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803785 10.085492 7.323707 5.425325 42 H 11.096165 12.249419 13.921809 11.567046 9.485204 43 H 9.734937 11.177501 13.144217 11.543312 9.235527 44 H 6.030351 7.107085 9.061110 8.306158 6.113431 45 H 4.832722 5.528842 7.345037 6.678445 4.606719 46 H 5.806962 6.876203 8.453109 6.377272 4.041474 47 H 5.372187 6.964994 8.865011 7.545884 5.158538 48 H 6.702983 8.111891 9.923970 8.087151 5.702624 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494500 6.390402 6.054174 4.766647 4.410675 47 H 4.896082 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538493 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607913796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000072 0.000000719 0.000000423 2 9 0.000000343 0.000001117 0.000000679 3 9 -0.000000459 0.000000299 -0.000000142 4 8 -0.000000102 -0.000000094 -0.000000123 5 7 0.000000605 -0.000000350 0.000000463 6 7 0.000000699 -0.000000493 0.000000111 7 7 0.000001338 -0.000000572 0.000000497 8 7 -0.000000131 0.000000068 -0.000000197 9 7 -0.000000417 -0.000002075 -0.000001176 10 6 0.000000979 -0.000000689 0.000000075 11 6 0.000000922 -0.000000191 0.000000508 12 6 0.000000557 0.000000252 0.000000345 13 6 -0.000000032 0.000000326 0.000000175 14 6 -0.000000201 0.000000636 0.000000173 15 6 -0.000000695 0.000000876 0.000000007 16 6 -0.000000182 0.000000464 0.000000171 17 6 -0.000000121 0.000000324 0.000000118 18 6 -0.000000166 0.000000010 -0.000000079 19 6 -0.000000403 -0.000001687 -0.000001022 20 6 -0.000000165 -0.000000482 -0.000000359 21 6 -0.000000053 -0.000000645 -0.000000247 22 6 -0.000000081 -0.000001070 -0.000000518 23 6 -0.000000232 -0.000001353 -0.000000723 24 6 -0.000000438 -0.000001148 -0.000000715 25 6 -0.000000405 -0.000000703 -0.000000601 26 6 -0.000000046 0.000000529 0.000000211 27 6 -0.000000226 0.000000309 0.000000027 28 6 -0.000000328 0.000000552 0.000000035 29 6 -0.000000115 0.000000882 0.000000336 30 6 0.000000069 0.000001086 0.000000576 31 6 0.000000081 0.000000927 0.000000442 32 1 0.000001020 -0.000001180 0.000000057 33 1 0.000000895 0.000000226 0.000000556 34 1 -0.000000157 -0.000000158 -0.000000145 35 1 -0.000000028 0.000000965 0.000000412 36 1 0.000000019 0.000000321 0.000000137 37 1 0.000000154 -0.000000465 -0.000000108 38 1 0.000000028 -0.000001173 -0.000000502 39 1 -0.000000623 -0.000001337 -0.000000977 40 1 -0.000000513 -0.000000607 -0.000000574 41 1 -0.000000353 0.000000019 -0.000000174 42 1 -0.000000181 0.000001030 0.000000364 43 1 0.000000194 0.000001398 0.000000735 44 1 0.000000663 0.000000484 0.000000622 45 1 0.000000557 0.000000056 0.000000317 46 1 -0.000000813 0.000000540 -0.000000220 47 1 -0.000000812 0.000001061 0.000000004 48 1 -0.000000717 0.000001000 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000039 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= -3.73D-11 DEPred=-1.43D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00184 0.00254 0.00307 0.00400 0.00510 Eigenvalues --- 0.00798 0.00943 0.01199 0.01433 0.01626 Eigenvalues --- 0.01798 0.01923 0.02044 0.02069 0.02083 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02242 0.02253 0.02266 0.02302 0.02398 Eigenvalues --- 0.02486 0.02509 0.03123 0.04634 0.04647 Eigenvalues --- 0.04888 0.05112 0.05451 0.05540 0.05581 Eigenvalues --- 0.05769 0.06005 0.06616 0.06732 0.07133 Eigenvalues --- 0.07420 0.08540 0.08574 0.09859 0.12613 Eigenvalues --- 0.15002 0.15578 0.15816 0.15885 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16016 Eigenvalues --- 0.16019 0.16104 0.16185 0.16873 0.18409 Eigenvalues --- 0.18894 0.19323 0.20741 0.22008 0.22100 Eigenvalues --- 0.22346 0.22954 0.23066 0.23375 0.23871 Eigenvalues --- 0.23989 0.24628 0.24757 0.24863 0.24974 Eigenvalues --- 0.25086 0.25134 0.25819 0.26122 0.26703 Eigenvalues --- 0.27433 0.29347 0.29438 0.29557 0.31164 Eigenvalues --- 0.32454 0.33481 0.34431 0.34477 0.34521 Eigenvalues --- 0.34581 0.34692 0.34819 0.35303 0.35346 Eigenvalues --- 0.35414 0.35449 0.35475 0.35492 0.35607 Eigenvalues --- 0.35697 0.35963 0.36018 0.36372 0.36835 Eigenvalues --- 0.39754 0.40359 0.41000 0.41818 0.42337 Eigenvalues --- 0.42872 0.44192 0.45367 0.45729 0.46540 Eigenvalues --- 0.46729 0.46817 0.47502 0.47540 0.47954 Eigenvalues --- 0.48039 0.48370 0.49118 0.50771 0.51476 Eigenvalues --- 0.52344 0.53685 0.54141 0.56078 0.59262 Eigenvalues --- 0.63515 0.67552 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.71658491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84203763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 -0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 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0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000027 0.000004 NO Predicted change in Energy=-1.224156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817318 2.790000 3 9 0 2.391714 9.344656 -0.041144 4 8 0 1.083762 8.428166 4.480961 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125979 10.941474 5.938237 7 7 0 2.680520 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199565 11.972101 10 6 0 3.039771 11.828150 5.583330 11 6 0 1.458939 12.232365 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110614 6.362683 10.063655 22 6 0 0.820001 5.786791 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265877 5.345490 9.012168 25 6 0 1.325435 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284520 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885205 6.083317 33 1 0 0.800422 12.633035 3.523717 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979669 4.144134 36 1 0 -2.733853 7.070062 8.960986 37 1 0 -1.020707 6.776024 10.485694 38 1 0 0.630803 5.739473 11.979769 39 1 0 3.190809 4.948465 8.607671 40 1 0 1.513918 5.969649 7.105315 41 1 0 1.961096 8.671640 2.422041 42 1 0 0.462828 10.805709 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087790 4.836460 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519786 3.637636 48 1 0 -1.371624 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883777 5.610028 2.852690 0.000000 6 N 5.939289 5.185770 6.194630 3.086518 1.350509 7 N 7.633139 5.325283 5.678064 4.516449 2.192197 8 N 2.556046 5.270918 7.405864 2.760246 4.385319 9 N 9.349190 12.699403 13.140762 9.010798 10.179477 10 C 7.219428 5.844016 6.182429 4.074442 2.083233 11 C 6.595990 4.017814 5.281637 3.827846 1.345665 12 C 4.088696 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976862 5.927839 18 C 2.543211 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241450 7.976193 9.179787 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734583 10.828702 6.071181 7.054586 22 C 6.073791 9.959858 11.624015 6.958095 7.965367 23 C 6.764639 10.225720 11.203590 6.762862 8.012619 24 C 6.297183 9.316313 9.898062 5.606436 7.152801 25 C 4.981852 7.997008 8.961782 4.468580 6.129244 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007338 6.918983 6.822182 4.796761 3.125431 33 H 6.776552 3.411447 5.104300 4.321750 2.136015 34 H 4.098936 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605827 6.040635 6.851352 37 H 4.423415 8.746484 11.360318 6.573826 7.304394 38 H 6.770045 10.822214 12.672826 7.979121 8.813145 39 H 7.122443 9.754992 9.734838 5.794628 7.480909 40 H 4.926433 7.376978 7.951922 3.621681 5.633275 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150523 2.316472 6.159689 3.361969 2.072170 45 H 3.497463 3.846188 6.772742 2.721006 2.044631 46 H 4.208446 4.651658 5.471225 2.630917 5.190208 47 H 3.463484 4.388795 6.572839 3.945900 5.962666 48 H 4.611361 3.467375 4.882057 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446436 0.000000 9 N 9.195197 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976954 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603346 3.376481 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044847 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862443 6.561252 19 C 8.261958 10.414765 6.486625 1.163221 9.128201 20 C 5.644369 7.883928 2.462906 5.393103 6.870755 21 C 6.556428 8.807999 3.732667 4.832395 7.737543 22 C 7.281667 9.533459 4.877862 3.510317 8.356358 23 C 7.207970 9.424020 5.089848 2.592210 8.192289 24 C 6.386209 8.563557 4.252124 3.510804 7.374329 25 C 5.553133 7.755986 2.871228 4.833461 6.673562 26 C 4.022951 4.382452 4.426895 11.345025 4.658967 27 C 4.396857 4.502872 5.181689 11.508514 4.787255 28 C 5.482419 5.080284 6.531169 12.821386 5.634386 29 C 6.175040 5.529956 7.207921 13.914756 6.305153 30 C 5.915514 5.427864 6.690447 13.789892 6.207721 31 C 4.908445 4.873113 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371510 9.685056 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058654 1.906682 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932974 3.350807 7.717456 8.208696 37 H 6.923292 9.125803 4.073572 5.635903 8.126785 38 H 8.111503 10.342265 5.835941 3.493278 9.153663 39 H 6.646496 8.714839 4.891956 3.494492 7.516617 40 H 5.143513 7.243518 2.525530 5.647320 6.242331 41 H 4.188433 4.577605 4.923453 10.698692 4.595742 42 H 7.122886 6.256773 8.280926 14.915691 7.130761 43 H 6.712479 6.093368 7.452643 14.704487 6.974864 44 H 3.262901 3.954970 4.085791 10.978685 4.118102 45 H 2.525562 4.187328 2.767146 9.223508 3.752843 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086542 6.954890 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214632 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387826 4.270033 3.670743 4.346644 19 C 10.395017 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369047 5.282674 4.933505 5.478243 21 C 8.387370 6.411946 6.528226 6.146273 6.769012 22 C 9.269606 7.492039 7.594788 7.344567 7.885156 23 C 9.276112 7.683370 7.628821 7.543309 7.934235 24 C 8.393913 6.839672 6.597723 6.598998 6.872929 25 C 7.415355 5.641201 5.342533 5.237033 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997899 27 C 3.752884 3.588086 2.534632 3.622767 3.664267 28 C 4.416884 4.729876 3.809715 4.770086 4.655180 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633989 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925667 34 H 4.415382 2.666160 1.923663 2.470062 3.065416 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626133 6.565043 6.820630 6.312882 7.046718 38 H 10.104659 8.352792 8.556339 8.275264 8.863509 39 H 8.646897 7.296813 6.938831 7.074679 7.214809 40 H 6.870049 5.155181 4.626925 4.613642 4.791263 41 H 4.048353 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176490 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075128 8.929943 7.175038 33 H 5.731468 7.623102 7.225669 11.307617 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139489 5.008741 9.885170 6.130637 45 H 2.556776 3.927374 3.540337 8.132686 4.485850 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077187 9.030879 7.922140 6.712026 27 C 8.697884 9.605017 9.358668 8.136329 7.052382 28 C 10.081131 10.988223 10.717046 9.472512 8.413211 29 C 10.846604 11.853376 11.708249 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361438 9.131449 31 C 8.978971 10.109922 10.189647 9.146656 7.884820 32 H 7.951005 8.403068 8.135500 7.371892 6.861240 33 H 9.105937 10.073236 10.138286 9.240074 8.181398 34 H 5.102822 5.998502 5.846029 4.729600 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919324 12.745113 11.534163 10.415427 43 H 11.065174 12.224310 12.324940 11.274798 10.012090 44 H 7.095144 8.253877 8.567167 7.790999 6.554632 45 H 5.426218 6.526794 6.825639 6.107237 4.917449 46 H 6.440600 7.428208 7.307460 6.150579 4.919997 47 H 6.779498 7.936322 8.091871 7.127216 5.814842 48 H 7.831908 8.934950 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434930 7.196470 7.206200 33 H 3.175250 3.709728 4.123625 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143704 10.514337 11.166398 10.527593 38 H 10.055520 10.629023 12.014600 12.850494 12.390237 39 H 8.144234 8.173379 9.454823 10.592489 10.577927 40 H 5.893129 6.116821 7.454637 8.467368 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324182 3.653381 4.731826 5.436311 5.219640 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042225 4.992244 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544101 5.215459 5.207898 37 H 9.150530 8.406409 9.278481 5.631178 6.818200 38 H 11.044687 9.158235 10.911223 7.021991 8.942649 39 H 9.440827 7.425738 9.519094 5.018925 8.084033 40 H 7.126593 6.496675 7.598528 2.751786 5.630509 41 H 3.369662 5.280070 4.272412 3.172680 4.523885 42 H 3.390750 7.977530 4.877961 6.933499 6.066762 43 H 2.136516 7.994229 4.119914 6.556854 4.579256 44 H 2.813416 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558646 3.023073 46 H 4.246819 7.427318 6.271316 2.645510 3.063039 47 H 4.425964 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749818 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323677 5.425290 42 H 11.096166 12.249443 13.921826 11.567020 9.485177 43 H 9.734942 11.177528 13.144236 11.543289 9.235502 44 H 6.030369 7.107138 9.061148 8.306125 6.113392 45 H 4.832733 5.528896 7.345075 6.678411 4.606673 46 H 5.806957 6.876195 8.453104 6.377290 4.041497 47 H 5.372178 6.964974 8.864997 7.545908 5.158569 48 H 6.702978 8.111888 9.923968 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054170 4.766649 4.410676 47 H 4.896078 6.869822 5.981175 4.904675 4.824806 48 H 3.557382 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610235493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000023 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3160 1680. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3592 3405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000072 0.000000767 0.000000319 2 9 0.000000312 0.000001109 0.000000678 3 9 -0.000000485 0.000000323 -0.000000149 4 8 -0.000000147 -0.000000026 -0.000000263 5 7 0.000000826 0.000000019 0.000000200 6 7 0.000000896 -0.000000695 0.000000314 7 7 0.000000843 -0.000000536 0.000000204 8 7 -0.000000309 0.000000105 -0.000000037 9 7 -0.000000432 -0.000002068 -0.000001189 10 6 0.000000919 -0.000000948 0.000000285 11 6 0.000000931 -0.000000035 0.000000491 12 6 0.000000511 0.000000047 0.000000350 13 6 0.000000106 0.000000435 0.000000151 14 6 -0.000000193 0.000000610 0.000000213 15 6 -0.000000653 0.000000801 -0.000000004 16 6 -0.000000039 0.000000463 0.000000101 17 6 0.000000045 0.000000342 0.000000059 18 6 -0.000000097 -0.000000123 0.000000005 19 6 -0.000000271 -0.000001784 -0.000000907 20 6 -0.000000200 -0.000000450 -0.000000296 21 6 -0.000000012 -0.000000622 -0.000000383 22 6 -0.000000035 -0.000001038 -0.000000547 23 6 -0.000000406 -0.000001255 -0.000000772 24 6 -0.000000516 -0.000001137 -0.000000848 25 6 -0.000000382 -0.000000769 -0.000000508 26 6 -0.000000002 0.000000512 0.000000238 27 6 -0.000000212 0.000000332 -0.000000011 28 6 -0.000000301 0.000000488 0.000000141 29 6 -0.000000123 0.000000909 0.000000297 30 6 0.000000080 0.000001101 0.000000503 31 6 0.000000088 0.000000939 0.000000504 32 1 0.000001099 -0.000001157 0.000000092 33 1 0.000000988 0.000000159 0.000000679 34 1 -0.000000237 -0.000000169 -0.000000034 35 1 -0.000000048 0.000000988 0.000000402 36 1 0.000000060 0.000000295 0.000000192 37 1 0.000000142 -0.000000413 -0.000000107 38 1 0.000000055 -0.000001163 -0.000000496 39 1 -0.000000633 -0.000001370 -0.000000951 40 1 -0.000000543 -0.000000632 -0.000000584 41 1 -0.000000367 0.000000044 -0.000000197 42 1 -0.000000179 0.000001027 0.000000365 43 1 0.000000180 0.000001400 0.000000740 44 1 0.000000664 0.000000479 0.000000552 45 1 0.000000547 0.000000079 0.000000383 46 1 -0.000000842 0.000000556 -0.000000234 47 1 -0.000000835 0.000001050 0.000000007 48 1 -0.000000722 0.000001009 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000041 Search for a local minimum. Step number 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= 3.37D-11 DEPred=-1.22D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00181 0.00262 0.00304 0.00400 0.00491 Eigenvalues --- 0.00802 0.00946 0.01210 0.01429 0.01628 Eigenvalues --- 0.01798 0.01923 0.02045 0.02069 0.02083 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02253 0.02266 0.02302 0.02399 Eigenvalues --- 0.02486 0.02509 0.03126 0.04637 0.04650 Eigenvalues --- 0.04909 0.05116 0.05445 0.05540 0.05583 Eigenvalues --- 0.05747 0.06017 0.06638 0.06731 0.07132 Eigenvalues --- 0.07419 0.08543 0.08571 0.09868 0.12615 Eigenvalues --- 0.15014 0.15585 0.15823 0.15883 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16016 Eigenvalues --- 0.16019 0.16105 0.16182 0.16870 0.18452 Eigenvalues --- 0.18934 0.19314 0.20788 0.22014 0.22144 Eigenvalues --- 0.22365 0.22957 0.23100 0.23364 0.23863 Eigenvalues --- 0.23990 0.24622 0.24761 0.24867 0.24973 Eigenvalues --- 0.25087 0.25130 0.25817 0.26131 0.26693 Eigenvalues --- 0.27442 0.29343 0.29436 0.29552 0.31160 Eigenvalues --- 0.32472 0.33469 0.34446 0.34485 0.34523 Eigenvalues --- 0.34593 0.34692 0.34820 0.35310 0.35352 Eigenvalues --- 0.35415 0.35450 0.35475 0.35491 0.35615 Eigenvalues --- 0.35700 0.35961 0.36006 0.36375 0.36836 Eigenvalues --- 0.39764 0.40370 0.41021 0.41817 0.42339 Eigenvalues --- 0.42884 0.44206 0.45367 0.45774 0.46544 Eigenvalues --- 0.46761 0.46819 0.47497 0.47542 0.47953 Eigenvalues --- 0.48046 0.48351 0.49139 0.50770 0.51522 Eigenvalues --- 0.52388 0.53699 0.54145 0.56070 0.59285 Eigenvalues --- 0.63494 0.67582 1.26016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.45582923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80737349D-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 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.635403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699425 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391724 9.344670 -0.041139 4 8 0 1.083766 8.428164 4.480961 5 7 0 1.110811 11.214839 5.090537 6 7 0 2.125984 10.941475 5.938223 7 7 0 2.680494 12.652121 4.565142 8 7 0 -0.489386 7.380082 6.492348 9 7 0 3.766335 4.199551 11.972102 10 6 0 3.039763 11.828164 5.583318 11 6 0 1.458914 12.232383 4.281684 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369926 7.119546 3.456022 16 6 0 -1.475388 7.895770 5.810365 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981156 4.681600 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362717 10.063659 22 6 0 0.820016 5.786823 10.912812 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265857 5.345446 9.012164 25 6 0 1.325418 5.920750 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044274 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891558 10.436086 2.100026 32 1 0 3.997563 11.885221 6.083296 33 1 0 0.800386 12.633057 3.523740 34 1 0 0.898006 7.980129 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070068 8.960987 37 1 0 -1.020674 6.776091 10.485700 38 1 0 0.630831 5.739534 11.979778 39 1 0 3.190774 4.948390 8.607664 40 1 0 1.513887 5.969581 7.105306 41 1 0 1.961104 8.671647 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565313 11.471706 0.356970 44 1 0 -0.941794 11.087780 4.836464 45 1 0 -0.251480 10.115231 6.146730 46 1 0 -0.490343 6.497007 3.635663 47 1 0 -2.265409 6.519778 3.637631 48 1 0 -1.371612 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939291 5.185764 6.194609 3.086514 1.350509 7 N 7.633131 5.325272 5.678067 4.516464 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385324 9 N 9.349189 12.699403 13.140767 9.010801 10.179489 10 C 7.219427 5.844007 6.182413 4.074447 2.083232 11 C 6.595978 4.017805 5.281650 3.827863 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976861 5.927834 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582906 12.241455 7.976195 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734569 10.828694 6.071169 7.054564 22 C 6.073791 9.959846 11.624009 6.958085 7.965350 23 C 6.764638 10.225719 11.203594 6.762864 8.012627 24 C 6.297181 9.316323 9.898077 5.606450 7.152836 25 C 4.981851 7.997018 8.961797 4.468596 6.129280 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682267 32 H 8.007341 6.918974 6.822157 4.796763 3.125431 33 H 6.776533 3.411437 5.104333 4.321771 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851345 37 H 4.423417 8.746459 11.360300 6.573805 7.304348 38 H 6.770046 10.822197 12.672813 7.979106 8.813114 39 H 7.122441 9.755010 9.734863 5.794652 7.480963 40 H 4.926430 7.376998 7.951949 3.621715 5.633337 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471231 2.630915 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611365 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195215 11.291061 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976983 0.000000 11 C 2.203530 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376479 10.049092 3.473956 13 C 3.297845 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355082 18 C 5.253646 7.379262 1.378673 6.862442 6.561261 19 C 8.261976 10.414792 6.486625 1.163221 9.128228 20 C 5.644379 7.883939 2.462906 5.393102 6.870769 21 C 6.556412 8.807979 3.732663 4.832395 7.737527 22 C 7.281656 9.533447 4.877859 3.510317 8.356350 23 C 7.207986 9.424042 5.089848 2.592210 8.192313 24 C 6.386252 8.563611 4.252126 3.510804 7.374384 25 C 5.553178 7.756037 2.871231 4.833460 6.673615 26 C 4.022939 4.382451 4.426895 11.345027 4.658959 27 C 4.396840 4.502876 5.181691 11.508518 4.787244 28 C 5.482400 5.080284 6.531171 12.821390 5.634370 29 C 6.175022 5.529950 7.207921 13.914759 6.305136 30 C 5.915501 5.427854 6.690447 13.789895 6.207706 31 C 4.908435 4.873106 5.365948 12.571723 5.433828 32 H 2.101074 2.151185 6.371524 9.685093 1.081949 33 H 3.232397 2.149346 6.170080 12.300231 3.147146 34 H 3.262999 5.058670 1.906682 8.163001 4.411186 35 H 5.086796 6.131014 3.322074 10.947748 6.144430 36 H 6.909622 8.932967 3.350806 7.717452 8.208698 37 H 6.923253 9.125754 4.073565 5.635904 8.126742 38 H 8.111477 10.342234 5.835937 3.493278 9.153636 39 H 6.646560 8.714921 4.891960 3.494491 7.516699 40 H 5.143586 7.243600 2.525536 5.647321 6.242414 41 H 4.188415 4.577616 4.923456 10.698696 4.595733 42 H 7.122868 6.256765 8.280927 14.915695 7.130742 43 H 6.712467 6.093354 7.452642 14.704489 6.974848 44 H 3.262903 3.954966 4.085786 10.978684 4.118101 45 H 2.525567 4.187327 2.767144 9.223506 3.752846 46 H 5.648030 6.985955 2.990063 9.638144 6.684029 47 H 6.642926 7.932709 3.470416 10.546506 7.753033 48 H 6.086536 6.954894 4.179174 11.326853 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789575 4.817664 3.915578 4.672503 18 C 6.681404 4.387820 4.270031 3.670743 4.346644 19 C 10.395034 8.971958 8.927803 8.919858 9.263326 20 C 7.400801 5.369042 5.282673 4.933504 5.478243 21 C 8.387346 6.411922 6.528213 6.146269 6.769015 22 C 9.269589 7.492019 7.594778 7.344564 7.885157 23 C 9.276125 7.683369 7.628821 7.543308 7.934232 24 C 8.393956 6.839690 6.597736 6.599000 6.872922 25 C 7.415397 5.641221 5.342547 5.237036 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655184 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601938 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470061 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131706 5.747480 5.876955 4.951734 5.671629 37 H 8.626082 6.565001 6.820606 6.312874 7.046724 38 H 10.104625 8.352763 8.556322 8.275259 8.863513 39 H 8.646964 7.296845 6.938852 7.074684 7.214799 40 H 6.870120 5.155221 4.626953 4.613649 4.791249 41 H 4.048370 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099710 5.346364 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853126 8.744972 29 C 6.579276 8.992575 8.553283 12.906815 9.546381 30 C 5.875479 8.224540 7.967913 12.730617 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957520 7.075142 8.929977 7.175057 33 H 5.731465 7.623086 7.225664 11.307631 8.093145 34 H 2.422941 4.172674 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139473 5.008731 9.885167 6.130629 45 H 2.556775 3.927365 3.540330 8.132684 4.485844 46 H 2.766980 4.796045 4.187497 8.573707 5.083854 47 H 2.690401 4.482074 4.395358 9.435929 5.582072 48 H 3.436364 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077177 9.030880 7.922153 6.712040 27 C 8.697874 9.605009 9.358670 8.136343 7.052397 28 C 10.081121 10.988215 10.717049 9.472526 8.413225 29 C 10.846594 11.853367 11.708251 10.518024 9.377285 30 C 10.332279 11.439220 11.457123 10.361450 9.131461 31 C 8.978958 10.109912 10.189647 9.146668 7.884832 32 H 7.950995 8.403064 8.135531 7.371956 6.861300 33 H 9.105910 10.073216 10.138296 9.240112 8.181435 34 H 5.102811 5.998494 5.846030 4.729612 3.535347 35 H 6.804427 8.074363 8.403164 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388245 6.405628 42 H 11.923650 12.919315 12.745115 11.534176 10.415439 43 H 11.065161 12.224299 12.324940 11.274809 10.012101 44 H 7.095116 8.253854 8.567163 7.791013 6.554647 45 H 5.426190 6.526772 6.825635 6.107253 4.917467 46 H 6.440604 7.428210 7.307456 6.150569 4.919986 47 H 6.779507 7.936329 8.091868 7.127203 5.814828 48 H 7.831910 8.934951 8.934950 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434908 7.196448 7.206181 33 H 3.175267 3.709757 4.123654 4.110906 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340648 9.143684 10.514317 11.166377 10.527570 38 H 10.055504 10.629008 12.014586 12.850479 12.390221 39 H 8.144256 8.173403 9.454847 10.592512 10.577947 40 H 5.893155 6.116849 7.454663 8.467392 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324185 3.653386 4.731831 5.436316 5.219644 47 H 4.007286 4.726376 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470698 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042233 4.992261 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762347 8.544082 5.215458 5.207899 37 H 9.150506 8.406371 9.278427 5.631159 6.818191 38 H 11.044671 9.158212 10.911186 7.021978 8.942644 39 H 9.440847 7.425831 9.519157 5.018946 8.084039 40 H 7.126616 6.496764 7.598592 2.751821 5.630516 41 H 3.369662 5.280055 4.272443 3.172681 4.523885 42 H 3.390750 7.977505 4.877981 6.933499 6.066761 43 H 2.136516 7.994210 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645018 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246822 7.427318 6.271333 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062083 7.887292 5.749831 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803788 10.085494 7.323703 5.425321 42 H 11.096165 12.249422 13.921812 11.567043 9.485200 43 H 9.734938 11.177505 13.144220 11.543309 9.235523 44 H 6.030353 7.107091 9.061115 8.306153 6.113425 45 H 4.832724 5.528849 7.345042 6.678439 4.606712 46 H 5.806961 6.876202 8.453109 6.377275 4.041478 47 H 5.372185 6.964992 8.865009 7.545888 5.158543 48 H 6.702983 8.111891 9.923970 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410675 47 H 4.896082 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608265399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000021 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2586 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2906 1726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000062 0.000000730 0.000000397 2 9 0.000000336 0.000001120 0.000000680 3 9 -0.000000465 0.000000302 -0.000000138 4 8 -0.000000121 -0.000000089 -0.000000101 5 7 0.000000638 -0.000000315 0.000000448 6 7 0.000000692 -0.000000504 0.000000092 7 7 0.000001306 -0.000000545 0.000000475 8 7 -0.000000142 0.000000061 -0.000000163 9 7 -0.000000409 -0.000002079 -0.000001169 10 6 0.000000989 -0.000000718 0.000000113 11 6 0.000000907 -0.000000206 0.000000502 12 6 0.000000548 0.000000255 0.000000359 13 6 -0.000000027 0.000000313 0.000000167 14 6 -0.000000199 0.000000656 0.000000174 15 6 -0.000000690 0.000000865 0.000000002 16 6 -0.000000185 0.000000467 0.000000158 17 6 -0.000000093 0.000000312 0.000000127 18 6 -0.000000152 0.000000004 -0.000000086 19 6 -0.000000401 -0.000001694 -0.000001019 20 6 -0.000000171 -0.000000481 -0.000000353 21 6 -0.000000047 -0.000000640 -0.000000261 22 6 -0.000000093 -0.000001059 -0.000000511 23 6 -0.000000234 -0.000001349 -0.000000730 24 6 -0.000000439 -0.000001150 -0.000000732 25 6 -0.000000415 -0.000000706 -0.000000593 26 6 -0.000000042 0.000000529 0.000000210 27 6 -0.000000238 0.000000317 0.000000031 28 6 -0.000000312 0.000000541 0.000000039 29 6 -0.000000121 0.000000884 0.000000334 30 6 0.000000064 0.000001091 0.000000568 31 6 0.000000100 0.000000915 0.000000454 32 1 0.000001028 -0.000001176 0.000000060 33 1 0.000000907 0.000000218 0.000000569 34 1 -0.000000152 -0.000000150 -0.000000167 35 1 -0.000000030 0.000000959 0.000000413 36 1 0.000000020 0.000000321 0.000000141 37 1 0.000000154 -0.000000461 -0.000000109 38 1 0.000000031 -0.000001171 -0.000000500 39 1 -0.000000624 -0.000001341 -0.000000976 40 1 -0.000000515 -0.000000609 -0.000000573 41 1 -0.000000353 0.000000021 -0.000000178 42 1 -0.000000181 0.000001031 0.000000362 43 1 0.000000194 0.000001399 0.000000734 44 1 0.000000666 0.000000480 0.000000619 45 1 0.000000556 0.000000052 0.000000317 46 1 -0.000000817 0.000000539 -0.000000222 47 1 -0.000000814 0.000001061 0.000000006 48 1 -0.000000717 0.000001000 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000031 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=-9.64D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00184 0.00254 0.00307 0.00400 0.00509 Eigenvalues --- 0.00798 0.00943 0.01201 0.01432 0.01627 Eigenvalues --- 0.01798 0.01923 0.02044 0.02069 0.02083 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02243 0.02253 0.02266 0.02302 0.02398 Eigenvalues --- 0.02486 0.02509 0.03123 0.04636 0.04649 Eigenvalues --- 0.04892 0.05113 0.05451 0.05540 0.05582 Eigenvalues --- 0.05767 0.06006 0.06620 0.06731 0.07136 Eigenvalues --- 0.07421 0.08541 0.08574 0.09863 0.12614 Eigenvalues --- 0.15009 0.15579 0.15817 0.15884 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16016 Eigenvalues --- 0.16019 0.16104 0.16184 0.16875 0.18414 Eigenvalues --- 0.18903 0.19322 0.20751 0.22009 0.22108 Eigenvalues --- 0.22346 0.22957 0.23066 0.23374 0.23873 Eigenvalues --- 0.23989 0.24625 0.24760 0.24864 0.24973 Eigenvalues --- 0.25086 0.25132 0.25820 0.26134 0.26694 Eigenvalues --- 0.27436 0.29361 0.29437 0.29558 0.31165 Eigenvalues --- 0.32465 0.33474 0.34434 0.34477 0.34521 Eigenvalues --- 0.34581 0.34692 0.34819 0.35306 0.35348 Eigenvalues --- 0.35414 0.35449 0.35475 0.35492 0.35610 Eigenvalues --- 0.35697 0.35963 0.36021 0.36369 0.36841 Eigenvalues --- 0.39759 0.40368 0.40994 0.41814 0.42337 Eigenvalues --- 0.42876 0.44199 0.45367 0.45744 0.46546 Eigenvalues --- 0.46739 0.46818 0.47501 0.47536 0.47954 Eigenvalues --- 0.48042 0.48364 0.49121 0.50765 0.51476 Eigenvalues --- 0.52353 0.53692 0.54138 0.56079 0.59264 Eigenvalues --- 0.63531 0.67559 1.26001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.71839793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83663457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 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0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 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3.13790 D47 -1.08120 -0.00000 0.00000 -0.00000 -0.00000 -1.08121 D48 -0.01076 0.00000 0.00000 0.00000 0.00000 -0.01075 D49 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13941 D50 2.07160 -0.00000 0.00000 0.00000 0.00000 2.07161 D51 -1.05706 -0.00000 0.00000 0.00000 0.00000 -1.05705 D52 -2.10959 0.00000 0.00000 0.00000 0.00000 -2.10959 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00843 0.00000 0.00000 -0.00000 -0.00000 1.00843 D55 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10329 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13125 -0.00000 0.00000 -0.00000 -0.00000 -1.13125 D58 0.96361 -0.00000 0.00000 -0.00000 -0.00000 0.96361 D59 3.05347 0.00000 0.00000 -0.00000 -0.00000 3.05347 D60 3.08741 0.00000 0.00000 -0.00000 -0.00000 3.08741 D61 -1.10092 -0.00000 0.00000 -0.00000 -0.00000 -1.10092 D62 0.98895 0.00000 0.00000 -0.00000 -0.00000 0.98895 D63 2.36273 0.00000 0.00000 0.00001 0.00001 2.36274 D64 -0.80737 0.00000 0.00000 0.00000 0.00000 -0.80736 D65 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-3.12904 D102 0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-7.711859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992927 10.817318 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083763 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941474 5.938236 7 7 0 2.680518 12.652099 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972101 10 6 0 3.039770 11.828151 5.583329 11 6 0 1.458937 12.232367 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262027 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063655 22 6 0 0.820003 5.786794 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265875 5.345486 9.012168 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072053 9.645870 2.730913 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885206 6.083314 33 1 0 0.800419 12.633037 3.523720 34 1 0 0.898003 7.980131 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070062 8.960986 37 1 0 -1.020704 6.776030 10.485695 38 1 0 0.630805 5.739479 11.979770 39 1 0 3.190806 4.948459 8.607671 40 1 0 1.513916 5.969643 7.105314 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497011 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371623 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185769 6.194628 3.086517 1.350509 7 N 7.633139 5.325282 5.678064 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010799 10.179478 10 C 7.219428 5.844015 6.182427 4.074443 2.083233 11 C 6.595989 4.017813 5.281638 3.827848 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346602 9.525982 4.976862 5.927839 18 C 2.543212 6.359077 8.775227 4.071884 5.348033 19 C 8.188817 11.582905 12.241451 7.976193 9.179787 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959856 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012619 24 C 6.297183 9.316314 9.898063 5.606438 7.152804 25 C 4.981852 7.997008 8.961784 4.468582 6.129247 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800009 4.714667 31 C 5.611595 1.354404 4.068872 3.688157 3.682271 32 H 8.007339 6.918982 6.822179 4.796761 3.125431 33 H 6.776551 3.411446 5.104303 4.321752 2.136015 34 H 4.098936 4.781198 5.739750 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746482 11.360316 6.573824 7.304389 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754993 9.734840 5.794629 7.480913 40 H 4.926433 7.376979 7.951925 3.621684 5.633280 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150522 2.316472 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651658 5.471226 2.630916 5.190209 47 H 3.463484 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882058 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195198 11.291034 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760520 7.355080 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261959 10.414767 6.486625 1.163221 9.128203 20 C 5.644369 7.883929 2.462906 5.393103 6.870756 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877861 3.510317 8.356357 23 C 7.207971 9.424022 5.089848 2.592210 8.192291 24 C 6.386212 8.563561 4.252124 3.510804 7.374333 25 C 5.553137 7.755990 2.871228 4.833461 6.673566 26 C 4.022950 4.382451 4.426895 11.345025 4.658967 27 C 4.396855 4.502872 5.181689 11.508515 4.787254 28 C 5.482417 5.080284 6.531169 12.821386 5.634384 29 C 6.175038 5.529955 7.207921 13.914756 6.305151 30 C 5.915513 5.427863 6.690447 13.789892 6.207719 31 C 4.908444 4.873113 5.365948 12.571721 5.433838 32 H 2.101074 2.151185 6.371511 9.685058 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262997 5.058656 1.906682 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350806 7.717456 8.208697 37 H 6.923289 9.125799 4.073571 5.635903 8.126781 38 H 8.111500 10.342262 5.835941 3.493278 9.153660 39 H 6.646500 8.714845 4.891956 3.494492 7.516623 40 H 5.143519 7.243525 2.525530 5.647320 6.242338 41 H 4.188431 4.577606 4.923454 10.698692 4.595740 42 H 7.122884 6.256772 8.280926 14.915691 7.130759 43 H 6.712477 6.093367 7.452643 14.704487 6.974862 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767146 9.223507 3.752844 46 H 5.648034 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546511 7.753032 48 H 6.086542 6.954890 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346644 19 C 10.395018 8.971957 8.927801 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411944 6.528225 6.146273 6.769013 22 C 9.269604 7.492036 7.594787 7.344567 7.885156 23 C 9.276113 7.683369 7.628821 7.543309 7.934235 24 C 8.393916 6.839673 6.597724 6.598998 6.872929 25 C 7.415358 5.641202 5.342534 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588086 2.534632 3.622767 3.664267 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415384 2.666160 1.923663 2.470062 3.065416 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626128 6.565039 6.820628 6.312881 7.046718 38 H 10.104655 8.352789 8.556337 8.275263 8.863509 39 H 8.646903 7.296816 6.938832 7.074679 7.214809 40 H 6.870055 5.155184 4.626927 4.613643 4.791262 41 H 4.048354 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176490 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957513 7.075130 8.929945 7.175039 33 H 5.731468 7.623101 7.225668 11.307618 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139487 5.008740 9.885169 6.130636 45 H 2.556776 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482069 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439228 11.457122 10.361439 9.131450 31 C 8.978969 10.109921 10.189647 9.146657 7.884821 32 H 7.951004 8.403067 8.135502 7.371897 6.861245 33 H 9.105934 10.073234 10.138286 9.240077 8.181401 34 H 5.102821 5.998501 5.846029 4.729600 3.535333 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923659 12.919323 12.745113 11.534164 10.415428 43 H 11.065172 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567166 7.791000 6.554633 45 H 5.426215 6.526792 6.825638 6.107238 4.917450 46 H 6.440601 7.428208 7.307460 6.150578 4.919996 47 H 6.779499 7.936323 8.091871 7.127216 5.814841 48 H 7.831909 8.934950 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175252 3.709731 4.123628 4.110887 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340668 9.143702 10.514335 11.166396 10.527591 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144236 8.173381 9.454825 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653381 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926268 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992246 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762340 8.544099 5.215459 5.207898 37 H 9.150528 8.406406 9.278476 5.631176 6.818199 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440829 7.425745 9.519099 5.018927 8.084033 40 H 7.126595 6.496682 7.598533 2.751789 5.630510 41 H 3.369662 5.280069 4.272415 3.172680 4.523885 42 H 3.390750 7.977527 4.877963 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556164 45 H 4.109555 4.603393 3.784968 2.558645 3.023074 46 H 4.246819 7.427318 6.271318 2.645510 3.063039 47 H 4.425964 8.601980 6.839896 3.873592 2.512080 48 H 3.062080 7.887297 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323679 5.425292 42 H 11.096166 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177526 13.144235 11.543291 9.235504 44 H 6.030368 7.107133 9.061145 8.306127 6.113394 45 H 4.832732 5.528891 7.345071 6.678413 4.606676 46 H 5.806957 6.876196 8.453104 6.377289 4.041496 47 H 5.372178 6.964976 8.864998 7.545907 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054171 4.766649 4.410676 47 H 4.896079 6.869822 5.981175 4.904674 4.824806 48 H 3.557383 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610137604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1618 1399. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000016 0.000000757 0.000000331 2 9 0.000000308 0.000001112 0.000000683 3 9 -0.000000489 0.000000323 -0.000000140 4 8 -0.000000138 -0.000000037 -0.000000225 5 7 0.000000752 -0.000000035 0.000000214 6 7 0.000000913 -0.000000708 0.000000324 7 7 0.000000888 -0.000000593 0.000000309 8 7 -0.000000240 0.000000099 -0.000000090 9 7 -0.000000381 -0.000002098 -0.000001142 10 6 0.000000948 -0.000000841 0.000000193 11 6 0.000000979 0.000000000 0.000000463 12 6 0.000000486 0.000000068 0.000000352 13 6 0.000000081 0.000000389 0.000000156 14 6 -0.000000194 0.000000621 0.000000220 15 6 -0.000000661 0.000000812 -0.000000003 16 6 -0.000000114 0.000000488 0.000000081 17 6 -0.000000009 0.000000346 0.000000068 18 6 -0.000000142 -0.000000109 0.000000032 19 6 -0.000000527 -0.000001629 -0.000001137 20 6 -0.000000186 -0.000000457 -0.000000303 21 6 -0.000000014 -0.000000629 -0.000000308 22 6 0.000000095 -0.000001099 -0.000000584 23 6 -0.000000293 -0.000001321 -0.000000691 24 6 -0.000000515 -0.000001162 -0.000000671 25 6 -0.000000339 -0.000000787 -0.000000526 26 6 -0.000000005 0.000000520 0.000000232 27 6 -0.000000207 0.000000331 -0.000000017 28 6 -0.000000300 0.000000499 0.000000120 29 6 -0.000000122 0.000000901 0.000000310 30 6 0.000000084 0.000001099 0.000000500 31 6 0.000000087 0.000000940 0.000000496 32 1 0.000001070 -0.000001173 0.000000084 33 1 0.000000966 0.000000164 0.000000669 34 1 -0.000000225 -0.000000159 -0.000000068 35 1 -0.000000043 0.000000979 0.000000404 36 1 0.000000060 0.000000300 0.000000183 37 1 0.000000140 -0.000000401 -0.000000111 38 1 0.000000043 -0.000001140 -0.000000521 39 1 -0.000000663 -0.000001365 -0.000000969 40 1 -0.000000550 -0.000000635 -0.000000600 41 1 -0.000000363 0.000000041 -0.000000193 42 1 -0.000000180 0.000001028 0.000000367 43 1 0.000000181 0.000001399 0.000000740 44 1 0.000000666 0.000000478 0.000000560 45 1 0.000000550 0.000000071 0.000000387 46 1 -0.000000836 0.000000550 -0.000000233 47 1 -0.000000829 0.000001054 0.000000007 48 1 -0.000000721 0.000001007 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000618 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 0.000000045 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= 7.28D-12 DEPred=-7.71D-12 R=-9.43D-01 Trust test=-9.43D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00268 0.00303 0.00401 0.00484 Eigenvalues --- 0.00803 0.00948 0.01216 0.01429 0.01628 Eigenvalues --- 0.01798 0.01923 0.02045 0.02069 0.02083 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02244 0.02254 0.02267 0.02302 0.02400 Eigenvalues --- 0.02486 0.02509 0.03127 0.04638 0.04650 Eigenvalues --- 0.04919 0.05116 0.05443 0.05539 0.05583 Eigenvalues --- 0.05737 0.06026 0.06647 0.06730 0.07134 Eigenvalues --- 0.07419 0.08539 0.08571 0.09873 0.12612 Eigenvalues --- 0.15009 0.15585 0.15818 0.15878 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16019 0.16105 0.16180 0.16870 0.18476 Eigenvalues --- 0.18928 0.19313 0.20779 0.22015 0.22152 Eigenvalues --- 0.22396 0.22958 0.23098 0.23364 0.23867 Eigenvalues --- 0.23990 0.24620 0.24763 0.24864 0.24973 Eigenvalues --- 0.25087 0.25129 0.25817 0.26141 0.26670 Eigenvalues --- 0.27443 0.29353 0.29436 0.29553 0.31160 Eigenvalues --- 0.32477 0.33466 0.34445 0.34484 0.34523 Eigenvalues --- 0.34593 0.34692 0.34819 0.35309 0.35352 Eigenvalues --- 0.35414 0.35449 0.35474 0.35492 0.35616 Eigenvalues --- 0.35699 0.35962 0.36013 0.36375 0.36838 Eigenvalues --- 0.39768 0.40374 0.40937 0.41806 0.42344 Eigenvalues --- 0.42884 0.44220 0.45364 0.45836 0.46558 Eigenvalues --- 0.46752 0.46819 0.47493 0.47535 0.47952 Eigenvalues --- 0.48046 0.48352 0.49141 0.50758 0.51520 Eigenvalues --- 0.52404 0.53705 0.54140 0.56071 0.59271 Eigenvalues --- 0.63503 0.67579 1.25993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.83608654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81371424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 0.00000 0.00000 0.00000 0.00000 -0.82018 D7 -2.91945 -0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13220 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0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000031 0.000004 NO Predicted change in Energy=-1.662696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979606 6.699425 2 9 0 -1.992927 10.817309 2.789999 3 9 0 2.391729 9.344674 -0.041137 4 8 0 1.083768 8.428164 4.480961 5 7 0 1.110808 11.214840 5.090537 6 7 0 2.125983 10.941477 5.938220 7 7 0 2.680484 12.652131 4.565144 8 7 0 -0.489386 7.380079 6.492347 9 7 0 3.766332 4.199545 11.972101 10 6 0 3.039758 11.828171 5.583317 11 6 0 1.458905 12.232390 4.281688 12 6 0 -0.109655 10.439071 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352558 8.344640 4.379811 15 6 0 -1.369922 7.119543 3.456021 16 6 0 -1.475387 7.895768 5.810364 17 6 0 -2.183654 7.277687 8.054405 18 6 0 -0.864063 7.030348 7.772208 19 6 0 2.981153 4.681595 11.262026 20 6 0 0.123594 6.433522 8.681911 21 6 0 -0.110589 6.362732 10.063661 22 6 0 0.820023 5.786837 10.912813 23 6 0 2.016294 5.273462 10.389818 24 6 0 2.265848 5.345427 9.012161 25 6 0 1.325410 5.920732 8.171870 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709077 0.659853 29 6 0 0.339654 10.492827 0.044275 30 6 0 -0.778886 10.860405 0.785719 31 6 0 -0.891557 10.436085 2.100026 32 1 0 3.997559 11.885229 6.083292 33 1 0 0.800374 12.633064 3.523746 34 1 0 0.898007 7.980127 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733847 7.070073 8.960989 37 1 0 -1.020660 6.776121 10.485703 38 1 0 0.630844 5.739560 11.979781 39 1 0 3.190759 4.948357 8.607660 40 1 0 1.513873 5.969552 7.105302 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462838 10.805719 -0.986424 43 1 0 -1.565312 11.471705 0.356969 44 1 0 -0.941798 11.087776 4.836465 45 1 0 -0.251480 10.115228 6.146730 46 1 0 -0.490339 6.497005 3.635663 47 1 0 -2.265405 6.519774 3.637629 48 1 0 -1.371607 7.427549 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447147 3.883770 5.610023 2.852697 0.000000 6 N 5.939289 5.185762 6.194603 3.086513 1.350509 7 N 7.633125 5.325269 5.678070 4.516469 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385326 9 N 9.349188 12.699404 13.140767 9.010801 10.179494 10 C 7.219424 5.844004 6.182409 4.074449 2.083232 11 C 6.595971 4.017802 5.281654 3.827868 1.345665 12 C 4.088681 3.015326 5.833803 2.422630 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963711 5.059360 16 C 1.737195 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976860 5.927830 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188815 11.582906 12.241455 7.976195 9.179803 20 C 3.982842 7.642766 9.471579 4.748526 6.060822 21 C 4.699233 8.734564 10.828689 6.071164 7.054554 22 C 6.073791 9.959842 11.624005 6.958081 7.965343 23 C 6.764638 10.225719 11.203595 6.762864 8.012631 24 C 6.297180 9.316328 9.898082 5.606456 7.152851 25 C 4.981850 7.997022 8.961803 4.468603 6.129295 26 C 5.268033 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344877 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611589 1.354404 4.068872 3.688157 3.682265 32 H 8.007339 6.918971 6.822151 4.796764 3.125431 33 H 6.776525 3.411434 5.104343 4.321777 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250555 35 H 2.845899 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851340 37 H 4.423418 8.746449 11.360292 6.573796 7.304328 38 H 6.770047 10.822190 12.672807 7.979099 8.813101 39 H 7.122440 9.755018 9.734872 5.794662 7.480987 40 H 4.926428 7.377007 7.951960 3.621730 5.633364 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125087 43 H 7.374414 2.555528 4.510091 5.769582 5.443735 44 H 4.150500 2.316474 6.159692 3.361969 2.072169 45 H 3.497452 3.846193 6.772740 2.721003 2.044632 46 H 4.208453 4.651661 5.471233 2.630915 5.190212 47 H 3.463497 4.388796 6.572844 3.945899 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195223 11.291071 7.632472 0.000000 10 C 1.321805 1.358184 5.750367 9.976994 0.000000 11 C 2.203530 1.322417 5.676951 11.357520 2.087278 12 C 2.435019 3.603345 3.376480 10.049093 3.473956 13 C 3.297843 4.422842 2.970392 10.011490 4.295835 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945897 3.172144 10.364897 6.792779 16 C 4.718321 6.437766 1.305080 8.894081 5.991818 17 C 6.039418 8.044839 2.306741 7.760517 7.355081 18 C 5.253648 7.379263 1.378673 6.862441 6.561263 19 C 8.261983 10.414801 6.486625 1.163221 9.128238 20 C 5.644383 7.883943 2.462906 5.393101 6.870774 21 C 6.556403 8.807969 3.732662 4.832395 7.737519 22 C 7.281651 9.533441 4.877858 3.510316 8.356344 23 C 7.207992 9.424050 5.089847 2.592209 8.192322 24 C 6.386271 8.563633 4.252127 3.510803 7.374408 25 C 5.553197 7.756058 2.871233 4.833460 6.673638 26 C 4.022936 4.382453 4.426896 11.345027 4.658957 27 C 4.396835 4.502878 5.181691 11.508518 4.787241 28 C 5.482395 5.080286 6.531171 12.821390 5.634367 29 C 6.175017 5.529949 7.207922 13.914760 6.305131 30 C 5.915497 5.427852 6.690447 13.789895 6.207701 31 C 4.908431 4.873104 5.365948 12.571723 5.433825 32 H 2.101074 2.151185 6.371529 9.685106 1.081949 33 H 3.232397 2.149346 6.170083 12.300238 3.147146 34 H 3.263001 5.058676 1.906683 8.163001 4.411190 35 H 5.086796 6.131013 3.322074 10.947747 6.144431 36 H 6.909620 8.932962 3.350806 7.717451 8.208696 37 H 6.923234 9.125732 4.073563 5.635903 8.126722 38 H 8.111464 10.342219 5.835936 3.493278 9.153623 39 H 6.646589 8.714955 4.891961 3.494491 7.516734 40 H 5.143617 7.243635 2.525539 5.647320 6.242450 41 H 4.188411 4.577620 4.923457 10.698697 4.595732 42 H 7.122862 6.256764 8.280927 14.915695 7.130737 43 H 6.712463 6.093351 7.452642 14.704489 6.974844 44 H 3.262904 3.954965 4.085785 10.978684 4.118101 45 H 2.525568 4.187327 2.767145 9.223506 3.752847 46 H 5.648030 6.985960 2.990060 9.638140 6.684031 47 H 6.642926 7.932711 3.470415 10.546503 7.753034 48 H 6.086534 6.954896 4.179173 11.326850 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214618 4.789570 4.817662 3.915579 4.672505 18 C 6.681403 4.387818 4.270030 3.670743 4.346644 19 C 10.395041 8.971959 8.927803 8.919857 9.263323 20 C 7.400803 5.369042 5.282673 4.933504 5.478242 21 C 8.387336 6.411913 6.528208 6.146267 6.769016 22 C 9.269582 7.492012 7.594774 7.344562 7.885158 23 C 9.276131 7.683369 7.628821 7.543307 7.934230 24 C 8.393974 6.839699 6.597741 6.599001 6.872918 25 C 7.415414 5.641231 5.342553 5.237038 5.562481 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752901 3.588085 2.534632 3.622768 3.664271 28 C 4.416897 4.729875 3.809715 4.770088 4.655185 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601942 4.874273 5.925681 34 H 4.415402 2.666160 1.923663 2.470061 3.065412 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131700 5.747475 5.876953 4.951735 5.671632 37 H 8.626061 6.564984 6.820596 6.312871 7.046726 38 H 10.104611 8.352751 8.556315 8.275257 8.863515 39 H 8.646992 7.296860 6.938861 7.074686 7.214793 40 H 6.870149 5.155240 4.626965 4.613651 4.791242 41 H 4.048375 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012778 5.081097 4.701141 5.099710 5.346365 44 H 2.716853 1.091089 2.189667 2.811059 4.223245 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170469 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206787 4.270244 1.428988 2.800893 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247887 5.756033 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519085 7.365226 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546381 30 C 5.875478 8.224539 7.967912 12.730617 9.097341 31 C 4.534388 6.862916 6.616150 11.491487 7.769958 32 H 6.778158 7.957520 7.075145 8.929990 7.175063 33 H 5.731464 7.623080 7.225663 11.307636 8.093146 34 H 2.422941 4.172674 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741411 2.729874 4.583036 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675959 3.408626 40 H 3.784554 4.035310 2.687867 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923769 10.616397 43 H 6.521880 8.787642 8.671976 13.627039 9.876251 44 H 3.379662 5.139467 5.008727 9.885167 6.130627 45 H 2.556774 3.927360 3.540328 8.132684 4.485842 46 H 2.766980 4.796046 4.187496 8.573703 5.083852 47 H 2.690402 4.482078 4.395359 9.435926 5.582072 48 H 3.436364 5.706834 5.403154 10.241442 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036263 9.077173 9.030881 7.922158 6.712045 27 C 8.697870 9.605005 9.358671 8.136348 7.052403 28 C 10.081116 10.988211 10.717049 9.472531 8.413230 29 C 10.846589 11.853363 11.708251 10.518029 9.377290 30 C 10.332274 11.439216 11.457123 10.361455 9.131466 31 C 8.978953 10.109908 10.189647 9.146672 7.884837 32 H 7.950987 8.403059 8.135542 7.371982 6.861324 33 H 9.105899 10.073209 10.138301 9.240128 8.181450 34 H 5.102807 5.998490 5.846030 4.729617 3.535353 35 H 6.804426 8.074362 8.403163 7.546263 6.171286 36 H 2.932183 4.252800 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247261 9.039765 8.662339 7.388251 6.405634 42 H 11.923646 12.919311 12.745115 11.534181 10.415444 43 H 11.065156 12.224295 12.324940 11.274813 10.012105 44 H 7.095105 8.253846 8.567163 7.791021 6.554655 45 H 5.426179 6.526763 6.825635 6.107261 4.917476 46 H 6.440605 7.428210 7.307453 6.150563 4.919980 47 H 6.779511 7.936332 8.091865 7.127197 5.814821 48 H 7.831910 8.934950 8.934948 7.822158 6.539944 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434902 7.196442 7.206176 33 H 3.175272 3.709765 4.123663 4.110912 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340639 9.143675 10.514309 11.166368 10.527561 38 H 10.055498 10.629002 12.014579 12.850472 12.390215 39 H 8.144265 8.173412 9.454856 10.592521 10.577956 40 H 5.893166 6.116860 7.454674 8.467402 8.313502 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726376 5.636930 5.956818 5.402242 48 H 2.666389 3.192215 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470694 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042237 4.992266 0.000000 35 H 2.835494 7.123684 4.774896 3.474304 0.000000 36 H 7.861099 8.762345 8.544074 5.215457 5.207899 37 H 9.150497 8.406351 9.278405 5.631150 6.818188 38 H 11.044664 9.158199 10.911171 7.021972 8.942642 39 H 9.440855 7.425870 9.519182 5.018955 8.084041 40 H 7.126626 6.496802 7.598619 2.751835 5.630519 41 H 3.369662 5.280052 4.272453 3.172681 4.523885 42 H 3.390750 7.977498 4.877987 6.933499 6.066760 43 H 2.136516 7.994204 4.119915 6.556854 4.579254 44 H 2.813419 5.156331 2.673258 3.645019 2.556160 45 H 4.109557 4.603397 3.784962 2.558643 3.023080 46 H 4.246823 7.427319 6.271338 2.645505 3.063039 47 H 4.425966 8.601982 6.839904 3.873589 2.512080 48 H 3.062084 7.887291 5.749835 3.741398 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312179 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764226 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803780 10.085487 7.323713 5.425333 42 H 11.096164 12.249413 13.921805 11.567051 9.485210 43 H 9.734937 11.177496 13.144213 11.543317 9.235532 44 H 6.030346 7.107073 9.061102 8.306166 6.113440 45 H 4.832718 5.528830 7.345029 6.678453 4.606730 46 H 5.806964 6.876205 8.453110 6.377267 4.041468 47 H 5.372190 6.965000 8.865014 7.545878 5.158531 48 H 6.702985 8.111893 9.923971 8.087147 5.702620 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390403 6.054176 4.766647 4.410674 47 H 4.896082 6.869826 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538494 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607696910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000026 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 559 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3528 3450. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000039 0.000000726 0.000000421 2 9 0.000000367 0.000001104 0.000000664 3 9 -0.000000438 0.000000292 -0.000000159 4 8 -0.000000113 -0.000000088 -0.000000148 5 7 0.000000740 -0.000000262 0.000000473 6 7 0.000000620 -0.000000481 0.000000083 7 7 0.000001319 -0.000000481 0.000000362 8 7 -0.000000159 0.000000060 -0.000000132 9 7 -0.000000428 -0.000002075 -0.000001186 10 6 0.000000947 -0.000000826 0.000000183 11 6 0.000000783 -0.000000285 0.000000531 12 6 0.000000628 0.000000253 0.000000327 13 6 -0.000000016 0.000000382 0.000000170 14 6 -0.000000199 0.000000586 0.000000159 15 6 -0.000000698 0.000000886 0.000000006 16 6 -0.000000180 0.000000465 0.000000206 17 6 -0.000000056 0.000000336 0.000000083 18 6 -0.000000117 -0.000000018 -0.000000087 19 6 -0.000000270 -0.000001756 -0.000000905 20 6 -0.000000183 -0.000000462 -0.000000401 21 6 -0.000000050 -0.000000636 -0.000000286 22 6 -0.000000168 -0.000001025 -0.000000496 23 6 -0.000000268 -0.000001336 -0.000000749 24 6 -0.000000451 -0.000001125 -0.000000828 25 6 -0.000000435 -0.000000693 -0.000000592 26 6 -0.000000028 0.000000513 0.000000205 27 6 -0.000000235 0.000000306 0.000000048 28 6 -0.000000350 0.000000556 0.000000052 29 6 -0.000000106 0.000000882 0.000000317 30 6 0.000000053 0.000001086 0.000000606 31 6 0.000000062 0.000000938 0.000000447 32 1 0.000001069 -0.000001164 0.000000076 33 1 0.000000932 0.000000233 0.000000579 34 1 -0.000000167 -0.000000164 -0.000000119 35 1 -0.000000030 0.000000976 0.000000411 36 1 0.000000004 0.000000313 0.000000148 37 1 0.000000149 -0.000000477 -0.000000105 38 1 0.000000027 -0.000001183 -0.000000491 39 1 -0.000000610 -0.000001338 -0.000000974 40 1 -0.000000506 -0.000000608 -0.000000556 41 1 -0.000000363 0.000000024 -0.000000176 42 1 -0.000000181 0.000001032 0.000000359 43 1 0.000000194 0.000001399 0.000000730 44 1 0.000000667 0.000000477 0.000000630 45 1 0.000000552 0.000000065 0.000000303 46 1 -0.000000814 0.000000545 -0.000000220 47 1 -0.000000815 0.000001054 0.000000001 48 1 -0.000000717 0.000000997 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 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= 2.59D-11 DEPred=-1.66D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00255 0.00307 0.00400 0.00511 Eigenvalues --- 0.00797 0.00943 0.01198 0.01435 0.01626 Eigenvalues --- 0.01798 0.01923 0.02044 0.02069 0.02083 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02244 0.02253 0.02266 0.02302 0.02398 Eigenvalues --- 0.02486 0.02509 0.03123 0.04636 0.04647 Eigenvalues --- 0.04890 0.05112 0.05451 0.05540 0.05581 Eigenvalues --- 0.05767 0.06009 0.06618 0.06730 0.07139 Eigenvalues --- 0.07421 0.08538 0.08576 0.09861 0.12613 Eigenvalues --- 0.15002 0.15577 0.15809 0.15884 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16017 Eigenvalues --- 0.16019 0.16105 0.16185 0.16877 0.18423 Eigenvalues --- 0.18901 0.19323 0.20730 0.22008 0.22096 Eigenvalues --- 0.22352 0.22958 0.23068 0.23374 0.23869 Eigenvalues --- 0.23991 0.24621 0.24760 0.24863 0.24974 Eigenvalues --- 0.25085 0.25133 0.25821 0.26138 0.26686 Eigenvalues --- 0.27436 0.29374 0.29437 0.29557 0.31167 Eigenvalues --- 0.32456 0.33480 0.34432 0.34476 0.34521 Eigenvalues --- 0.34580 0.34691 0.34818 0.35307 0.35348 Eigenvalues --- 0.35414 0.35447 0.35475 0.35491 0.35612 Eigenvalues --- 0.35698 0.35962 0.36020 0.36363 0.36845 Eigenvalues --- 0.39760 0.40372 0.40970 0.41816 0.42336 Eigenvalues --- 0.42871 0.44200 0.45367 0.45722 0.46549 Eigenvalues --- 0.46741 0.46817 0.47503 0.47540 0.47952 Eigenvalues --- 0.48044 0.48366 0.49101 0.50744 0.51458 Eigenvalues --- 0.52354 0.53690 0.54133 0.56083 0.59266 Eigenvalues --- 0.63544 0.67553 1.25970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.79938346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85400760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.765838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817318 2.790000 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428166 4.480961 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125979 10.941474 5.938237 7 7 0 2.680519 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972101 10 6 0 3.039770 11.828151 5.583330 11 6 0 1.458938 12.232365 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277681 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362684 10.063655 22 6 0 0.820002 5.786792 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325435 5.920788 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885205 6.083317 33 1 0 0.800421 12.633035 3.523717 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020706 6.776027 10.485695 38 1 0 0.630804 5.739475 11.979769 39 1 0 3.190808 4.948462 8.607671 40 1 0 1.513917 5.969647 7.105314 41 1 0 1.961097 8.671640 2.422041 42 1 0 0.462828 10.805709 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371623 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883777 5.610028 2.852690 0.000000 6 N 5.939288 5.185769 6.194630 3.086517 1.350509 7 N 7.633138 5.325283 5.678064 4.516449 2.192197 8 N 2.556046 5.270918 7.405864 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010799 10.179478 10 C 7.219428 5.844016 6.182429 4.074442 2.083233 11 C 6.595990 4.017814 5.281637 3.827846 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976862 5.927839 18 C 2.543211 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582905 12.241450 7.976193 9.179787 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734583 10.828701 6.071180 7.054585 22 C 6.073791 9.959857 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203591 6.762862 8.012619 24 C 6.297183 9.316314 9.898063 5.606437 7.152803 25 C 4.981852 7.997008 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007338 6.918983 6.822181 4.796761 3.125431 33 H 6.776551 3.411447 5.104300 4.321750 2.136015 34 H 4.098935 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605827 6.040634 6.851351 37 H 4.423415 8.746483 11.360317 6.573825 7.304392 38 H 6.770045 10.822214 12.672825 7.979120 8.813144 39 H 7.122443 9.754992 9.734839 5.794629 7.480911 40 H 4.926433 7.376979 7.951924 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150522 2.316472 6.159689 3.361969 2.072170 45 H 3.497463 3.846188 6.772742 2.721005 2.044631 46 H 4.208446 4.651658 5.471225 2.630917 5.190208 47 H 3.463484 4.388795 6.572839 3.945900 5.962666 48 H 4.611361 3.467376 4.882057 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195197 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435018 3.603345 3.376481 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261959 10.414766 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281667 9.533459 4.877861 3.510316 8.356357 23 C 7.207971 9.424021 5.089848 2.592209 8.192290 24 C 6.386211 8.563559 4.252124 3.510804 7.374331 25 C 5.553135 7.755988 2.871228 4.833460 6.673564 26 C 4.022951 4.382452 4.426895 11.345025 4.658967 27 C 4.396857 4.502872 5.181689 11.508515 4.787255 28 C 5.482419 5.080284 6.531169 12.821386 5.634386 29 C 6.175039 5.529955 7.207921 13.914756 6.305153 30 C 5.915514 5.427864 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262998 5.058655 1.906682 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350807 7.717456 8.208696 37 H 6.923290 9.125801 4.073572 5.635902 8.126783 38 H 8.111501 10.342264 5.835941 3.493278 9.153662 39 H 6.646498 8.714842 4.891956 3.494492 7.516620 40 H 5.143516 7.243521 2.525530 5.647320 6.242334 41 H 4.188432 4.577606 4.923453 10.698692 4.595742 42 H 7.122886 6.256772 8.280926 14.915691 7.130760 43 H 6.712478 6.093368 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085791 10.978685 4.118102 45 H 2.525562 4.187328 2.767146 9.223508 3.752843 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086542 6.954890 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395017 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369047 5.282674 4.933505 5.478243 21 C 8.387369 6.411946 6.528226 6.146273 6.769012 22 C 9.269605 7.492038 7.594788 7.344567 7.885155 23 C 9.276112 7.683370 7.628821 7.543309 7.934235 24 C 8.393915 6.839673 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588086 2.534632 3.622767 3.664267 28 C 4.416884 4.729876 3.809715 4.770086 4.655180 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626131 6.565042 6.820629 6.312882 7.046718 38 H 10.104657 8.352791 8.556338 8.275264 8.863509 39 H 8.646900 7.296815 6.938832 7.074679 7.214809 40 H 6.870052 5.155183 4.626926 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176490 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788686 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236015 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075128 8.929944 7.175038 33 H 5.731468 7.623102 7.225669 11.307617 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885170 6.130637 45 H 2.556776 3.927374 3.540337 8.132686 4.485850 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030880 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052383 28 C 10.081130 10.988223 10.717046 9.472513 8.413211 29 C 10.846604 11.853376 11.708249 10.518012 9.377273 30 C 10.332291 11.439229 11.457123 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884820 32 H 7.951004 8.403067 8.135501 7.371894 6.861242 33 H 9.105936 10.073236 10.138286 9.240075 8.181399 34 H 5.102821 5.998502 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095143 8.253876 8.567167 7.791000 6.554633 45 H 5.426217 6.526794 6.825639 6.107238 4.917449 46 H 6.440600 7.428207 7.307459 6.150578 4.919996 47 H 6.779498 7.936322 8.091871 7.127216 5.814841 48 H 7.831908 8.934950 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434930 7.196470 7.206199 33 H 3.175250 3.709729 4.123626 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340670 9.143703 10.514336 11.166397 10.527592 38 H 10.055520 10.629022 12.014599 12.850493 12.390237 39 H 8.144235 8.173380 9.454824 10.592490 10.577927 40 H 5.893130 6.116822 7.454638 8.467369 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324182 3.653381 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544100 5.215459 5.207898 37 H 9.150529 8.406407 9.278479 5.631177 6.818200 38 H 11.044687 9.158233 10.911221 7.021990 8.942649 39 H 9.440828 7.425742 9.519097 5.018926 8.084033 40 H 7.126594 6.496678 7.598530 2.751788 5.630509 41 H 3.369662 5.280070 4.272412 3.172680 4.523885 42 H 3.390750 7.977529 4.877961 6.933499 6.066762 43 H 2.136516 7.994228 4.119914 6.556854 4.579256 44 H 2.813416 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023074 46 H 4.246819 7.427318 6.271317 2.645510 3.063039 47 H 4.425964 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749818 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323678 5.425291 42 H 11.096166 12.249442 13.921826 11.567021 9.485178 43 H 9.734942 11.177527 13.144236 11.543290 9.235503 44 H 6.030368 7.107136 9.061147 8.306126 6.113393 45 H 4.832733 5.528894 7.345073 6.678412 4.606675 46 H 5.806957 6.876195 8.453104 6.377289 4.041496 47 H 5.372178 6.964975 8.864997 7.545907 5.158568 48 H 6.702978 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766650 4.410676 47 H 4.896078 6.869822 5.981176 4.904675 4.824806 48 H 3.557382 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610340264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000028 -0.000008 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000761 0.000000322 2 9 0.000000304 0.000001114 0.000000678 3 9 -0.000000489 0.000000326 -0.000000148 4 8 -0.000000146 -0.000000032 -0.000000276 5 7 0.000000780 -0.000000010 0.000000207 6 7 0.000000913 -0.000000667 0.000000293 7 7 0.000000871 -0.000000524 0.000000205 8 7 -0.000000334 0.000000113 -0.000000067 9 7 -0.000000443 -0.000002061 -0.000001199 10 6 0.000000920 -0.000000953 0.000000294 11 6 0.000000956 -0.000000047 0.000000522 12 6 0.000000517 0.000000030 0.000000349 13 6 0.000000117 0.000000457 0.000000148 14 6 -0.000000206 0.000000604 0.000000219 15 6 -0.000000645 0.000000803 0.000000003 16 6 -0.000000017 0.000000462 0.000000079 17 6 0.000000024 0.000000345 0.000000074 18 6 -0.000000104 -0.000000119 0.000000016 19 6 -0.000000308 -0.000001762 -0.000000943 20 6 -0.000000198 -0.000000452 -0.000000283 21 6 -0.000000005 -0.000000626 -0.000000377 22 6 0.000000027 -0.000001065 -0.000000572 23 6 -0.000000408 -0.000001254 -0.000000760 24 6 -0.000000528 -0.000001141 -0.000000789 25 6 -0.000000368 -0.000000777 -0.000000501 26 6 0.000000004 0.000000508 0.000000241 27 6 -0.000000213 0.000000333 -0.000000014 28 6 -0.000000302 0.000000483 0.000000145 29 6 -0.000000118 0.000000910 0.000000294 30 6 0.000000080 0.000001100 0.000000499 31 6 0.000000088 0.000000940 0.000000504 32 1 0.000001081 -0.000001152 0.000000076 33 1 0.000000983 0.000000165 0.000000669 34 1 -0.000000230 -0.000000175 -0.000000022 35 1 -0.000000049 0.000000988 0.000000403 36 1 0.000000066 0.000000292 0.000000192 37 1 0.000000139 -0.000000409 -0.000000107 38 1 0.000000054 -0.000001162 -0.000000500 39 1 -0.000000635 -0.000001367 -0.000000951 40 1 -0.000000544 -0.000000628 -0.000000593 41 1 -0.000000364 0.000000045 -0.000000197 42 1 -0.000000178 0.000001025 0.000000367 43 1 0.000000179 0.000001401 0.000000740 44 1 0.000000660 0.000000483 0.000000545 45 1 0.000000541 0.000000081 0.000000391 46 1 -0.000000845 0.000000557 -0.000000236 47 1 -0.000000837 0.000001049 0.000000007 48 1 -0.000000723 0.000001010 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000040 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= -5.28D-11 DEPred=-1.77D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00263 0.00304 0.00400 0.00491 Eigenvalues --- 0.00802 0.00946 0.01211 0.01430 0.01628 Eigenvalues --- 0.01798 0.01924 0.02045 0.02069 0.02083 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02244 0.02253 0.02267 0.02302 0.02400 Eigenvalues --- 0.02486 0.02510 0.03126 0.04638 0.04651 Eigenvalues --- 0.04912 0.05117 0.05446 0.05540 0.05583 Eigenvalues --- 0.05746 0.06021 0.06640 0.06729 0.07139 Eigenvalues --- 0.07421 0.08543 0.08573 0.09872 0.12617 Eigenvalues --- 0.15026 0.15587 0.15817 0.15884 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16020 0.16105 0.16184 0.16871 0.18464 Eigenvalues --- 0.18938 0.19315 0.20800 0.22014 0.22146 Eigenvalues --- 0.22382 0.22961 0.23094 0.23366 0.23868 Eigenvalues --- 0.23990 0.24615 0.24765 0.24866 0.24973 Eigenvalues --- 0.25087 0.25130 0.25818 0.26143 0.26677 Eigenvalues --- 0.27446 0.29368 0.29435 0.29554 0.31161 Eigenvalues --- 0.32475 0.33468 0.34445 0.34484 0.34523 Eigenvalues --- 0.34590 0.34691 0.34820 0.35312 0.35354 Eigenvalues --- 0.35414 0.35447 0.35475 0.35492 0.35619 Eigenvalues --- 0.35700 0.35961 0.36013 0.36372 0.36847 Eigenvalues --- 0.39768 0.40387 0.40975 0.41815 0.42341 Eigenvalues --- 0.42886 0.44220 0.45366 0.45804 0.46542 Eigenvalues --- 0.46758 0.46818 0.47497 0.47540 0.47952 Eigenvalues --- 0.48055 0.48353 0.49129 0.50763 0.51513 Eigenvalues --- 0.52393 0.53702 0.54136 0.56071 0.59282 Eigenvalues --- 0.63532 0.67584 1.25997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.47103782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81293889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 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0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.740143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699425 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428164 4.480961 5 7 0 1.110811 11.214839 5.090537 6 7 0 2.125983 10.941475 5.938223 7 7 0 2.680493 12.652122 4.565142 8 7 0 -0.489386 7.380082 6.492348 9 7 0 3.766335 4.199551 11.972101 10 6 0 3.039762 11.828165 5.583319 11 6 0 1.458913 12.232383 4.281684 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352559 8.344643 4.379812 15 6 0 -1.369925 7.119545 3.456022 16 6 0 -1.475388 7.895770 5.810365 17 6 0 -2.183655 7.277685 8.054405 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981155 4.681600 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362719 10.063659 22 6 0 0.820017 5.786824 10.912812 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265856 5.345444 9.012164 25 6 0 1.325417 5.920748 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044274 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100026 32 1 0 3.997562 11.885222 6.083296 33 1 0 0.800385 12.633058 3.523740 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070068 8.960988 37 1 0 -1.020673 6.776094 10.485701 38 1 0 0.630832 5.739537 11.979778 39 1 0 3.190773 4.948387 8.607664 40 1 0 1.513886 5.969579 7.105306 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565313 11.471706 0.356970 44 1 0 -0.941795 11.087779 4.836464 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490343 6.497007 3.635663 47 1 0 -2.265409 6.519777 3.637631 48 1 0 -1.371612 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939290 5.185764 6.194609 3.086514 1.350509 7 N 7.633130 5.325272 5.678068 4.516464 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385324 9 N 9.349188 12.699403 13.140767 9.010801 10.179489 10 C 7.219427 5.844007 6.182413 4.074447 2.083232 11 C 6.595977 4.017805 5.281650 3.827863 1.345665 12 C 4.088686 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976861 5.927833 18 C 2.543211 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241455 7.976195 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734569 10.828693 6.071168 7.054562 22 C 6.073791 9.959846 11.624008 6.958085 7.965349 23 C 6.764638 10.225719 11.203594 6.762864 8.012628 24 C 6.297181 9.316323 9.898078 5.606451 7.152837 25 C 4.981851 7.997018 8.961798 4.468597 6.129281 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682267 32 H 8.007341 6.918973 6.822157 4.796763 3.125431 33 H 6.776532 3.411437 5.104334 4.321771 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423417 8.746458 11.360299 6.573804 7.304346 38 H 6.770046 10.822196 12.672812 7.979105 8.813113 39 H 7.122441 9.755010 9.734863 5.794652 7.480965 40 H 4.926429 7.376999 7.951950 3.621716 5.633340 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150506 2.316473 6.159691 3.361969 2.072169 45 H 3.497456 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651660 5.471231 2.630915 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446446 0.000000 9 N 9.195215 11.291061 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976984 0.000000 11 C 2.203530 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376479 10.049092 3.473956 13 C 3.297845 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039418 8.044842 2.306741 7.760518 7.355082 18 C 5.253646 7.379262 1.378673 6.862442 6.561260 19 C 8.261976 10.414792 6.486625 1.163221 9.128228 20 C 5.644379 7.883939 2.462906 5.393102 6.870769 21 C 6.556411 8.807977 3.732663 4.832395 7.737526 22 C 7.281655 9.533446 4.877859 3.510316 8.356348 23 C 7.207986 9.424043 5.089848 2.592209 8.192313 24 C 6.386254 8.563613 4.252126 3.510803 7.374386 25 C 5.553179 7.756039 2.871232 4.833460 6.673617 26 C 4.022939 4.382452 4.426895 11.345027 4.658959 27 C 4.396840 4.502876 5.181691 11.508518 4.787244 28 C 5.482400 5.080285 6.531171 12.821390 5.634370 29 C 6.175022 5.529950 7.207921 13.914759 6.305136 30 C 5.915501 5.427854 6.690447 13.789894 6.207706 31 C 4.908434 4.873106 5.365948 12.571722 5.433828 32 H 2.101074 2.151185 6.371524 9.685093 1.081949 33 H 3.232397 2.149346 6.170081 12.300232 3.147146 34 H 3.262999 5.058670 1.906682 8.163001 4.411186 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909621 8.932966 3.350806 7.717452 8.208697 37 H 6.923251 9.125752 4.073565 5.635903 8.126740 38 H 8.111475 10.342232 5.835937 3.493278 9.153635 39 H 6.646563 8.714924 4.891960 3.494491 7.516702 40 H 5.143588 7.243603 2.525537 5.647320 6.242417 41 H 4.188415 4.577616 4.923456 10.698696 4.595733 42 H 7.122868 6.256766 8.280927 14.915694 7.130742 43 H 6.712466 6.093355 7.452642 14.704489 6.974848 44 H 3.262904 3.954966 4.085786 10.978684 4.118101 45 H 2.525567 4.187327 2.767144 9.223506 3.752846 46 H 5.648030 6.985956 2.990062 9.638144 6.684029 47 H 6.642926 7.932710 3.470416 10.546505 7.753033 48 H 6.086536 6.954894 4.179174 11.326853 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395034 8.971958 8.927802 8.919857 9.263325 20 C 7.400801 5.369042 5.282673 4.933504 5.478243 21 C 8.387345 6.411921 6.528213 6.146269 6.769015 22 C 9.269588 7.492018 7.594778 7.344564 7.885157 23 C 9.276126 7.683369 7.628821 7.543308 7.934232 24 C 8.393957 6.839691 6.597736 6.599000 6.872921 25 C 7.415398 5.641222 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655184 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470061 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626080 6.564999 6.820606 6.312874 7.046724 38 H 10.104624 8.352761 8.556321 8.275259 8.863513 39 H 8.646967 7.296847 6.938853 7.074684 7.214798 40 H 6.870122 5.155223 4.626954 4.613649 4.791248 41 H 4.048370 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579276 8.992575 8.553282 12.906814 9.546381 30 C 5.875478 8.224540 7.967913 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957520 7.075142 8.929978 7.175057 33 H 5.731465 7.623086 7.225664 11.307631 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521881 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139473 5.008731 9.885167 6.130629 45 H 2.556775 3.927364 3.540330 8.132683 4.485843 46 H 2.766980 4.796045 4.187496 8.573706 5.083854 47 H 2.690401 4.482075 4.395359 9.435928 5.582072 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030880 7.922153 6.712040 27 C 8.697874 9.605009 9.358670 8.136343 7.052398 28 C 10.081120 10.988215 10.717048 9.472526 8.413225 29 C 10.846593 11.853367 11.708250 10.518024 9.377286 30 C 10.332279 11.439219 11.457123 10.361450 9.131461 31 C 8.978957 10.109912 10.189647 9.146668 7.884832 32 H 7.950993 8.403063 8.135531 7.371958 6.861302 33 H 9.105909 10.073215 10.138296 9.240114 8.181436 34 H 5.102811 5.998493 5.846030 4.729612 3.535347 35 H 6.804427 8.074363 8.403164 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388245 6.405628 42 H 11.923650 12.919315 12.745115 11.534177 10.415440 43 H 11.065161 12.224299 12.324940 11.274809 10.012101 44 H 7.095115 8.253854 8.567163 7.791014 6.554648 45 H 5.426189 6.526771 6.825635 6.107254 4.917468 46 H 6.440604 7.428210 7.307455 6.150568 4.919986 47 H 6.779508 7.936329 8.091867 7.127202 5.814827 48 H 7.831910 8.934950 8.934950 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434908 7.196448 7.206181 33 H 3.175268 3.709757 4.123655 4.110906 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340647 9.143683 10.514316 11.166376 10.527569 38 H 10.055504 10.629008 12.014585 12.850478 12.390221 39 H 8.144257 8.173403 9.454847 10.592513 10.577948 40 H 5.893156 6.116850 7.454664 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324185 3.653386 4.731831 5.436316 5.219644 47 H 4.007286 4.726376 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992261 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762346 8.544081 5.215458 5.207899 37 H 9.150505 8.406369 9.278425 5.631158 6.818191 38 H 11.044670 9.158210 10.911184 7.021977 8.942643 39 H 9.440848 7.425834 9.519159 5.018947 8.084039 40 H 7.126617 6.496767 7.598595 2.751822 5.630516 41 H 3.369662 5.280055 4.272444 3.172681 4.523885 42 H 3.390750 7.977505 4.877982 6.933499 6.066761 43 H 2.136516 7.994210 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556161 45 H 4.109557 4.603396 3.784963 2.558643 3.023078 46 H 4.246822 7.427318 6.271333 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062083 7.887292 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803788 10.085493 7.323704 5.425322 42 H 11.096165 12.249421 13.921811 11.567043 9.485201 43 H 9.734938 11.177504 13.144219 11.543309 9.235524 44 H 6.030353 7.107090 9.061114 8.306154 6.113427 45 H 4.832723 5.528848 7.345040 6.678441 4.606714 46 H 5.806962 6.876202 8.453109 6.377274 4.041477 47 H 5.372186 6.964993 8.865010 7.545887 5.158542 48 H 6.702983 8.111891 9.923970 8.087152 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410675 47 H 4.896081 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608406734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000021 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2643 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2723 2658. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000063 0.000000728 0.000000402 2 9 0.000000336 0.000001119 0.000000681 3 9 -0.000000465 0.000000302 -0.000000138 4 8 -0.000000114 -0.000000084 -0.000000113 5 7 0.000000628 -0.000000310 0.000000433 6 7 0.000000721 -0.000000520 0.000000133 7 7 0.000001277 -0.000000576 0.000000484 8 7 -0.000000131 0.000000064 -0.000000163 9 7 -0.000000418 -0.000002073 -0.000001177 10 6 0.000000983 -0.000000703 0.000000091 11 6 0.000000936 -0.000000167 0.000000486 12 6 0.000000538 0.000000239 0.000000355 13 6 -0.000000024 0.000000312 0.000000175 14 6 -0.000000198 0.000000650 0.000000178 15 6 -0.000000691 0.000000864 0.000000001 16 6 -0.000000192 0.000000471 0.000000161 17 6 -0.000000095 0.000000317 0.000000119 18 6 -0.000000160 -0.000000004 -0.000000077 19 6 -0.000000336 -0.000001734 -0.000000960 20 6 -0.000000169 -0.000000482 -0.000000348 21 6 -0.000000056 -0.000000637 -0.000000274 22 6 -0.000000142 -0.000001038 -0.000000495 23 6 -0.000000251 -0.000001339 -0.000000743 24 6 -0.000000431 -0.000001145 -0.000000789 25 6 -0.000000423 -0.000000700 -0.000000598 26 6 -0.000000043 0.000000530 0.000000213 27 6 -0.000000228 0.000000314 0.000000023 28 6 -0.000000316 0.000000545 0.000000038 29 6 -0.000000122 0.000000883 0.000000338 30 6 0.000000070 0.000001088 0.000000565 31 6 0.000000091 0.000000924 0.000000448 32 1 0.000001025 -0.000001181 0.000000062 33 1 0.000000903 0.000000215 0.000000569 34 1 -0.000000162 -0.000000151 -0.000000158 35 1 -0.000000029 0.000000962 0.000000412 36 1 0.000000024 0.000000322 0.000000138 37 1 0.000000159 -0.000000463 -0.000000110 38 1 0.000000034 -0.000001174 -0.000000493 39 1 -0.000000617 -0.000001344 -0.000000973 40 1 -0.000000514 -0.000000610 -0.000000569 41 1 -0.000000353 0.000000020 -0.000000176 42 1 -0.000000181 0.000001030 0.000000363 43 1 0.000000194 0.000001398 0.000000736 44 1 0.000000665 0.000000482 0.000000617 45 1 0.000000558 0.000000054 0.000000322 46 1 -0.000000816 0.000000539 -0.000000222 47 1 -0.000000814 0.000001061 0.000000005 48 1 -0.000000718 0.000001000 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000616 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 0.000000031 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= 3.18D-12 DEPred=-9.74D-12 R=-3.27D-01 Trust test=-3.27D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00254 0.00307 0.00400 0.00509 Eigenvalues --- 0.00798 0.00943 0.01201 0.01434 0.01627 Eigenvalues --- 0.01798 0.01923 0.02044 0.02069 0.02084 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02244 0.02253 0.02267 0.02302 0.02398 Eigenvalues --- 0.02486 0.02509 0.03124 0.04637 0.04649 Eigenvalues --- 0.04893 0.05114 0.05453 0.05540 0.05582 Eigenvalues --- 0.05766 0.06010 0.06622 0.06729 0.07143 Eigenvalues --- 0.07423 0.08541 0.08575 0.09867 0.12617 Eigenvalues --- 0.15019 0.15580 0.15811 0.15885 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16020 0.16105 0.16187 0.16877 0.18429 Eigenvalues --- 0.18914 0.19325 0.20760 0.22009 0.22107 Eigenvalues --- 0.22355 0.22961 0.23065 0.23375 0.23873 Eigenvalues --- 0.23988 0.24619 0.24764 0.24864 0.24974 Eigenvalues --- 0.25085 0.25132 0.25820 0.26144 0.26679 Eigenvalues --- 0.27440 0.29382 0.29437 0.29558 0.31166 Eigenvalues --- 0.32470 0.33475 0.34435 0.34477 0.34521 Eigenvalues --- 0.34580 0.34691 0.34819 0.35309 0.35349 Eigenvalues --- 0.35414 0.35446 0.35475 0.35491 0.35615 Eigenvalues --- 0.35698 0.35963 0.36027 0.36371 0.36852 Eigenvalues --- 0.39763 0.40382 0.40981 0.41822 0.42338 Eigenvalues --- 0.42875 0.44215 0.45367 0.45737 0.46540 Eigenvalues --- 0.46735 0.46817 0.47503 0.47531 0.47952 Eigenvalues --- 0.48050 0.48368 0.49103 0.50763 0.51466 Eigenvalues --- 0.52364 0.53697 0.54129 0.56082 0.59262 Eigenvalues --- 0.63565 0.67567 1.25990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.79677315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83870910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.271229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041143 4 8 0 1.083763 8.428165 4.480961 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941474 5.938236 7 7 0 2.680517 12.652099 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972101 10 6 0 3.039770 11.828151 5.583329 11 6 0 1.458936 12.232367 4.281675 12 6 0 -0.109653 10.439078 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352563 8.344649 4.379814 15 6 0 -1.369934 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183658 7.277681 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063656 22 6 0 0.820003 5.786794 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265875 5.345486 9.012168 25 6 0 1.325434 5.920786 8.171878 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885206 6.083314 33 1 0 0.800419 12.633037 3.523719 34 1 0 0.898002 7.980131 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020704 6.776030 10.485695 38 1 0 0.630805 5.739479 11.979770 39 1 0 3.190806 4.948458 8.607671 40 1 0 1.513915 5.969643 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490352 6.497011 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371623 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185769 6.194628 3.086517 1.350509 7 N 7.633138 5.325282 5.678064 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010798 10.179478 10 C 7.219428 5.844015 6.182427 4.074443 2.083233 11 C 6.595989 4.017813 5.281638 3.827848 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346602 9.525982 4.976862 5.927838 18 C 2.543211 6.359077 8.775227 4.071884 5.348033 19 C 8.188817 11.582905 12.241450 7.976193 9.179788 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012619 24 C 6.297183 9.316314 9.898064 5.606438 7.152804 25 C 4.981852 7.997008 8.961784 4.468582 6.129248 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800009 4.714667 31 C 5.611595 1.354404 4.068872 3.688157 3.682271 32 H 8.007339 6.918982 6.822179 4.796761 3.125431 33 H 6.776550 3.411446 5.104303 4.321752 2.136015 34 H 4.098936 4.781198 5.739750 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423416 8.746482 11.360316 6.573824 7.304390 38 H 6.770045 10.822213 12.672824 7.979119 8.813142 39 H 7.122443 9.754993 9.734840 5.794630 7.480913 40 H 4.926433 7.376979 7.951925 3.621684 5.633281 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651658 5.471226 2.630916 5.190209 47 H 3.463484 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882058 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446437 0.000000 9 N 9.195198 11.291034 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976957 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760519 7.355080 18 C 5.253640 7.379257 1.378673 6.862442 6.561253 19 C 8.261960 10.414768 6.486625 1.163221 9.128203 20 C 5.644370 7.883929 2.462906 5.393102 6.870756 21 C 6.556427 8.807997 3.732667 4.832395 7.737542 22 C 7.281667 9.533458 4.877861 3.510316 8.356357 23 C 7.207971 9.424022 5.089848 2.592209 8.192291 24 C 6.386213 8.563562 4.252124 3.510804 7.374334 25 C 5.553137 7.755990 2.871228 4.833460 6.673567 26 C 4.022950 4.382451 4.426895 11.345025 4.658966 27 C 4.396855 4.502872 5.181689 11.508514 4.787254 28 C 5.482417 5.080284 6.531169 12.821386 5.634384 29 C 6.175038 5.529955 7.207921 13.914756 6.305151 30 C 5.915513 5.427863 6.690447 13.789892 6.207719 31 C 4.908444 4.873113 5.365948 12.571721 5.433838 32 H 2.101074 2.151185 6.371511 9.685059 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262998 5.058656 1.906682 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350806 7.717455 8.208697 37 H 6.923289 9.125799 4.073571 5.635902 8.126781 38 H 8.111500 10.342263 5.835941 3.493278 9.153661 39 H 6.646501 8.714846 4.891956 3.494492 7.516624 40 H 5.143520 7.243526 2.525530 5.647320 6.242338 41 H 4.188431 4.577606 4.923454 10.698692 4.595740 42 H 7.122884 6.256771 8.280926 14.915691 7.130758 43 H 6.712477 6.093366 7.452643 14.704487 6.974862 44 H 3.262901 3.954970 4.085790 10.978685 4.118102 45 H 2.525562 4.187328 2.767146 9.223507 3.752844 46 H 5.648034 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546510 7.753032 48 H 6.086542 6.954890 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346644 19 C 10.395018 8.971958 8.927801 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276113 7.683369 7.628821 7.543309 7.934235 24 C 8.393917 6.839673 6.597725 6.598998 6.872929 25 C 7.415359 5.641203 5.342534 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588086 2.534632 3.622767 3.664267 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874270 5.925668 34 H 4.415384 2.666160 1.923663 2.470062 3.065416 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626128 6.565039 6.820628 6.312881 7.046718 38 H 10.104656 8.352789 8.556337 8.275263 8.863509 39 H 8.646903 7.296816 6.938832 7.074679 7.214808 40 H 6.870056 5.155184 4.626927 4.613643 4.791262 41 H 4.048354 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957513 7.075130 8.929946 7.175040 33 H 5.731467 7.623100 7.225668 11.307618 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139487 5.008740 9.885169 6.130636 45 H 2.556776 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482069 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077186 9.030879 7.922142 6.712027 27 C 8.697884 9.605016 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439228 11.457122 10.361439 9.131450 31 C 8.978969 10.109921 10.189647 9.146657 7.884821 32 H 7.951005 8.403068 8.135503 7.371898 6.861245 33 H 9.105935 10.073234 10.138287 9.240077 8.181401 34 H 5.102821 5.998501 5.846029 4.729601 3.535333 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923659 12.919323 12.745113 11.534164 10.415428 43 H 11.065173 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567167 7.791000 6.554634 45 H 5.426215 6.526792 6.825638 6.107239 4.917450 46 H 6.440601 7.428208 7.307459 6.150578 4.919996 47 H 6.779499 7.936323 8.091871 7.127215 5.814840 48 H 7.831909 8.934950 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175252 3.709731 4.123628 4.110887 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340668 9.143702 10.514335 11.166396 10.527591 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144236 8.173381 9.454825 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926268 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992246 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762340 8.544099 5.215459 5.207898 37 H 9.150528 8.406406 9.278476 5.631176 6.818199 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440829 7.425747 9.519100 5.018927 8.084033 40 H 7.126595 6.496683 7.598533 2.751789 5.630510 41 H 3.369662 5.280068 4.272415 3.172680 4.523885 42 H 3.390750 7.977527 4.877963 6.933499 6.066762 43 H 2.136516 7.994226 4.119914 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023074 46 H 4.246819 7.427318 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323679 5.425293 42 H 11.096166 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177526 13.144235 11.543291 9.235504 44 H 6.030367 7.107133 9.061145 8.306127 6.113395 45 H 4.832732 5.528892 7.345071 6.678413 4.606676 46 H 5.806957 6.876195 8.453104 6.377288 4.041495 47 H 5.372178 6.964976 8.864998 7.545906 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054171 4.766649 4.410676 47 H 4.896079 6.869822 5.981176 4.904674 4.824806 48 H 3.557383 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610187513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000763 0.000000330 2 9 0.000000307 0.000001113 0.000000683 3 9 -0.000000489 0.000000324 -0.000000141 4 8 -0.000000141 -0.000000039 -0.000000224 5 7 0.000000752 -0.000000036 0.000000217 6 7 0.000000903 -0.000000697 0.000000304 7 7 0.000000899 -0.000000577 0.000000300 8 7 -0.000000261 0.000000080 -0.000000037 9 7 -0.000000467 -0.000002045 -0.000001220 10 6 0.000000951 -0.000000854 0.000000209 11 6 0.000000966 -0.000000019 0.000000475 12 6 0.000000492 0.000000074 0.000000352 13 6 0.000000087 0.000000398 0.000000151 14 6 -0.000000194 0.000000626 0.000000209 15 6 -0.000000659 0.000000811 -0.000000003 16 6 -0.000000089 0.000000478 0.000000084 17 6 0.000000035 0.000000331 0.000000070 18 6 -0.000000109 -0.000000109 0.000000020 19 6 -0.000000087 -0.000001898 -0.000000741 20 6 -0.000000193 -0.000000458 -0.000000290 21 6 -0.000000030 -0.000000602 -0.000000433 22 6 -0.000000166 -0.000000982 -0.000000495 23 6 -0.000000453 -0.000001226 -0.000000829 24 6 -0.000000485 -0.000001135 -0.000000972 25 6 -0.000000449 -0.000000735 -0.000000524 26 6 -0.000000006 0.000000520 0.000000230 27 6 -0.000000213 0.000000332 -0.000000013 28 6 -0.000000298 0.000000495 0.000000124 29 6 -0.000000121 0.000000902 0.000000307 30 6 0.000000082 0.000001100 0.000000500 31 6 0.000000093 0.000000933 0.000000501 32 1 0.000001074 -0.000001170 0.000000084 33 1 0.000000968 0.000000165 0.000000669 34 1 -0.000000222 -0.000000163 -0.000000068 35 1 -0.000000046 0.000000981 0.000000403 36 1 0.000000061 0.000000303 0.000000176 37 1 0.000000166 -0.000000414 -0.000000103 38 1 0.000000074 -0.000001162 -0.000000467 39 1 -0.000000610 -0.000001395 -0.000000947 40 1 -0.000000538 -0.000000644 -0.000000574 41 1 -0.000000364 0.000000041 -0.000000194 42 1 -0.000000180 0.000001028 0.000000366 43 1 0.000000180 0.000001400 0.000000740 44 1 0.000000666 0.000000478 0.000000559 45 1 0.000000548 0.000000071 0.000000385 46 1 -0.000000836 0.000000551 -0.000000232 47 1 -0.000000831 0.000001054 0.000000008 48 1 -0.000000721 0.000001008 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000618 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 0.000000047 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= 3.27D-11 DEPred=-8.27D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00268 0.00303 0.00401 0.00483 Eigenvalues --- 0.00803 0.00948 0.01216 0.01430 0.01628 Eigenvalues --- 0.01798 0.01924 0.02045 0.02069 0.02084 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02254 0.02267 0.02302 0.02400 Eigenvalues --- 0.02486 0.02510 0.03128 0.04639 0.04650 Eigenvalues --- 0.04921 0.05117 0.05445 0.05540 0.05583 Eigenvalues --- 0.05736 0.06029 0.06651 0.06727 0.07140 Eigenvalues --- 0.07421 0.08541 0.08571 0.09878 0.12614 Eigenvalues --- 0.15018 0.15585 0.15824 0.15884 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16016 Eigenvalues --- 0.16019 0.16105 0.16186 0.16873 0.18485 Eigenvalues --- 0.18938 0.19314 0.20789 0.22015 0.22154 Eigenvalues --- 0.22397 0.22961 0.23099 0.23365 0.23870 Eigenvalues --- 0.23987 0.24614 0.24767 0.24864 0.24973 Eigenvalues --- 0.25086 0.25129 0.25817 0.26155 0.26662 Eigenvalues --- 0.27444 0.29373 0.29435 0.29555 0.31161 Eigenvalues --- 0.32480 0.33465 0.34445 0.34484 0.34523 Eigenvalues --- 0.34593 0.34691 0.34820 0.35315 0.35354 Eigenvalues --- 0.35415 0.35446 0.35476 0.35491 0.35621 Eigenvalues --- 0.35700 0.35962 0.36018 0.36375 0.36853 Eigenvalues --- 0.39774 0.40389 0.41071 0.41842 0.42337 Eigenvalues --- 0.42884 0.44231 0.45369 0.45729 0.46537 Eigenvalues --- 0.46755 0.46819 0.47496 0.47531 0.47949 Eigenvalues --- 0.48044 0.48362 0.49114 0.50758 0.51504 Eigenvalues --- 0.52411 0.53710 0.54133 0.56073 0.59272 Eigenvalues --- 0.63538 0.67585 1.26035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.12580914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81560582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -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 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.762357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979606 6.699424 2 9 0 -1.992927 10.817309 2.789999 3 9 0 2.391729 9.344675 -0.041137 4 8 0 1.083768 8.428164 4.480961 5 7 0 1.110807 11.214840 5.090537 6 7 0 2.125983 10.941477 5.938220 7 7 0 2.680484 12.652132 4.565145 8 7 0 -0.489386 7.380079 6.492347 9 7 0 3.766332 4.199544 11.972101 10 6 0 3.039758 11.828171 5.583317 11 6 0 1.458905 12.232390 4.281688 12 6 0 -0.109656 10.439071 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369921 7.119542 3.456021 16 6 0 -1.475386 7.895767 5.810363 17 6 0 -2.183654 7.277687 8.054405 18 6 0 -0.864063 7.030348 7.772208 19 6 0 2.981153 4.681594 11.262026 20 6 0 0.123594 6.433522 8.681911 21 6 0 -0.110588 6.362734 10.063661 22 6 0 0.820024 5.786838 10.912814 23 6 0 2.016294 5.273462 10.389818 24 6 0 2.265847 5.345425 9.012161 25 6 0 1.325409 5.920730 8.171870 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709077 0.659853 29 6 0 0.339654 10.492828 0.044275 30 6 0 -0.778886 10.860405 0.785719 31 6 0 -0.891557 10.436085 2.100026 32 1 0 3.997559 11.885230 6.083293 33 1 0 0.800373 12.633064 3.523747 34 1 0 0.898007 7.980127 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733846 7.070073 8.960989 37 1 0 -1.020658 6.776124 10.485703 38 1 0 0.630845 5.739563 11.979781 39 1 0 3.190758 4.948354 8.607659 40 1 0 1.513872 5.969549 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462838 10.805720 -0.986424 43 1 0 -1.565312 11.471705 0.356970 44 1 0 -0.941798 11.087776 4.836466 45 1 0 -0.251480 10.115228 6.146730 46 1 0 -0.490338 6.497005 3.635663 47 1 0 -2.265404 6.519773 3.637629 48 1 0 -1.371606 7.427549 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447147 3.883770 5.610023 2.852697 0.000000 6 N 5.939288 5.185762 6.194603 3.086513 1.350509 7 N 7.633125 5.325268 5.678070 4.516469 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385326 9 N 9.349188 12.699404 13.140768 9.010802 10.179495 10 C 7.219424 5.844004 6.182409 4.074449 2.083232 11 C 6.595971 4.017802 5.281654 3.827868 1.345665 12 C 4.088681 3.015326 5.833803 2.422630 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963711 5.059360 16 C 1.737195 4.233893 7.161981 2.932580 4.268816 17 C 1.714619 6.346595 9.525984 4.976860 5.927829 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188816 11.582906 12.241456 7.976196 9.179803 20 C 3.982842 7.642766 9.471579 4.748526 6.060822 21 C 4.699233 8.734563 10.828689 6.071163 7.054552 22 C 6.073791 9.959841 11.624005 6.958081 7.965342 23 C 6.764638 10.225719 11.203595 6.762864 8.012631 24 C 6.297180 9.316328 9.898083 5.606457 7.152852 25 C 4.981850 7.997023 8.961803 4.468604 6.129296 26 C 5.268033 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595434 4.078148 1.344877 4.036066 4.683520 29 C 7.844184 3.617350 2.352990 4.949820 5.155651 30 C 6.931964 2.343692 3.610253 4.800010 4.714660 31 C 5.611589 1.354404 4.068872 3.688157 3.682265 32 H 8.007339 6.918971 6.822151 4.796764 3.125431 33 H 6.776525 3.411434 5.104343 4.321777 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250555 35 H 2.845899 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851340 37 H 4.423418 8.746448 11.360291 6.573794 7.304326 38 H 6.770047 10.822189 12.672806 7.979098 8.813099 39 H 7.122440 9.755019 9.734873 5.794663 7.480989 40 H 4.926428 7.377008 7.951961 3.621731 5.633366 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597853 5.994216 6.125087 43 H 7.374413 2.555528 4.510091 5.769582 5.443735 44 H 4.150499 2.316474 6.159692 3.361969 2.072169 45 H 3.497451 3.846193 6.772740 2.721003 2.044632 46 H 4.208454 4.651661 5.471233 2.630915 5.190212 47 H 3.463497 4.388796 6.572844 3.945899 5.962667 48 H 4.611369 3.467380 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195223 11.291072 7.632473 0.000000 10 C 1.321805 1.358184 5.750367 9.976995 0.000000 11 C 2.203530 1.322417 5.676951 11.357521 2.087278 12 C 2.435019 3.603345 3.376480 10.049094 3.473956 13 C 3.297843 4.422842 2.970392 10.011490 4.295835 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945897 3.172144 10.364898 6.792779 16 C 4.718321 6.437766 1.305080 8.894082 5.991818 17 C 6.039417 8.044838 2.306741 7.760518 7.355080 18 C 5.253648 7.379262 1.378673 6.862442 6.561263 19 C 8.261983 10.414802 6.486625 1.163221 9.128239 20 C 5.644383 7.883942 2.462906 5.393102 6.870774 21 C 6.556402 8.807967 3.732662 4.832395 7.737517 22 C 7.281649 9.533439 4.877858 3.510317 8.356342 23 C 7.207992 9.424050 5.089847 2.592210 8.192322 24 C 6.386273 8.563635 4.252127 3.510804 7.374409 25 C 5.553199 7.756060 2.871233 4.833460 6.673639 26 C 4.022936 4.382453 4.426896 11.345028 4.658957 27 C 4.396835 4.502879 5.181691 11.508519 4.787242 28 C 5.482395 5.080286 6.531171 12.821391 5.634367 29 C 6.175017 5.529949 7.207922 13.914760 6.305132 30 C 5.915497 5.427852 6.690447 13.789896 6.207702 31 C 4.908431 4.873104 5.365948 12.571723 5.433825 32 H 2.101074 2.151185 6.371529 9.685107 1.081949 33 H 3.232397 2.149346 6.170083 12.300238 3.147146 34 H 3.263001 5.058676 1.906683 8.163002 4.411190 35 H 5.086797 6.131013 3.322074 10.947748 6.144431 36 H 6.909620 8.932961 3.350806 7.717451 8.208695 37 H 6.923231 9.125729 4.073562 5.635904 8.126719 38 H 8.111462 10.342217 5.835936 3.493279 9.153620 39 H 6.646592 8.714958 4.891961 3.494491 7.516737 40 H 5.143620 7.243638 2.525539 5.647321 6.242453 41 H 4.188411 4.577621 4.923457 10.698697 4.595732 42 H 7.122862 6.256764 8.280927 14.915696 7.130737 43 H 6.712463 6.093351 7.452642 14.704490 6.974844 44 H 3.262904 3.954965 4.085785 10.978685 4.118101 45 H 2.525568 4.187327 2.767145 9.223507 3.752847 46 H 5.648030 6.985960 2.990060 9.638141 6.684031 47 H 6.642926 7.932711 3.470415 10.546503 7.753034 48 H 6.086534 6.954896 4.179173 11.326850 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915579 4.672505 18 C 6.681403 4.387818 4.270030 3.670742 4.346644 19 C 10.395041 8.971960 8.927803 8.919857 9.263323 20 C 7.400802 5.369041 5.282673 4.933504 5.478242 21 C 8.387334 6.411911 6.528207 6.146267 6.769017 22 C 9.269581 7.492011 7.594773 7.344562 7.885158 23 C 9.276131 7.683370 7.628822 7.543307 7.934230 24 C 8.393975 6.839700 6.597741 6.599001 6.872917 25 C 7.415415 5.641232 5.342553 5.237038 5.562480 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752901 3.588085 2.534632 3.622768 3.664271 28 C 4.416897 4.729875 3.809715 4.770088 4.655185 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601942 4.874273 5.925681 34 H 4.415402 2.666160 1.923663 2.470061 3.065412 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131699 5.747475 5.876953 4.951735 5.671632 37 H 8.626058 6.564981 6.820595 6.312870 7.046727 38 H 10.104609 8.352749 8.556315 8.275257 8.863515 39 H 8.646995 7.296862 6.938862 7.074686 7.214792 40 H 6.870152 5.155242 4.626966 4.613651 4.791241 41 H 4.048376 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012778 5.081097 4.701141 5.099710 5.346365 44 H 2.716853 1.091089 2.189667 2.811059 4.223245 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170469 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519085 7.365226 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906816 9.546381 30 C 5.875478 8.224539 7.967912 12.730617 9.097341 31 C 4.534388 6.862916 6.616150 11.491488 7.769958 32 H 6.778158 7.957519 7.075145 8.929990 7.175063 33 H 5.731464 7.623080 7.225663 11.307637 8.093146 34 H 2.422941 4.172673 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741411 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648070 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752246 6.897215 42 H 7.643353 10.059200 9.629523 13.923769 10.616397 43 H 6.521880 8.787642 8.671975 13.627040 9.876251 44 H 3.379662 5.139466 5.008727 9.885168 6.130627 45 H 2.556774 3.927359 3.540327 8.132684 4.485842 46 H 2.766980 4.796047 4.187496 8.573703 5.083852 47 H 2.690402 4.482078 4.395359 9.435926 5.582072 48 H 3.436364 5.706834 5.403154 10.241442 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036263 9.077172 9.030881 7.922158 6.712046 27 C 8.697869 9.605005 9.358671 8.136349 7.052404 28 C 10.081116 10.988211 10.717049 9.472532 8.413231 29 C 10.846588 11.853363 11.708251 10.518029 9.377291 30 C 10.332274 11.439215 11.457124 10.361455 9.131466 31 C 8.978952 10.109907 10.189648 9.146673 7.884837 32 H 7.950985 8.403058 8.135542 7.371984 6.861326 33 H 9.105898 10.073207 10.138301 9.240129 8.181451 34 H 5.102806 5.998490 5.846030 4.729618 3.535354 35 H 6.804426 8.074362 8.403164 7.546263 6.171286 36 H 2.932183 4.252800 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039765 8.662339 7.388251 6.405635 42 H 11.923645 12.919311 12.745115 11.534182 10.415445 43 H 11.065155 12.224295 12.324941 11.274814 10.012106 44 H 7.095104 8.253845 8.567163 7.791021 6.554656 45 H 5.426178 6.526762 6.825635 6.107262 4.917477 46 H 6.440605 7.428210 7.307453 6.150562 4.919980 47 H 6.779512 7.936332 8.091865 7.127196 5.814820 48 H 7.831910 8.934950 8.934948 7.822157 6.539944 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434902 7.196442 7.206176 33 H 3.175272 3.709766 4.123663 4.110912 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220820 37 H 8.340637 9.143674 10.514308 11.166367 10.527559 38 H 10.055497 10.629001 12.014579 12.850471 12.390214 39 H 8.144266 8.173413 9.454857 10.592522 10.577957 40 H 5.893168 6.116861 7.454675 8.467403 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726376 5.636930 5.956818 5.402242 48 H 2.666389 3.192214 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470694 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042237 4.992267 0.000000 35 H 2.835494 7.123684 4.774896 3.474304 0.000000 36 H 7.861099 8.762345 8.544073 5.215457 5.207899 37 H 9.150495 8.406348 9.278402 5.631150 6.818187 38 H 11.044663 9.158196 10.911169 7.021971 8.942641 39 H 9.440856 7.425874 9.519185 5.018956 8.084042 40 H 7.126627 6.496805 7.598621 2.751837 5.630519 41 H 3.369662 5.280053 4.272453 3.172681 4.523885 42 H 3.390750 7.977498 4.877987 6.933499 6.066760 43 H 2.136516 7.994205 4.119915 6.556854 4.579254 44 H 2.813419 5.156331 2.673258 3.645019 2.556160 45 H 4.109557 4.603397 3.784962 2.558643 3.023080 46 H 4.246824 7.427319 6.271339 2.645505 3.063039 47 H 4.425966 8.601982 6.839904 3.873589 2.512080 48 H 3.062084 7.887291 5.749835 3.741398 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312180 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803779 10.085487 7.323714 5.425334 42 H 11.096164 12.249412 13.921804 11.567052 9.485211 43 H 9.734936 11.177494 13.144212 11.543318 9.235533 44 H 6.030346 7.107071 9.061101 8.306167 6.113442 45 H 4.832718 5.528828 7.345027 6.678455 4.606732 46 H 5.806964 6.876205 8.453110 6.377266 4.041467 47 H 5.372190 6.965000 8.865015 7.545877 5.158529 48 H 6.702985 8.111893 9.923971 8.087147 5.702619 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390403 6.054176 4.766647 4.410674 47 H 4.896082 6.869826 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538494 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607466596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000027 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3511 3364. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000054 0.000000720 0.000000428 2 9 0.000000366 0.000001104 0.000000664 3 9 -0.000000438 0.000000291 -0.000000158 4 8 -0.000000109 -0.000000089 -0.000000157 5 7 0.000000727 -0.000000268 0.000000474 6 7 0.000000636 -0.000000489 0.000000101 7 7 0.000001315 -0.000000499 0.000000372 8 7 -0.000000158 0.000000076 -0.000000165 9 7 -0.000000403 -0.000002090 -0.000001164 10 6 0.000000939 -0.000000808 0.000000163 11 6 0.000000805 -0.000000263 0.000000523 12 6 0.000000626 0.000000245 0.000000326 13 6 -0.000000018 0.000000377 0.000000178 14 6 -0.000000203 0.000000580 0.000000162 15 6 -0.000000700 0.000000887 0.000000007 16 6 -0.000000178 0.000000470 0.000000196 17 6 -0.000000086 0.000000347 0.000000088 18 6 -0.000000136 -0.000000015 -0.000000090 19 6 -0.000000475 -0.000001631 -0.000001090 20 6 -0.000000170 -0.000000467 -0.000000398 21 6 -0.000000021 -0.000000660 -0.000000242 22 6 -0.000000017 -0.000001095 -0.000000536 23 6 -0.000000241 -0.000001351 -0.000000725 24 6 -0.000000458 -0.000001144 -0.000000658 25 6 -0.000000390 -0.000000715 -0.000000566 26 6 -0.000000030 0.000000515 0.000000209 27 6 -0.000000228 0.000000303 0.000000043 28 6 -0.000000354 0.000000560 0.000000046 29 6 -0.000000105 0.000000880 0.000000321 30 6 0.000000056 0.000001084 0.000000606 31 6 0.000000056 0.000000944 0.000000439 32 1 0.000001063 -0.000001168 0.000000075 33 1 0.000000928 0.000000234 0.000000578 34 1 -0.000000172 -0.000000161 -0.000000114 35 1 -0.000000027 0.000000977 0.000000413 36 1 0.000000001 0.000000312 0.000000151 37 1 0.000000135 -0.000000471 -0.000000101 38 1 0.000000024 -0.000001178 -0.000000521 39 1 -0.000000636 -0.000001325 -0.000000971 40 1 -0.000000506 -0.000000607 -0.000000573 41 1 -0.000000362 0.000000023 -0.000000173 42 1 -0.000000181 0.000001031 0.000000361 43 1 0.000000196 0.000001398 0.000000731 44 1 0.000000667 0.000000477 0.000000631 45 1 0.000000551 0.000000066 0.000000306 46 1 -0.000000813 0.000000544 -0.000000220 47 1 -0.000000813 0.000001054 -0.000000000 48 1 -0.000000718 0.000000996 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000616 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 0.000000044 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= 1.18D-11 DEPred=-1.76D-11 R=-6.71D-01 Trust test=-6.71D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00254 0.00307 0.00400 0.00511 Eigenvalues --- 0.00797 0.00943 0.01198 0.01436 0.01626 Eigenvalues --- 0.01798 0.01923 0.02044 0.02069 0.02084 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02253 0.02267 0.02302 0.02398 Eigenvalues --- 0.02486 0.02509 0.03124 0.04638 0.04649 Eigenvalues --- 0.04891 0.05113 0.05453 0.05540 0.05581 Eigenvalues --- 0.05765 0.06012 0.06620 0.06728 0.07145 Eigenvalues --- 0.07423 0.08539 0.08577 0.09865 0.12616 Eigenvalues --- 0.15011 0.15576 0.15814 0.15890 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16104 0.16190 0.16880 0.18434 Eigenvalues --- 0.18909 0.19324 0.20739 0.22008 0.22095 Eigenvalues --- 0.22351 0.22961 0.23065 0.23375 0.23870 Eigenvalues --- 0.23986 0.24613 0.24764 0.24863 0.24975 Eigenvalues --- 0.25085 0.25132 0.25821 0.26149 0.26671 Eigenvalues --- 0.27440 0.29393 0.29436 0.29558 0.31168 Eigenvalues --- 0.32459 0.33479 0.34433 0.34476 0.34521 Eigenvalues --- 0.34580 0.34691 0.34819 0.35308 0.35350 Eigenvalues --- 0.35414 0.35448 0.35476 0.35491 0.35616 Eigenvalues --- 0.35697 0.35963 0.36026 0.36364 0.36864 Eigenvalues --- 0.39763 0.40387 0.41002 0.41832 0.42337 Eigenvalues --- 0.42868 0.44211 0.45366 0.45730 0.46538 Eigenvalues --- 0.46736 0.46818 0.47508 0.47536 0.47947 Eigenvalues --- 0.48041 0.48378 0.49095 0.50739 0.51445 Eigenvalues --- 0.52363 0.53694 0.54126 0.56085 0.59264 Eigenvalues --- 0.63580 0.67560 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.06522749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85612082D-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 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 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1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000033 0.000004 NO Predicted change in Energy=-1.884086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817318 2.790000 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428166 4.480961 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125979 10.941475 5.938237 7 7 0 2.680519 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972101 10 6 0 3.039770 11.828151 5.583330 11 6 0 1.458938 12.232365 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277681 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362684 10.063655 22 6 0 0.820002 5.786792 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325435 5.920788 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885206 6.083317 33 1 0 0.800421 12.633035 3.523717 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020706 6.776026 10.485695 38 1 0 0.630804 5.739475 11.979769 39 1 0 3.190808 4.948462 8.607671 40 1 0 1.513917 5.969647 7.105314 41 1 0 1.961097 8.671640 2.422041 42 1 0 0.462829 10.805709 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371623 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447158 3.883777 5.610028 2.852690 0.000000 6 N 5.939288 5.185769 6.194630 3.086518 1.350509 7 N 7.633138 5.325283 5.678064 4.516449 2.192197 8 N 2.556046 5.270918 7.405864 2.760246 4.385319 9 N 9.349190 12.699403 13.140762 9.010799 10.179478 10 C 7.219427 5.844016 6.182429 4.074442 2.083233 11 C 6.595989 4.017814 5.281637 3.827846 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976862 5.927839 18 C 2.543211 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241451 7.976193 9.179788 20 C 3.982842 7.642769 9.471576 4.748526 6.060818 21 C 4.699232 8.734583 10.828701 6.071180 7.054586 22 C 6.073791 9.959857 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203591 6.762862 8.012619 24 C 6.297183 9.316314 9.898063 5.606437 7.152803 25 C 4.981852 7.997008 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007337 6.918983 6.822182 4.796761 3.125431 33 H 6.776551 3.411447 5.104300 4.321750 2.136015 34 H 4.098935 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605827 6.040634 6.851351 37 H 4.423415 8.746483 11.360317 6.573825 7.304392 38 H 6.770045 10.822214 12.672825 7.979120 8.813144 39 H 7.122443 9.754993 9.734839 5.794629 7.480911 40 H 4.926433 7.376979 7.951924 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150522 2.316472 6.159690 3.361969 2.072170 45 H 3.497463 3.846188 6.772742 2.721005 2.044631 46 H 4.208446 4.651658 5.471225 2.630917 5.190208 47 H 3.463484 4.388795 6.572839 3.945900 5.962666 48 H 4.611361 3.467376 4.882057 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195198 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435018 3.603345 3.376481 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261959 10.414766 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393103 6.870755 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281667 9.533459 4.877861 3.510317 8.356358 23 C 7.207971 9.424021 5.089848 2.592209 8.192290 24 C 6.386211 8.563559 4.252124 3.510804 7.374331 25 C 5.553135 7.755988 2.871228 4.833460 6.673564 26 C 4.022951 4.382452 4.426895 11.345025 4.658967 27 C 4.396857 4.502872 5.181689 11.508515 4.787255 28 C 5.482419 5.080284 6.531169 12.821386 5.634386 29 C 6.175039 5.529955 7.207921 13.914756 6.305153 30 C 5.915514 5.427864 6.690447 13.789893 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262998 5.058655 1.906682 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350807 7.717456 8.208696 37 H 6.923291 9.125802 4.073572 5.635902 8.126783 38 H 8.111502 10.342264 5.835941 3.493278 9.153662 39 H 6.646498 8.714842 4.891956 3.494492 7.516620 40 H 5.143516 7.243521 2.525530 5.647320 6.242334 41 H 4.188432 4.577606 4.923453 10.698692 4.595742 42 H 7.122886 6.256772 8.280926 14.915691 7.130760 43 H 6.712478 6.093367 7.452643 14.704488 6.974863 44 H 3.262901 3.954970 4.085791 10.978685 4.118102 45 H 2.525561 4.187328 2.767146 9.223508 3.752843 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086542 6.954890 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395018 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369047 5.282674 4.933505 5.478243 21 C 8.387369 6.411946 6.528226 6.146273 6.769012 22 C 9.269606 7.492038 7.594788 7.344567 7.885155 23 C 9.276112 7.683370 7.628821 7.543309 7.934235 24 C 8.393915 6.839673 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588086 2.534632 3.622767 3.664267 28 C 4.416884 4.729876 3.809715 4.770086 4.655180 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876957 4.951734 5.671625 37 H 8.626131 6.565042 6.820629 6.312882 7.046718 38 H 10.104658 8.352791 8.556338 8.275264 8.863509 39 H 8.646900 7.296815 6.938832 7.074679 7.214809 40 H 6.870052 5.155183 4.626926 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176490 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788686 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236015 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769960 32 H 6.778149 7.957512 7.075128 8.929944 7.175038 33 H 5.731468 7.623102 7.225669 11.307618 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885170 6.130637 45 H 2.556776 3.927374 3.540337 8.132686 4.485850 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030880 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052383 28 C 10.081130 10.988223 10.717046 9.472513 8.413211 29 C 10.846604 11.853376 11.708249 10.518012 9.377273 30 C 10.332291 11.439229 11.457123 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884821 32 H 7.951005 8.403067 8.135501 7.371894 6.861242 33 H 9.105937 10.073236 10.138287 9.240075 8.181399 34 H 5.102822 5.998502 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919324 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274799 10.012090 44 H 7.095143 8.253877 8.567167 7.791000 6.554633 45 H 5.426217 6.526794 6.825639 6.107238 4.917449 46 H 6.440600 7.428207 7.307459 6.150578 4.919996 47 H 6.779498 7.936322 8.091871 7.127216 5.814841 48 H 7.831908 8.934950 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434930 7.196470 7.206199 33 H 3.175250 3.709729 4.123625 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143703 10.514336 11.166398 10.527592 38 H 10.055520 10.629022 12.014600 12.850493 12.390237 39 H 8.144235 8.173380 9.454824 10.592490 10.577927 40 H 5.893130 6.116822 7.454638 8.467369 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324182 3.653381 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544100 5.215459 5.207898 37 H 9.150529 8.406408 9.278480 5.631177 6.818200 38 H 11.044687 9.158234 10.911222 7.021991 8.942649 39 H 9.440828 7.425742 9.519097 5.018926 8.084033 40 H 7.126594 6.496678 7.598530 2.751788 5.630509 41 H 3.369662 5.280070 4.272412 3.172680 4.523885 42 H 3.390750 7.977529 4.877961 6.933499 6.066762 43 H 2.136516 7.994228 4.119914 6.556854 4.579256 44 H 2.813417 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023074 46 H 4.246819 7.427318 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749818 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323678 5.425291 42 H 11.096166 12.249442 13.921826 11.567021 9.485178 43 H 9.734942 11.177528 13.144236 11.543290 9.235503 44 H 6.030368 7.107136 9.061147 8.306126 6.113393 45 H 4.832733 5.528894 7.345074 6.678412 4.606675 46 H 5.806957 6.876195 8.453104 6.377289 4.041496 47 H 5.372178 6.964975 8.864997 7.545907 5.158568 48 H 6.702978 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766650 4.410676 47 H 4.896078 6.869822 5.981176 4.904675 4.824806 48 H 3.557382 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610234628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000029 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2865 2405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000080 0.000000763 0.000000320 2 9 0.000000307 0.000001112 0.000000679 3 9 -0.000000487 0.000000326 -0.000000151 4 8 -0.000000146 -0.000000033 -0.000000280 5 7 0.000000790 -0.000000016 0.000000217 6 7 0.000000896 -0.000000654 0.000000272 7 7 0.000000889 -0.000000510 0.000000198 8 7 -0.000000348 0.000000110 -0.000000057 9 7 -0.000000451 -0.000002058 -0.000001205 10 6 0.000000921 -0.000000968 0.000000308 11 6 0.000000930 -0.000000067 0.000000533 12 6 0.000000527 0.000000035 0.000000348 13 6 0.000000118 0.000000469 0.000000142 14 6 -0.000000205 0.000000604 0.000000218 15 6 -0.000000642 0.000000803 0.000000005 16 6 0.000000002 0.000000451 0.000000094 17 6 0.000000035 0.000000341 0.000000071 18 6 -0.000000090 -0.000000118 0.000000008 19 6 -0.000000229 -0.000001809 -0.000000872 20 6 -0.000000200 -0.000000453 -0.000000279 21 6 -0.000000020 -0.000000614 -0.000000401 22 6 -0.000000043 -0.000001034 -0.000000546 23 6 -0.000000415 -0.000001252 -0.000000762 24 6 -0.000000518 -0.000001135 -0.000000874 25 6 -0.000000389 -0.000000767 -0.000000513 26 6 0.000000003 0.000000507 0.000000239 27 6 -0.000000217 0.000000334 -0.000000009 28 6 -0.000000303 0.000000480 0.000000152 29 6 -0.000000118 0.000000912 0.000000289 30 6 0.000000079 0.000001101 0.000000500 31 6 0.000000091 0.000000936 0.000000511 32 1 0.000001087 -0.000001149 0.000000076 33 1 0.000000983 0.000000168 0.000000666 34 1 -0.000000229 -0.000000180 -0.000000015 35 1 -0.000000051 0.000000989 0.000000400 36 1 0.000000068 0.000000292 0.000000193 37 1 0.000000144 -0.000000411 -0.000000110 38 1 0.000000057 -0.000001165 -0.000000491 39 1 -0.000000626 -0.000001371 -0.000000949 40 1 -0.000000545 -0.000000628 -0.000000586 41 1 -0.000000365 0.000000046 -0.000000199 42 1 -0.000000178 0.000001025 0.000000366 43 1 0.000000178 0.000001401 0.000000740 44 1 0.000000660 0.000000484 0.000000542 45 1 0.000000541 0.000000082 0.000000388 46 1 -0.000000847 0.000000558 -0.000000236 47 1 -0.000000838 0.000001048 0.000000007 48 1 -0.000000723 0.000001011 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000040 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= 5.46D-12 DEPred=-1.88D-11 R=-2.90D-01 Trust test=-2.90D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00262 0.00304 0.00400 0.00492 Eigenvalues --- 0.00802 0.00946 0.01211 0.01432 0.01628 Eigenvalues --- 0.01798 0.01924 0.02045 0.02069 0.02084 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02267 0.02301 0.02400 Eigenvalues --- 0.02486 0.02510 0.03127 0.04640 0.04652 Eigenvalues --- 0.04913 0.05117 0.05448 0.05540 0.05583 Eigenvalues --- 0.05745 0.06023 0.06642 0.06726 0.07146 Eigenvalues --- 0.07423 0.08545 0.08574 0.09876 0.12620 Eigenvalues --- 0.15036 0.15588 0.15823 0.15889 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16104 0.16188 0.16876 0.18471 Eigenvalues --- 0.18947 0.19315 0.20809 0.22014 0.22147 Eigenvalues --- 0.22377 0.22963 0.23095 0.23366 0.23870 Eigenvalues --- 0.23985 0.24606 0.24771 0.24866 0.24974 Eigenvalues --- 0.25086 0.25130 0.25818 0.26153 0.26667 Eigenvalues --- 0.27447 0.29386 0.29434 0.29556 0.31162 Eigenvalues --- 0.32481 0.33467 0.34445 0.34484 0.34522 Eigenvalues --- 0.34589 0.34691 0.34820 0.35315 0.35357 Eigenvalues --- 0.35415 0.35448 0.35476 0.35491 0.35623 Eigenvalues --- 0.35700 0.35961 0.36019 0.36372 0.36868 Eigenvalues --- 0.39769 0.40402 0.41037 0.41832 0.42339 Eigenvalues --- 0.42886 0.44230 0.45368 0.45767 0.46539 Eigenvalues --- 0.46762 0.46819 0.47499 0.47540 0.47947 Eigenvalues --- 0.48051 0.48367 0.49125 0.50766 0.51497 Eigenvalues --- 0.52397 0.53705 0.54130 0.56073 0.59283 Eigenvalues --- 0.63576 0.67588 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.49633750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81531830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-9.824670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391724 9.344670 -0.041139 4 8 0 1.083766 8.428164 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125983 10.941475 5.938224 7 7 0 2.680494 12.652121 4.565143 8 7 0 -0.489386 7.380082 6.492348 9 7 0 3.766335 4.199551 11.972102 10 6 0 3.039763 11.828164 5.583320 11 6 0 1.458914 12.232383 4.281685 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369926 7.119545 3.456022 16 6 0 -1.475388 7.895769 5.810365 17 6 0 -2.183655 7.277684 8.054404 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981156 4.681600 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362719 10.063659 22 6 0 0.820017 5.786825 10.912812 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265856 5.345445 9.012163 25 6 0 1.325417 5.920748 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044274 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891558 10.436086 2.100026 32 1 0 3.997562 11.885221 6.083297 33 1 0 0.800386 12.633057 3.523740 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070068 8.960987 37 1 0 -1.020673 6.776095 10.485701 38 1 0 0.630832 5.739537 11.979778 39 1 0 3.190773 4.948387 8.607664 40 1 0 1.513886 5.969579 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565313 11.471706 0.356970 44 1 0 -0.941794 11.087779 4.836464 45 1 0 -0.251481 10.115230 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637631 48 1 0 -1.371612 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852695 0.000000 6 N 5.939290 5.185764 6.194610 3.086514 1.350509 7 N 7.633130 5.325272 5.678068 4.516464 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385324 9 N 9.349189 12.699403 13.140767 9.010801 10.179489 10 C 7.219426 5.844007 6.182413 4.074447 2.083232 11 C 6.595977 4.017805 5.281650 3.827863 1.345665 12 C 4.088686 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268816 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775229 4.071884 5.348032 19 C 8.188816 11.582905 12.241455 7.976195 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734568 10.828693 6.071168 7.054562 22 C 6.073791 9.959845 11.624008 6.958085 7.965348 23 C 6.764638 10.225719 11.203594 6.762864 8.012627 24 C 6.297181 9.316323 9.898077 5.606451 7.152836 25 C 4.981850 7.997018 8.961798 4.468597 6.129280 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683522 29 C 7.844185 3.617350 2.352990 4.949820 5.155653 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682267 32 H 8.007340 6.918974 6.822158 4.796763 3.125431 33 H 6.776533 3.411438 5.104333 4.321771 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423417 8.746458 11.360299 6.573804 7.304345 38 H 6.770046 10.822196 12.672812 7.979105 8.813112 39 H 7.122441 9.755010 9.734864 5.794652 7.480965 40 H 4.926429 7.376999 7.951950 3.621716 5.633339 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443738 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497456 3.846191 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471231 2.630915 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195214 11.291060 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976982 0.000000 11 C 2.203530 1.322417 5.676947 11.357512 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297845 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039418 8.044841 2.306741 7.760518 7.355081 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261975 10.414791 6.486625 1.163221 9.128227 20 C 5.644378 7.883938 2.462906 5.393102 6.870768 21 C 6.556410 8.807976 3.732663 4.832395 7.737525 22 C 7.281654 9.533445 4.877859 3.510317 8.356347 23 C 7.207985 9.424041 5.089848 2.592210 8.192312 24 C 6.386253 8.563612 4.252126 3.510804 7.374385 25 C 5.553179 7.756038 2.871231 4.833460 6.673616 26 C 4.022939 4.382452 4.426895 11.345027 4.658959 27 C 4.396840 4.502876 5.181691 11.508518 4.787244 28 C 5.482401 5.080285 6.531171 12.821390 5.634371 29 C 6.175023 5.529950 7.207921 13.914759 6.305137 30 C 5.915501 5.427855 6.690447 13.789894 6.207706 31 C 4.908435 4.873106 5.365948 12.571722 5.433828 32 H 2.101074 2.151185 6.371523 9.685091 1.081949 33 H 3.232397 2.149346 6.170080 12.300231 3.147146 34 H 3.262999 5.058670 1.906682 8.163001 4.411185 35 H 5.086796 6.131014 3.322074 10.947748 6.144430 36 H 6.909621 8.932966 3.350806 7.717452 8.208697 37 H 6.923249 9.125751 4.073565 5.635904 8.126738 38 H 8.111474 10.342231 5.835937 3.493278 9.153633 39 H 6.646562 8.714923 4.891960 3.494491 7.516700 40 H 5.143588 7.243603 2.525537 5.647321 6.242416 41 H 4.188415 4.577616 4.923456 10.698696 4.595733 42 H 7.122868 6.256766 8.280927 14.915695 7.130743 43 H 6.712467 6.093355 7.452642 14.704489 6.974849 44 H 3.262903 3.954966 4.085786 10.978684 4.118101 45 H 2.525567 4.187327 2.767144 9.223506 3.752846 46 H 5.648030 6.985955 2.990062 9.638144 6.684029 47 H 6.642926 7.932710 3.470416 10.546506 7.753033 48 H 6.086536 6.954894 4.179174 11.326853 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672503 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395033 8.971958 8.927803 8.919858 9.263326 20 C 7.400800 5.369042 5.282673 4.933504 5.478243 21 C 8.387344 6.411921 6.528213 6.146269 6.769016 22 C 9.269587 7.492018 7.594777 7.344563 7.885158 23 C 9.276125 7.683369 7.628821 7.543308 7.934232 24 C 8.393956 6.839690 6.597736 6.599000 6.872922 25 C 7.415397 5.641222 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371711 4.400237 3.851725 4.424440 4.633992 31 C 3.675736 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601938 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470061 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626079 6.564999 6.820605 6.312874 7.046724 38 H 10.104623 8.352761 8.556321 8.275259 8.863513 39 H 8.646966 7.296847 6.938853 7.074684 7.214798 40 H 6.870122 5.155223 4.626954 4.613649 4.791249 41 H 4.048370 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099710 5.346364 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177360 2.733012 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906815 9.546380 30 C 5.875478 8.224540 7.967912 12.730617 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957519 7.075141 8.929976 7.175056 33 H 5.731465 7.623086 7.225664 11.307630 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521881 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139473 5.008731 9.885167 6.130629 45 H 2.556775 3.927364 3.540330 8.132683 4.485843 46 H 2.766980 4.796045 4.187497 8.573706 5.083854 47 H 2.690401 4.482075 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030880 7.922153 6.712040 27 C 8.697874 9.605009 9.358670 8.136343 7.052398 28 C 10.081120 10.988214 10.717048 9.472526 8.413225 29 C 10.846593 11.853367 11.708250 10.518024 9.377285 30 C 10.332278 11.439219 11.457123 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146668 7.884832 32 H 7.950992 8.403061 8.135529 7.371956 6.861300 33 H 9.105908 10.073215 10.138296 9.240113 8.181435 34 H 5.102810 5.998493 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388245 6.405628 42 H 11.923649 12.919315 12.745115 11.534177 10.415440 43 H 11.065160 12.224299 12.324940 11.274809 10.012101 44 H 7.095115 8.253854 8.567163 7.791014 6.554648 45 H 5.426189 6.526771 6.825635 6.107254 4.917468 46 H 6.440604 7.428210 7.307456 6.150568 4.919986 47 H 6.779508 7.936330 8.091868 7.127203 5.814827 48 H 7.831910 8.934951 8.934950 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626967 5.615422 6.434908 7.196448 7.206182 33 H 3.175267 3.709757 4.123654 4.110906 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340647 9.143683 10.514316 11.166376 10.527569 38 H 10.055504 10.629008 12.014585 12.850478 12.390220 39 H 8.144257 8.173404 9.454848 10.592513 10.577948 40 H 5.893156 6.116850 7.454664 8.467393 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438187 46 H 3.324185 3.653386 4.731831 5.436316 5.219644 47 H 4.007286 4.726376 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470698 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992261 0.000000 35 H 2.835494 7.123683 4.774898 3.474304 0.000000 36 H 7.861101 8.762345 8.544081 5.215458 5.207899 37 H 9.150505 8.406367 9.278424 5.631158 6.818190 38 H 11.044670 9.158208 10.911184 7.021977 8.942643 39 H 9.440848 7.425833 9.519158 5.018947 8.084039 40 H 7.126617 6.496766 7.598594 2.751822 5.630516 41 H 3.369662 5.280056 4.272443 3.172681 4.523885 42 H 3.390750 7.977506 4.877982 6.933499 6.066761 43 H 2.136516 7.994211 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246822 7.427318 6.271333 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062083 7.887292 5.749831 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803787 10.085493 7.323704 5.425322 42 H 11.096165 12.249421 13.921811 11.567043 9.485201 43 H 9.734938 11.177504 13.144219 11.543309 9.235524 44 H 6.030353 7.107089 9.061114 8.306154 6.113427 45 H 4.832723 5.528847 7.345040 6.678441 4.606714 46 H 5.806962 6.876203 8.453109 6.377275 4.041477 47 H 5.372186 6.964993 8.865010 7.545887 5.158542 48 H 6.702983 8.111891 9.923971 8.087152 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410675 47 H 4.896081 6.869825 5.981177 4.904671 4.824807 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608448332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000022 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2042 89. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3298 3015. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000071 0.000000727 0.000000402 2 9 0.000000332 0.000001121 0.000000682 3 9 -0.000000468 0.000000303 -0.000000136 4 8 -0.000000112 -0.000000083 -0.000000116 5 7 0.000000622 -0.000000302 0.000000419 6 7 0.000000739 -0.000000533 0.000000156 7 7 0.000001256 -0.000000590 0.000000487 8 7 -0.000000124 0.000000067 -0.000000168 9 7 -0.000000410 -0.000002078 -0.000001170 10 6 0.000000982 -0.000000691 0.000000080 11 6 0.000000957 -0.000000145 0.000000478 12 6 0.000000527 0.000000231 0.000000356 13 6 -0.000000023 0.000000303 0.000000178 14 6 -0.000000197 0.000000650 0.000000179 15 6 -0.000000692 0.000000864 0.000000001 16 6 -0.000000203 0.000000480 0.000000145 17 6 -0.000000100 0.000000319 0.000000120 18 6 -0.000000169 -0.000000008 -0.000000063 19 6 -0.000000398 -0.000001697 -0.000001016 20 6 -0.000000168 -0.000000481 -0.000000350 21 6 -0.000000050 -0.000000643 -0.000000259 22 6 -0.000000090 -0.000001061 -0.000000515 23 6 -0.000000240 -0.000001345 -0.000000735 24 6 -0.000000438 -0.000001150 -0.000000728 25 6 -0.000000407 -0.000000707 -0.000000592 26 6 -0.000000041 0.000000531 0.000000215 27 6 -0.000000225 0.000000314 0.000000019 28 6 -0.000000315 0.000000545 0.000000036 29 6 -0.000000121 0.000000882 0.000000340 30 6 0.000000071 0.000001089 0.000000562 31 6 0.000000091 0.000000926 0.000000444 32 1 0.000001021 -0.000001183 0.000000061 33 1 0.000000905 0.000000210 0.000000574 34 1 -0.000000164 -0.000000148 -0.000000159 35 1 -0.000000029 0.000000962 0.000000414 36 1 0.000000024 0.000000322 0.000000138 37 1 0.000000155 -0.000000461 -0.000000109 38 1 0.000000031 -0.000001171 -0.000000500 39 1 -0.000000623 -0.000001341 -0.000000976 40 1 -0.000000515 -0.000000610 -0.000000575 41 1 -0.000000352 0.000000020 -0.000000176 42 1 -0.000000181 0.000001030 0.000000364 43 1 0.000000194 0.000001398 0.000000736 44 1 0.000000664 0.000000482 0.000000617 45 1 0.000000558 0.000000053 0.000000326 46 1 -0.000000815 0.000000538 -0.000000222 47 1 -0.000000813 0.000001062 0.000000005 48 1 -0.000000718 0.000001000 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000030 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= -7.73D-11 DEPred=-9.82D-12 R= 7.87D+00 Trust test= 7.87D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00254 0.00307 0.00400 0.00510 Eigenvalues --- 0.00798 0.00943 0.01202 0.01435 0.01627 Eigenvalues --- 0.01798 0.01924 0.02044 0.02069 0.02084 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02510 0.03125 0.04639 0.04651 Eigenvalues --- 0.04894 0.05114 0.05455 0.05540 0.05582 Eigenvalues --- 0.05765 0.06013 0.06625 0.06726 0.07149 Eigenvalues --- 0.07425 0.08542 0.08576 0.09871 0.12620 Eigenvalues --- 0.15028 0.15580 0.15816 0.15890 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16104 0.16190 0.16882 0.18438 Eigenvalues --- 0.18922 0.19325 0.20769 0.22009 0.22108 Eigenvalues --- 0.22353 0.22963 0.23064 0.23375 0.23875 Eigenvalues --- 0.23984 0.24611 0.24769 0.24864 0.24974 Eigenvalues --- 0.25085 0.25132 0.25821 0.26154 0.26665 Eigenvalues --- 0.27443 0.29401 0.29436 0.29560 0.31167 Eigenvalues --- 0.32475 0.33474 0.34437 0.34478 0.34521 Eigenvalues --- 0.34581 0.34690 0.34819 0.35311 0.35351 Eigenvalues --- 0.35415 0.35447 0.35476 0.35492 0.35618 Eigenvalues --- 0.35698 0.35963 0.36032 0.36373 0.36875 Eigenvalues --- 0.39762 0.40396 0.41008 0.41826 0.42338 Eigenvalues --- 0.42874 0.44226 0.45366 0.45740 0.46541 Eigenvalues --- 0.46737 0.46818 0.47506 0.47529 0.47947 Eigenvalues --- 0.48046 0.48383 0.49106 0.50762 0.51456 Eigenvalues --- 0.52373 0.53702 0.54124 0.56083 0.59261 Eigenvalues --- 0.63599 0.67574 1.26015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.73716516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83954263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.037130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391716 9.344658 -0.041143 4 8 0 1.083763 8.428165 4.480961 5 7 0 1.110817 11.214835 5.090537 6 7 0 2.125980 10.941474 5.938235 7 7 0 2.680517 12.652099 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199563 11.972101 10 6 0 3.039770 11.828152 5.583328 11 6 0 1.458936 12.232367 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344649 4.379814 15 6 0 -1.369934 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183658 7.277681 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063656 22 6 0 0.820003 5.786794 10.912808 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265875 5.345485 9.012168 25 6 0 1.325434 5.920786 8.171878 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885207 6.083314 33 1 0 0.800418 12.633037 3.523720 34 1 0 0.898003 7.980131 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020703 6.776031 10.485695 38 1 0 0.630805 5.739479 11.979770 39 1 0 3.190806 4.948457 8.607671 40 1 0 1.513915 5.969642 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251482 10.115237 6.146728 46 1 0 -0.490352 6.497011 3.635663 47 1 0 -2.265418 6.519785 3.637636 48 1 0 -1.371623 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185769 6.194627 3.086517 1.350509 7 N 7.633138 5.325281 5.678064 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010799 10.179479 10 C 7.219428 5.844015 6.182426 4.074443 2.083233 11 C 6.595989 4.017813 5.281638 3.827848 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346602 9.525982 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241451 7.976193 9.179788 20 C 3.982842 7.642769 9.471576 4.748526 6.060818 21 C 4.699232 8.734582 10.828701 6.071179 7.054584 22 C 6.073791 9.959856 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012620 24 C 6.297183 9.316314 9.898064 5.606438 7.152805 25 C 4.981852 7.997009 8.961784 4.468582 6.129248 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800009 4.714667 31 C 5.611595 1.354404 4.068872 3.688157 3.682271 32 H 8.007339 6.918982 6.822178 4.796761 3.125431 33 H 6.776550 3.411446 5.104303 4.321752 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423416 8.746481 11.360316 6.573824 7.304389 38 H 6.770045 10.822213 12.672824 7.979119 8.813142 39 H 7.122443 9.754994 9.734840 5.794630 7.480914 40 H 4.926433 7.376980 7.951925 3.621684 5.633282 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651658 5.471226 2.630916 5.190209 47 H 3.463484 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882058 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195199 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976958 0.000000 11 C 2.203530 1.322417 5.676941 11.357496 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991812 17 C 6.039415 8.044846 2.306741 7.760520 7.355080 18 C 5.253640 7.379258 1.378673 6.862442 6.561253 19 C 8.261961 10.414769 6.486625 1.163221 9.128204 20 C 5.644370 7.883929 2.462906 5.393103 6.870757 21 C 6.556427 8.807997 3.732667 4.832395 7.737542 22 C 7.281667 9.533459 4.877861 3.510317 8.356358 23 C 7.207972 9.424023 5.089848 2.592210 8.192292 24 C 6.386214 8.563563 4.252124 3.510804 7.374335 25 C 5.553138 7.755991 2.871228 4.833460 6.673568 26 C 4.022950 4.382451 4.426895 11.345025 4.658966 27 C 4.396855 4.502872 5.181689 11.508515 4.787254 28 C 5.482417 5.080283 6.531169 12.821386 5.634384 29 C 6.175037 5.529954 7.207921 13.914756 6.305150 30 C 5.915513 5.427863 6.690447 13.789893 6.207719 31 C 4.908444 4.873112 5.365948 12.571721 5.433838 32 H 2.101074 2.151185 6.371511 9.685060 1.081949 33 H 3.232396 2.149346 6.170076 12.300217 3.147146 34 H 3.262998 5.058656 1.906682 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350806 7.717456 8.208697 37 H 6.923289 9.125799 4.073571 5.635903 8.126781 38 H 8.111500 10.342263 5.835941 3.493278 9.153661 39 H 6.646502 8.714848 4.891956 3.494492 7.516625 40 H 5.143521 7.243527 2.525530 5.647320 6.242340 41 H 4.188430 4.577606 4.923454 10.698692 4.595740 42 H 7.122884 6.256771 8.280926 14.915692 7.130758 43 H 6.712477 6.093366 7.452643 14.704488 6.974862 44 H 3.262901 3.954970 4.085790 10.978685 4.118102 45 H 2.525562 4.187328 2.767146 9.223507 3.752844 46 H 5.648034 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546510 7.753032 48 H 6.086542 6.954890 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346644 19 C 10.395019 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269604 7.492036 7.594787 7.344567 7.885156 23 C 9.276113 7.683370 7.628821 7.543309 7.934235 24 C 8.393918 6.839674 6.597725 6.598998 6.872929 25 C 7.415360 5.641203 5.342534 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588086 2.534632 3.622767 3.664267 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415384 2.666159 1.923663 2.470062 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626128 6.565039 6.820628 6.312881 7.046718 38 H 10.104655 8.352789 8.556337 8.275263 8.863509 39 H 8.646905 7.296817 6.938833 7.074679 7.214808 40 H 6.870057 5.155185 4.626928 4.613643 4.791262 41 H 4.048354 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012785 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778150 7.957513 7.075130 8.929947 7.175040 33 H 5.731467 7.623100 7.225668 11.307618 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139487 5.008740 9.885169 6.130636 45 H 2.556776 3.927373 3.540336 8.132686 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690401 4.482069 4.395357 9.435933 5.582072 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077186 9.030880 7.922142 6.712028 27 C 8.697883 9.605016 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439228 11.457123 10.361440 9.131450 31 C 8.978969 10.109921 10.189647 9.146658 7.884821 32 H 7.951005 8.403068 8.135504 7.371899 6.861247 33 H 9.105934 10.073234 10.138287 9.240078 8.181402 34 H 5.102821 5.998501 5.846029 4.729601 3.535333 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923659 12.919323 12.745113 11.534165 10.415428 43 H 11.065172 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567166 7.791001 6.554634 45 H 5.426215 6.526792 6.825638 6.107239 4.917450 46 H 6.440601 7.428208 7.307459 6.150578 4.919996 47 H 6.779499 7.936323 8.091871 7.127215 5.814840 48 H 7.831908 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626976 5.615436 6.434927 7.196467 7.206197 33 H 3.175252 3.709731 4.123628 4.110887 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340668 9.143702 10.514335 11.166396 10.527590 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144237 8.173381 9.454825 10.592492 10.577929 40 H 5.893132 6.116823 7.454639 8.467371 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926268 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992246 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762340 8.544099 5.215459 5.207898 37 H 9.150527 8.406406 9.278475 5.631176 6.818199 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440829 7.425748 9.519101 5.018927 8.084033 40 H 7.126595 6.496684 7.598534 2.751790 5.630510 41 H 3.369662 5.280068 4.272415 3.172680 4.523885 42 H 3.390750 7.977526 4.877963 6.933499 6.066762 43 H 2.136516 7.994226 4.119914 6.556854 4.579256 44 H 2.813417 5.156331 2.673269 3.645020 2.556164 45 H 4.109555 4.603393 3.784968 2.558645 3.023074 46 H 4.246819 7.427318 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887296 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323680 5.425293 42 H 11.096166 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177526 13.144235 11.543291 9.235505 44 H 6.030367 7.107133 9.061144 8.306128 6.113395 45 H 4.832732 5.528891 7.345071 6.678413 4.606677 46 H 5.806958 6.876196 8.453104 6.377288 4.041495 47 H 5.372178 6.964976 8.864998 7.545906 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054171 4.766649 4.410676 47 H 4.896079 6.869822 5.981176 4.904674 4.824806 48 H 3.557383 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610040552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3330 1969. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000761 0.000000325 2 9 0.000000312 0.000001111 0.000000683 3 9 -0.000000487 0.000000323 -0.000000143 4 8 -0.000000145 -0.000000040 -0.000000219 5 7 0.000000766 -0.000000027 0.000000217 6 7 0.000000890 -0.000000690 0.000000290 7 7 0.000000899 -0.000000558 0.000000282 8 7 -0.000000250 0.000000089 -0.000000076 9 7 -0.000000375 -0.000002102 -0.000001137 10 6 0.000000954 -0.000000876 0.000000232 11 6 0.000000946 -0.000000040 0.000000482 12 6 0.000000496 0.000000080 0.000000353 13 6 0.000000084 0.000000403 0.000000147 14 6 -0.000000192 0.000000628 0.000000217 15 6 -0.000000659 0.000000810 -0.000000002 16 6 -0.000000106 0.000000478 0.000000088 17 6 0.000000004 0.000000338 0.000000066 18 6 -0.000000124 -0.000000102 0.000000023 19 6 -0.000000532 -0.000001624 -0.000001143 20 6 -0.000000190 -0.000000455 -0.000000305 21 6 -0.000000011 -0.000000628 -0.000000321 22 6 0.000000094 -0.000001099 -0.000000582 23 6 -0.000000294 -0.000001321 -0.000000688 24 6 -0.000000517 -0.000001160 -0.000000678 25 6 -0.000000349 -0.000000785 -0.000000522 26 6 -0.000000005 0.000000518 0.000000227 27 6 -0.000000219 0.000000334 -0.000000008 28 6 -0.000000295 0.000000492 0.000000128 29 6 -0.000000120 0.000000903 0.000000303 30 6 0.000000079 0.000001101 0.000000502 31 6 0.000000094 0.000000929 0.000000509 32 1 0.000001081 -0.000001166 0.000000085 33 1 0.000000972 0.000000165 0.000000670 34 1 -0.000000216 -0.000000164 -0.000000069 35 1 -0.000000044 0.000000979 0.000000403 36 1 0.000000058 0.000000300 0.000000188 37 1 0.000000140 -0.000000401 -0.000000111 38 1 0.000000044 -0.000001141 -0.000000521 39 1 -0.000000663 -0.000001364 -0.000000968 40 1 -0.000000550 -0.000000633 -0.000000598 41 1 -0.000000365 0.000000042 -0.000000196 42 1 -0.000000179 0.000001028 0.000000364 43 1 0.000000180 0.000001401 0.000000739 44 1 0.000000667 0.000000477 0.000000560 45 1 0.000000549 0.000000071 0.000000380 46 1 -0.000000837 0.000000551 -0.000000233 47 1 -0.000000830 0.000001053 0.000000007 48 1 -0.000000721 0.000001008 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000617 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 0.000000044 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-11 DEPred=-8.04D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00267 0.00303 0.00401 0.00485 Eigenvalues --- 0.00803 0.00948 0.01216 0.01432 0.01628 Eigenvalues --- 0.01798 0.01924 0.02045 0.02069 0.02084 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02247 0.02254 0.02267 0.02301 0.02401 Eigenvalues --- 0.02486 0.02510 0.03128 0.04641 0.04651 Eigenvalues --- 0.04922 0.05117 0.05447 0.05540 0.05584 Eigenvalues --- 0.05735 0.06031 0.06652 0.06725 0.07147 Eigenvalues --- 0.07423 0.08542 0.08572 0.09881 0.12617 Eigenvalues --- 0.15029 0.15588 0.15818 0.15885 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16105 0.16186 0.16879 0.18489 Eigenvalues --- 0.18944 0.19315 0.20797 0.22015 0.22154 Eigenvalues --- 0.22398 0.22964 0.23099 0.23365 0.23871 Eigenvalues --- 0.23984 0.24606 0.24772 0.24864 0.24974 Eigenvalues --- 0.25086 0.25129 0.25817 0.26161 0.26647 Eigenvalues --- 0.27446 0.29392 0.29435 0.29557 0.31162 Eigenvalues --- 0.32489 0.33466 0.34445 0.34485 0.34523 Eigenvalues --- 0.34592 0.34691 0.34820 0.35314 0.35357 Eigenvalues --- 0.35414 0.35448 0.35475 0.35492 0.35625 Eigenvalues --- 0.35700 0.35962 0.36024 0.36375 0.36874 Eigenvalues --- 0.39769 0.40400 0.40952 0.41817 0.42344 Eigenvalues --- 0.42887 0.44241 0.45364 0.45843 0.46553 Eigenvalues --- 0.46759 0.46820 0.47496 0.47534 0.47945 Eigenvalues --- 0.48050 0.48371 0.49135 0.50757 0.51499 Eigenvalues --- 0.52416 0.53713 0.54129 0.56075 0.59275 Eigenvalues --- 0.63575 0.67594 1.26005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.68544178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81672053D-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 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 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0.00000 0.00000 3.13960 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01522 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D102 0.01328 0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.619452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979605 6.699424 2 9 0 -1.992927 10.817309 2.789999 3 9 0 2.391728 9.344674 -0.041137 4 8 0 1.083768 8.428164 4.480961 5 7 0 1.110808 11.214840 5.090537 6 7 0 2.125983 10.941477 5.938220 7 7 0 2.680485 12.652131 4.565145 8 7 0 -0.489386 7.380079 6.492347 9 7 0 3.766332 4.199545 11.972101 10 6 0 3.039758 11.828171 5.583317 11 6 0 1.458905 12.232389 4.281688 12 6 0 -0.109655 10.439071 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352558 8.344640 4.379811 15 6 0 -1.369922 7.119543 3.456021 16 6 0 -1.475387 7.895768 5.810364 17 6 0 -2.183654 7.277687 8.054405 18 6 0 -0.864063 7.030348 7.772208 19 6 0 2.981153 4.681595 11.262026 20 6 0 0.123594 6.433522 8.681911 21 6 0 -0.110589 6.362733 10.063661 22 6 0 0.820023 5.786837 10.912813 23 6 0 2.016295 5.273463 10.389818 24 6 0 2.265848 5.345427 9.012161 25 6 0 1.325410 5.920732 8.171870 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709077 0.659853 29 6 0 0.339654 10.492827 0.044275 30 6 0 -0.778886 10.860405 0.785719 31 6 0 -0.891557 10.436085 2.100026 32 1 0 3.997559 11.885229 6.083293 33 1 0 0.800374 12.633064 3.523746 34 1 0 0.898007 7.980127 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733847 7.070072 8.960989 37 1 0 -1.020660 6.776121 10.485703 38 1 0 0.630844 5.739561 11.979781 39 1 0 3.190759 4.948358 8.607660 40 1 0 1.513873 5.969552 7.105302 41 1 0 1.961108 8.671650 2.422045 42 1 0 0.462838 10.805719 -0.986424 43 1 0 -1.565312 11.471705 0.356970 44 1 0 -0.941797 11.087776 4.836465 45 1 0 -0.251480 10.115228 6.146730 46 1 0 -0.490339 6.497005 3.635663 47 1 0 -2.265405 6.519774 3.637629 48 1 0 -1.371607 7.427549 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447148 3.883770 5.610023 2.852697 0.000000 6 N 5.939289 5.185762 6.194604 3.086513 1.350509 7 N 7.633126 5.325269 5.678070 4.516469 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385326 9 N 9.349188 12.699403 13.140767 9.010801 10.179494 10 C 7.219424 5.844004 6.182409 4.074449 2.083232 11 C 6.595972 4.017802 5.281654 3.827867 1.345665 12 C 4.088682 3.015326 5.833803 2.422630 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963711 5.059360 16 C 1.737195 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976860 5.927830 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188815 11.582905 12.241455 7.976195 9.179802 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699233 8.734564 10.828689 6.071164 7.054553 22 C 6.073791 9.959842 11.624005 6.958081 7.965342 23 C 6.764638 10.225719 11.203595 6.762864 8.012631 24 C 6.297180 9.316327 9.898082 5.606456 7.152850 25 C 4.981850 7.997022 8.961803 4.468603 6.129295 26 C 5.268033 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344877 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611589 1.354404 4.068872 3.688157 3.682265 32 H 8.007339 6.918971 6.822151 4.796764 3.125431 33 H 6.776525 3.411434 5.104342 4.321777 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250554 35 H 2.845899 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746449 11.360292 6.573795 7.304328 38 H 6.770047 10.822190 12.672807 7.979099 8.813100 39 H 7.122440 9.755018 9.734872 5.794662 7.480986 40 H 4.926428 7.377007 7.951960 3.621730 5.633364 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597853 5.994216 6.125087 43 H 7.374414 2.555528 4.510091 5.769582 5.443735 44 H 4.150500 2.316473 6.159692 3.361969 2.072169 45 H 3.497452 3.846193 6.772740 2.721003 2.044632 46 H 4.208453 4.651661 5.471233 2.630915 5.190211 47 H 3.463496 4.388796 6.572844 3.945899 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195222 11.291070 7.632472 0.000000 10 C 1.321805 1.358184 5.750366 9.976993 0.000000 11 C 2.203530 1.322417 5.676950 11.357520 2.087278 12 C 2.435019 3.603345 3.376480 10.049093 3.473956 13 C 3.297843 4.422842 2.970392 10.011490 4.295835 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945896 3.172144 10.364897 6.792779 16 C 4.718321 6.437766 1.305080 8.894081 5.991818 17 C 6.039418 8.044839 2.306741 7.760517 7.355081 18 C 5.253648 7.379262 1.378673 6.862441 6.561262 19 C 8.261982 10.414800 6.486625 1.163221 9.128237 20 C 5.644382 7.883942 2.462906 5.393101 6.870773 21 C 6.556403 8.807968 3.732662 4.832395 7.737518 22 C 7.281650 9.533440 4.877858 3.510316 8.356343 23 C 7.207991 9.424050 5.089847 2.592209 8.192321 24 C 6.386271 8.563633 4.252127 3.510803 7.374407 25 C 5.553197 7.756058 2.871233 4.833460 6.673637 26 C 4.022936 4.382453 4.426896 11.345027 4.658957 27 C 4.396835 4.502878 5.181691 11.508518 4.787242 28 C 5.482395 5.080286 6.531171 12.821390 5.634367 29 C 6.175018 5.529949 7.207922 13.914760 6.305132 30 C 5.915497 5.427852 6.690447 13.789895 6.207702 31 C 4.908431 4.873104 5.365948 12.571723 5.433825 32 H 2.101074 2.151185 6.371528 9.685105 1.081949 33 H 3.232397 2.149346 6.170083 12.300237 3.147146 34 H 3.263001 5.058675 1.906683 8.163001 4.411190 35 H 5.086796 6.131013 3.322074 10.947747 6.144431 36 H 6.909620 8.932962 3.350806 7.717451 8.208695 37 H 6.923233 9.125732 4.073563 5.635903 8.126721 38 H 8.111463 10.342219 5.835936 3.493278 9.153622 39 H 6.646588 8.714954 4.891961 3.494491 7.516733 40 H 5.143617 7.243634 2.525539 5.647320 6.242449 41 H 4.188411 4.577620 4.923456 10.698696 4.595732 42 H 7.122863 6.256765 8.280927 14.915695 7.130738 43 H 6.712463 6.093351 7.452642 14.704489 6.974844 44 H 3.262904 3.954965 4.085785 10.978684 4.118101 45 H 2.525568 4.187327 2.767145 9.223506 3.752847 46 H 5.648030 6.985959 2.990060 9.638141 6.684031 47 H 6.642926 7.932711 3.470415 10.546503 7.753034 48 H 6.086534 6.954896 4.179173 11.326850 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214618 4.789570 4.817662 3.915579 4.672505 18 C 6.681403 4.387818 4.270030 3.670743 4.346644 19 C 10.395040 8.971959 8.927803 8.919857 9.263323 20 C 7.400802 5.369041 5.282673 4.933504 5.478242 21 C 8.387336 6.411912 6.528208 6.146267 6.769017 22 C 9.269582 7.492011 7.594774 7.344562 7.885158 23 C 9.276130 7.683369 7.628821 7.543307 7.934230 24 C 8.393973 6.839699 6.597741 6.599001 6.872918 25 C 7.415414 5.641231 5.342553 5.237038 5.562481 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752901 3.588085 2.534632 3.622768 3.664271 28 C 4.416897 4.729875 3.809715 4.770087 4.655185 29 C 4.715343 5.090188 4.354571 5.125929 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220191 6.637874 7.643570 33 H 1.081054 2.858610 3.601942 4.874273 5.925680 34 H 4.415402 2.666160 1.923663 2.470061 3.065412 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131700 5.747476 5.876953 4.951735 5.671632 37 H 8.626060 6.564983 6.820596 6.312871 7.046726 38 H 10.104610 8.352750 8.556315 8.275257 8.863515 39 H 8.646992 7.296860 6.938861 7.074686 7.214793 40 H 6.870149 5.155240 4.626965 4.613651 4.791242 41 H 4.048375 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012778 5.081097 4.701141 5.099710 5.346365 44 H 2.716853 1.091089 2.189667 2.811059 4.223245 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091923 4.227434 2.788686 2.170469 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424900 23 C 6.327695 5.206787 4.270244 1.428988 2.800893 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247887 5.756033 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519085 7.365225 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224539 7.967912 12.730617 9.097341 31 C 4.534388 6.862916 6.616150 11.491487 7.769958 32 H 6.778158 7.957520 7.075145 8.929989 7.175062 33 H 5.731464 7.623080 7.225663 11.307636 8.093146 34 H 2.422941 4.172674 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741411 2.729874 4.583036 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675959 3.408626 40 H 3.784554 4.035310 2.687867 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059200 9.629523 13.923769 10.616397 43 H 6.521880 8.787642 8.671976 13.627039 9.876251 44 H 3.379662 5.139467 5.008727 9.885167 6.130627 45 H 2.556774 3.927360 3.540328 8.132683 4.485842 46 H 2.766980 4.796046 4.187496 8.573703 5.083852 47 H 2.690402 4.482078 4.395359 9.435926 5.582072 48 H 3.436364 5.706834 5.403154 10.241442 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036263 9.077173 9.030881 7.922158 6.712045 27 C 8.697870 9.605005 9.358671 8.136348 7.052403 28 C 10.081116 10.988211 10.717049 9.472531 8.413230 29 C 10.846589 11.853363 11.708251 10.518029 9.377290 30 C 10.332274 11.439215 11.457123 10.361455 9.131466 31 C 8.978953 10.109908 10.189647 9.146672 7.884837 32 H 7.950986 8.403058 8.135540 7.371981 6.861323 33 H 9.105899 10.073208 10.138300 9.240128 8.181450 34 H 5.102806 5.998490 5.846030 4.729617 3.535353 35 H 6.804426 8.074362 8.403163 7.546263 6.171286 36 H 2.932183 4.252800 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247261 9.039765 8.662339 7.388251 6.405634 42 H 11.923645 12.919311 12.745115 11.534181 10.415444 43 H 11.065156 12.224295 12.324940 11.274813 10.012105 44 H 7.095105 8.253846 8.567162 7.791020 6.554655 45 H 5.426179 6.526763 6.825634 6.107261 4.917476 46 H 6.440605 7.428210 7.307453 6.150563 4.919981 47 H 6.779512 7.936332 8.091866 7.127197 5.814821 48 H 7.831911 8.934950 8.934948 7.822158 6.539944 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434903 7.196442 7.206176 33 H 3.175272 3.709765 4.123662 4.110912 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340638 9.143675 10.514309 11.166368 10.527561 38 H 10.055497 10.629002 12.014579 12.850472 12.390214 39 H 8.144265 8.173412 9.454856 10.592521 10.577956 40 H 5.893166 6.116860 7.454674 8.467402 8.313502 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470694 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042237 4.992266 0.000000 35 H 2.835494 7.123684 4.774896 3.474304 0.000000 36 H 7.861099 8.762345 8.544074 5.215457 5.207899 37 H 9.150496 8.406350 9.278405 5.631150 6.818187 38 H 11.044664 9.158197 10.911171 7.021972 8.942641 39 H 9.440855 7.425869 9.519182 5.018955 8.084041 40 H 7.126626 6.496801 7.598619 2.751835 5.630519 41 H 3.369662 5.280053 4.272452 3.172681 4.523885 42 H 3.390750 7.977499 4.877987 6.933499 6.066760 43 H 2.136516 7.994205 4.119915 6.556854 4.579254 44 H 2.813419 5.156331 2.673258 3.645019 2.556160 45 H 4.109557 4.603397 3.784962 2.558643 3.023080 46 H 4.246823 7.427319 6.271338 2.645505 3.063039 47 H 4.425966 8.601982 6.839904 3.873589 2.512080 48 H 3.062084 7.887291 5.749835 3.741398 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312179 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764226 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803780 10.085487 7.323713 5.425333 42 H 11.096164 12.249413 13.921805 11.567051 9.485210 43 H 9.734936 11.177495 13.144212 11.543317 9.235532 44 H 6.030346 7.107073 9.061102 8.306166 6.113441 45 H 4.832718 5.528830 7.345028 6.678453 4.606730 46 H 5.806964 6.876205 8.453110 6.377267 4.041468 47 H 5.372190 6.965000 8.865014 7.545878 5.158531 48 H 6.702985 8.111893 9.923971 8.087147 5.702620 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390403 6.054175 4.766647 4.410674 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538494 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607870182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000026 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000054 0.000000722 0.000000427 2 9 0.000000360 0.000001106 0.000000665 3 9 -0.000000442 0.000000293 -0.000000155 4 8 -0.000000107 -0.000000084 -0.000000155 5 7 0.000000708 -0.000000285 0.000000472 6 7 0.000000651 -0.000000492 0.000000113 7 7 0.000001315 -0.000000516 0.000000395 8 7 -0.000000157 0.000000074 -0.000000157 9 7 -0.000000440 -0.000002067 -0.000001197 10 6 0.000000938 -0.000000786 0.000000139 11 6 0.000000836 -0.000000240 0.000000520 12 6 0.000000615 0.000000238 0.000000329 13 6 -0.000000018 0.000000368 0.000000180 14 6 -0.000000200 0.000000586 0.000000165 15 6 -0.000000699 0.000000883 0.000000005 16 6 -0.000000177 0.000000467 0.000000203 17 6 -0.000000074 0.000000341 0.000000089 18 6 -0.000000140 -0.000000019 -0.000000083 19 6 -0.000000248 -0.000001772 -0.000000885 20 6 -0.000000178 -0.000000465 -0.000000393 21 6 -0.000000054 -0.000000638 -0.000000271 22 6 -0.000000172 -0.000001022 -0.000000497 23 6 -0.000000274 -0.000001332 -0.000000754 24 6 -0.000000449 -0.000001126 -0.000000831 25 6 -0.000000421 -0.000000695 -0.000000600 26 6 -0.000000033 0.000000517 0.000000212 27 6 -0.000000223 0.000000303 0.000000038 28 6 -0.000000351 0.000000560 0.000000042 29 6 -0.000000110 0.000000881 0.000000325 30 6 0.000000060 0.000001083 0.000000602 31 6 0.000000061 0.000000948 0.000000432 32 1 0.000001054 -0.000001170 0.000000072 33 1 0.000000921 0.000000232 0.000000572 34 1 -0.000000176 -0.000000161 -0.000000115 35 1 -0.000000028 0.000000976 0.000000412 36 1 0.000000008 0.000000314 0.000000144 37 1 0.000000150 -0.000000477 -0.000000106 38 1 0.000000027 -0.000001184 -0.000000490 39 1 -0.000000608 -0.000001339 -0.000000974 40 1 -0.000000507 -0.000000609 -0.000000558 41 1 -0.000000360 0.000000022 -0.000000173 42 1 -0.000000181 0.000001030 0.000000363 43 1 0.000000196 0.000001398 0.000000732 44 1 0.000000666 0.000000479 0.000000629 45 1 0.000000553 0.000000064 0.000000309 46 1 -0.000000814 0.000000544 -0.000000221 47 1 -0.000000814 0.000001055 0.000000000 48 1 -0.000000718 0.000000996 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000616 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 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= -1.32D-11 DEPred=-1.62D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00254 0.00307 0.00400 0.00512 Eigenvalues --- 0.00797 0.00943 0.01199 0.01438 0.01627 Eigenvalues --- 0.01798 0.01924 0.02044 0.02069 0.02084 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02247 0.02253 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02510 0.03125 0.04639 0.04650 Eigenvalues --- 0.04893 0.05113 0.05455 0.05540 0.05582 Eigenvalues --- 0.05765 0.06015 0.06623 0.06725 0.07152 Eigenvalues --- 0.07425 0.08539 0.08577 0.09869 0.12619 Eigenvalues --- 0.15021 0.15577 0.15809 0.15890 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16105 0.16192 0.16885 0.18444 Eigenvalues --- 0.18919 0.19326 0.20750 0.22008 0.22097 Eigenvalues --- 0.22358 0.22965 0.23064 0.23376 0.23873 Eigenvalues --- 0.23986 0.24607 0.24770 0.24863 0.24976 Eigenvalues --- 0.25084 0.25132 0.25821 0.26157 0.26661 Eigenvalues --- 0.27443 0.29410 0.29436 0.29561 0.31169 Eigenvalues --- 0.32465 0.33479 0.34435 0.34476 0.34521 Eigenvalues --- 0.34580 0.34690 0.34819 0.35310 0.35351 Eigenvalues --- 0.35414 0.35445 0.35475 0.35491 0.35619 Eigenvalues --- 0.35697 0.35963 0.36033 0.36365 0.36881 Eigenvalues --- 0.39761 0.40398 0.40990 0.41827 0.42337 Eigenvalues --- 0.42868 0.44227 0.45367 0.45716 0.46545 Eigenvalues --- 0.46742 0.46818 0.47509 0.47530 0.47944 Eigenvalues --- 0.48045 0.48392 0.49089 0.50746 0.51438 Eigenvalues --- 0.52372 0.53699 0.54122 0.56087 0.59263 Eigenvalues --- 0.63617 0.67570 1.25989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.73841405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85414339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.758657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817318 2.790000 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428166 4.480961 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125979 10.941475 5.938237 7 7 0 2.680519 12.652098 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972101 10 6 0 3.039770 11.828151 5.583330 11 6 0 1.458938 12.232366 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277681 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362684 10.063655 22 6 0 0.820002 5.786792 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325435 5.920788 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885206 6.083316 33 1 0 0.800421 12.633035 3.523717 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020705 6.776027 10.485695 38 1 0 0.630804 5.739475 11.979769 39 1 0 3.190808 4.948461 8.607671 40 1 0 1.513917 5.969646 7.105314 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462829 10.805709 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371623 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447158 3.883777 5.610027 2.852690 0.000000 6 N 5.939288 5.185769 6.194630 3.086518 1.350509 7 N 7.633138 5.325282 5.678064 4.516449 2.192197 8 N 2.556046 5.270918 7.405864 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010799 10.179478 10 C 7.219427 5.844016 6.182428 4.074442 2.083233 11 C 6.595989 4.017813 5.281637 3.827846 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241450 7.976193 9.179788 20 C 3.982842 7.642769 9.471576 4.748526 6.060818 21 C 4.699232 8.734583 10.828701 6.071180 7.054586 22 C 6.073791 9.959857 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203590 6.762862 8.012619 24 C 6.297183 9.316314 9.898063 5.606437 7.152803 25 C 4.981852 7.997008 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007337 6.918983 6.822181 4.796761 3.125431 33 H 6.776551 3.411446 5.104300 4.321750 2.136015 34 H 4.098935 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605827 6.040634 6.851351 37 H 4.423415 8.746483 11.360317 6.573825 7.304392 38 H 6.770045 10.822214 12.672825 7.979120 8.813144 39 H 7.122443 9.754993 9.734839 5.794629 7.480911 40 H 4.926433 7.376979 7.951924 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150522 2.316473 6.159690 3.361969 2.072170 45 H 3.497462 3.846188 6.772742 2.721005 2.044631 46 H 4.208446 4.651658 5.471225 2.630917 5.190208 47 H 3.463484 4.388795 6.572839 3.945900 5.962666 48 H 4.611361 3.467376 4.882058 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195198 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435018 3.603345 3.376481 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261959 10.414767 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281667 9.533459 4.877861 3.510316 8.356358 23 C 7.207971 9.424022 5.089848 2.592209 8.192291 24 C 6.386211 8.563559 4.252124 3.510804 7.374332 25 C 5.553136 7.755988 2.871228 4.833460 6.673564 26 C 4.022951 4.382452 4.426895 11.345025 4.658967 27 C 4.396857 4.502872 5.181689 11.508515 4.787255 28 C 5.482419 5.080284 6.531169 12.821386 5.634386 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915514 5.427864 6.690447 13.789893 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685058 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262998 5.058655 1.906682 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350807 7.717456 8.208696 37 H 6.923291 9.125802 4.073572 5.635902 8.126783 38 H 8.111502 10.342264 5.835941 3.493278 9.153662 39 H 6.646499 8.714842 4.891956 3.494492 7.516620 40 H 5.143517 7.243522 2.525530 5.647320 6.242335 41 H 4.188432 4.577606 4.923453 10.698692 4.595741 42 H 7.122885 6.256772 8.280926 14.915691 7.130760 43 H 6.712478 6.093367 7.452643 14.704488 6.974863 44 H 3.262901 3.954970 4.085791 10.978685 4.118102 45 H 2.525562 4.187328 2.767146 9.223508 3.752843 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086542 6.954890 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395018 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369047 5.282674 4.933505 5.478243 21 C 8.387369 6.411946 6.528226 6.146273 6.769012 22 C 9.269606 7.492038 7.594788 7.344567 7.885155 23 C 9.276113 7.683370 7.628821 7.543309 7.934235 24 C 8.393915 6.839673 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588086 2.534632 3.622767 3.664267 28 C 4.416884 4.729876 3.809715 4.770087 4.655180 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626131 6.565042 6.820629 6.312882 7.046718 38 H 10.104658 8.352791 8.556338 8.275264 8.863509 39 H 8.646900 7.296815 6.938832 7.074679 7.214809 40 H 6.870053 5.155183 4.626926 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176490 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788686 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236015 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769960 32 H 6.778149 7.957512 7.075129 8.929944 7.175038 33 H 5.731468 7.623101 7.225669 11.307618 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885170 6.130637 45 H 2.556776 3.927373 3.540337 8.132686 4.485850 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482068 4.395357 9.435932 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030880 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052383 28 C 10.081130 10.988223 10.717046 9.472513 8.413211 29 C 10.846604 11.853376 11.708249 10.518012 9.377273 30 C 10.332291 11.439229 11.457123 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884821 32 H 7.951005 8.403067 8.135501 7.371895 6.861243 33 H 9.105936 10.073236 10.138287 9.240076 8.181399 34 H 5.102821 5.998502 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274799 10.012090 44 H 7.095143 8.253877 8.567167 7.791000 6.554633 45 H 5.426217 6.526794 6.825639 6.107238 4.917450 46 H 6.440600 7.428207 7.307459 6.150578 4.919996 47 H 6.779498 7.936322 8.091871 7.127215 5.814841 48 H 7.831908 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434929 7.196470 7.206199 33 H 3.175250 3.709729 4.123626 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143703 10.514336 11.166397 10.527592 38 H 10.055520 10.629022 12.014599 12.850493 12.390237 39 H 8.144235 8.173380 9.454824 10.592490 10.577927 40 H 5.893130 6.116822 7.454638 8.467369 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653381 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926268 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544100 5.215459 5.207898 37 H 9.150529 8.406407 9.278479 5.631177 6.818200 38 H 11.044687 9.158234 10.911221 7.021990 8.942649 39 H 9.440828 7.425743 9.519097 5.018926 8.084033 40 H 7.126594 6.496679 7.598530 2.751788 5.630509 41 H 3.369662 5.280070 4.272412 3.172680 4.523885 42 H 3.390750 7.977529 4.877961 6.933499 6.066762 43 H 2.136516 7.994228 4.119914 6.556854 4.579256 44 H 2.813417 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023074 46 H 4.246819 7.427318 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749818 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323678 5.425291 42 H 11.096166 12.249442 13.921826 11.567021 9.485178 43 H 9.734942 11.177528 13.144236 11.543290 9.235503 44 H 6.030368 7.107136 9.061147 8.306127 6.113394 45 H 4.832732 5.528894 7.345073 6.678412 4.606675 46 H 5.806957 6.876195 8.453103 6.377288 4.041496 47 H 5.372178 6.964975 8.864997 7.545907 5.158568 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054171 4.766650 4.410676 47 H 4.896078 6.869822 5.981176 4.904675 4.824806 48 H 3.557382 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610248535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000028 -0.000008 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1352 736. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000745 0.000000332 2 9 0.000000294 0.000001115 0.000000689 3 9 -0.000000504 0.000000333 -0.000000136 4 8 -0.000000114 -0.000000044 -0.000000287 5 7 0.000000601 0.000000012 0.000000096 6 7 0.000001086 -0.000000764 0.000000473 7 7 0.000000763 -0.000000694 0.000000328 8 7 -0.000000240 0.000000078 -0.000000072 9 7 -0.000000475 -0.000002041 -0.000001228 10 6 0.000000951 -0.000000771 0.000000125 11 6 0.000001157 0.000000132 0.000000467 12 6 0.000000433 -0.000000037 0.000000331 13 6 0.000000110 0.000000423 0.000000154 14 6 -0.000000197 0.000000601 0.000000231 15 6 -0.000000650 0.000000811 0.000000010 16 6 -0.000000158 0.000000524 0.000000002 17 6 0.000000029 0.000000354 0.000000033 18 6 -0.000000146 -0.000000154 0.000000181 19 6 -0.000000080 -0.000001900 -0.000000738 20 6 -0.000000187 -0.000000454 -0.000000277 21 6 -0.000000026 -0.000000596 -0.000000470 22 6 -0.000000135 -0.000000989 -0.000000517 23 6 -0.000000480 -0.000001216 -0.000000821 24 6 -0.000000500 -0.000001136 -0.000000969 25 6 -0.000000448 -0.000000744 -0.000000500 26 6 0.000000010 0.000000514 0.000000243 27 6 -0.000000181 0.000000328 -0.000000048 28 6 -0.000000311 0.000000491 0.000000142 29 6 -0.000000103 0.000000898 0.000000307 30 6 0.000000099 0.000001099 0.000000472 31 6 0.000000058 0.000000957 0.000000501 32 1 0.000001038 -0.000001182 0.000000074 33 1 0.000000965 0.000000142 0.000000692 34 1 -0.000000235 -0.000000179 -0.000000014 35 1 -0.000000047 0.000000992 0.000000402 36 1 0.000000084 0.000000298 0.000000174 37 1 0.000000171 -0.000000403 -0.000000103 38 1 0.000000080 -0.000001157 -0.000000464 39 1 -0.000000611 -0.000001403 -0.000000943 40 1 -0.000000541 -0.000000649 -0.000000591 41 1 -0.000000367 0.000000045 -0.000000191 42 1 -0.000000181 0.000001025 0.000000373 43 1 0.000000175 0.000001401 0.000000743 44 1 0.000000660 0.000000497 0.000000538 45 1 0.000000546 0.000000075 0.000000431 46 1 -0.000000837 0.000000553 -0.000000234 47 1 -0.000000832 0.000001054 0.000000008 48 1 -0.000000721 0.000001014 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000622 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 0.000000066 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= -1.73D-11 DEPred=-1.76D-11 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00273 0.00302 0.00402 0.00476 Eigenvalues --- 0.00804 0.00949 0.01220 0.01434 0.01628 Eigenvalues --- 0.01798 0.01924 0.02045 0.02069 0.02085 Eigenvalues --- 0.02129 0.02143 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02254 0.02267 0.02301 0.02401 Eigenvalues --- 0.02486 0.02510 0.03129 0.04642 0.04653 Eigenvalues --- 0.04930 0.05117 0.05446 0.05539 0.05584 Eigenvalues --- 0.05723 0.06041 0.06668 0.06723 0.07151 Eigenvalues --- 0.07423 0.08537 0.08570 0.09887 0.12616 Eigenvalues --- 0.15030 0.15584 0.15823 0.15884 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16019 0.16106 0.16190 0.16877 0.18514 Eigenvalues --- 0.18945 0.19322 0.20806 0.22015 0.22163 Eigenvalues --- 0.22437 0.22966 0.23104 0.23365 0.23875 Eigenvalues --- 0.23984 0.24612 0.24775 0.24864 0.24976 Eigenvalues --- 0.25085 0.25129 0.25817 0.26170 0.26635 Eigenvalues --- 0.27450 0.29395 0.29435 0.29556 0.31160 Eigenvalues --- 0.32486 0.33469 0.34446 0.34486 0.34524 Eigenvalues --- 0.34601 0.34692 0.34821 0.35318 0.35358 Eigenvalues --- 0.35415 0.35446 0.35476 0.35491 0.35630 Eigenvalues --- 0.35702 0.35963 0.36028 0.36382 0.36882 Eigenvalues --- 0.39776 0.40405 0.41074 0.41848 0.42340 Eigenvalues --- 0.42883 0.44261 0.45366 0.45744 0.46542 Eigenvalues --- 0.46752 0.46821 0.47498 0.47526 0.47940 Eigenvalues --- 0.48036 0.48394 0.49101 0.50752 0.51501 Eigenvalues --- 0.52491 0.53726 0.54140 0.56072 0.59260 Eigenvalues --- 0.63561 0.67611 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.44826837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81334138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.036263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979610 6.699425 2 9 0 -1.992927 10.817306 2.789998 3 9 0 2.391733 9.344678 -0.041135 4 8 0 1.083770 8.428165 4.480963 5 7 0 1.110804 11.214844 5.090535 6 7 0 2.125982 10.941483 5.938216 7 7 0 2.680473 12.652144 4.565145 8 7 0 -0.489385 7.380076 6.492346 9 7 0 3.766327 4.199533 11.972100 10 6 0 3.039753 11.828182 5.583313 11 6 0 1.458895 12.232397 4.281689 12 6 0 -0.109657 10.439071 5.114310 13 6 0 -0.053138 9.196321 4.182763 14 6 0 -1.352555 8.344638 4.379810 15 6 0 -1.369916 7.119539 3.456022 16 6 0 -1.475385 7.895767 5.810363 17 6 0 -2.183651 7.277692 8.054407 18 6 0 -0.864061 7.030349 7.772208 19 6 0 2.981150 4.681585 11.262025 20 6 0 0.123595 6.433521 8.681911 21 6 0 -0.110582 6.362746 10.063663 22 6 0 0.820029 5.786847 10.912815 23 6 0 2.016292 5.273456 10.389817 24 6 0 2.265839 5.345406 9.012158 25 6 0 1.325402 5.920714 8.171868 26 6 0 0.072060 9.645870 2.730915 27 6 0 1.188592 9.284529 1.974893 28 6 0 1.303376 9.709079 0.659855 29 6 0 0.339657 10.492828 0.044276 30 6 0 -0.778884 10.860404 0.785719 31 6 0 -0.891556 10.436084 2.100026 32 1 0 3.997554 11.885243 6.083287 33 1 0 0.800361 12.633071 3.523750 34 1 0 0.898009 7.980127 5.330226 35 1 0 -2.210834 8.979653 4.144125 36 1 0 -2.733844 7.070080 8.960991 37 1 0 -1.020646 6.776148 10.485707 38 1 0 0.630856 5.739582 11.979784 39 1 0 3.190744 4.948324 8.607655 40 1 0 1.513860 5.969524 7.105298 41 1 0 1.961111 8.671652 2.422047 42 1 0 0.462841 10.805720 -0.986423 43 1 0 -1.565311 11.471703 0.356969 44 1 0 -0.941801 11.087773 4.836467 45 1 0 -0.251479 10.115227 6.146731 46 1 0 -0.490333 6.497003 3.635666 47 1 0 -2.265399 6.519770 3.637629 48 1 0 -1.371599 7.427545 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927677 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638880 4.246577 4.795845 0.000000 5 N 5.447142 3.883768 5.610022 2.852698 0.000000 6 N 5.939286 5.185760 6.194598 3.086512 1.350509 7 N 7.633120 5.325264 5.678073 4.516474 2.192197 8 N 2.556047 5.270917 7.405867 2.760248 4.385330 9 N 9.349188 12.699406 13.140770 9.010803 10.179505 10 C 7.219421 5.844001 6.182406 4.074452 2.083232 11 C 6.595965 4.017798 5.281658 3.827873 1.345665 12 C 4.088676 3.015326 5.833803 2.422630 1.446345 13 C 4.036796 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715537 3.808571 5.597441 2.963710 5.059360 16 C 1.737195 4.233893 7.161981 2.932580 4.268817 17 C 1.714620 6.346593 9.525984 4.976860 5.927827 18 C 2.543211 6.359072 8.775229 4.071883 5.348033 19 C 8.188816 11.582908 12.241457 7.976197 9.179812 20 C 3.982842 7.642766 9.471579 4.748527 6.060826 21 C 4.699233 8.734560 10.828686 6.071160 7.054547 22 C 6.073792 9.959839 11.624002 6.958078 7.965340 23 C 6.764638 10.225720 11.203596 6.762865 8.012639 24 C 6.297179 9.316332 9.898088 5.606463 7.152869 25 C 4.981849 7.997027 8.961808 4.468610 6.129312 26 C 5.268032 2.374853 3.627100 2.359879 3.018025 27 C 6.424978 3.624343 2.348518 2.650421 3.665978 28 C 7.595434 4.078148 1.344877 4.036066 4.683519 29 C 7.844183 3.617350 2.352990 4.949821 5.155648 30 C 6.931962 2.343692 3.610253 4.800010 4.714658 31 C 5.611586 1.354404 4.068872 3.688157 3.682263 32 H 8.007337 6.918967 6.822146 4.796766 3.125431 33 H 6.776516 3.411429 5.104351 4.321783 2.136015 34 H 4.098934 4.781198 5.739750 0.978006 3.250558 35 H 2.845899 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257535 10.605829 6.040631 6.851336 37 H 4.423418 8.746440 11.360285 6.573787 7.304312 38 H 6.770048 10.822185 12.672802 7.979094 8.813092 39 H 7.122439 9.755026 9.734881 5.794672 7.481013 40 H 4.926426 7.377015 7.951970 3.621744 5.633392 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877643 4.504696 2.597853 5.994216 6.125085 43 H 7.374411 2.555528 4.510091 5.769582 5.443732 44 H 4.150490 2.316474 6.159694 3.361969 2.072169 45 H 3.497447 3.846194 6.772739 2.721002 2.044632 46 H 4.208456 4.651663 5.471235 2.630915 5.190213 47 H 3.463502 4.388797 6.572844 3.945899 5.962667 48 H 4.611371 3.467382 4.882060 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453181 6.446456 0.000000 9 N 9.195236 11.291089 7.632473 0.000000 10 C 1.321805 1.358184 5.750373 9.977013 0.000000 11 C 2.203531 1.322417 5.676955 11.357533 2.087278 12 C 2.435020 3.603345 3.376481 10.049098 3.473957 13 C 3.297843 4.422844 2.970393 10.011492 4.295836 14 C 4.612207 5.903750 2.477550 10.051255 5.733748 15 C 5.743679 6.945899 3.172141 10.364893 6.792780 16 C 4.718323 6.437767 1.305080 8.894081 5.991820 17 C 6.039418 8.044836 2.306741 7.760517 7.355080 18 C 5.253652 7.379265 1.378673 6.862442 6.561267 19 C 8.261996 10.414817 6.486625 1.163221 9.128255 20 C 5.644390 7.883949 2.462906 5.393102 6.870782 21 C 6.556399 8.807963 3.732661 4.832395 7.737515 22 C 7.281650 9.533439 4.877857 3.510317 8.356344 23 C 7.208003 9.424064 5.089847 2.592210 8.192337 24 C 6.386294 8.563659 4.252128 3.510804 7.374435 25 C 5.553219 7.756082 2.871234 4.833460 6.673663 26 C 4.022933 4.382453 4.426896 11.345029 4.658955 27 C 4.396831 4.502881 5.181692 11.508521 4.787240 28 C 5.482390 5.080287 6.531171 12.821393 5.634363 29 C 6.175012 5.529947 7.207922 13.914762 6.305127 30 C 5.915492 5.427849 6.690447 13.789897 6.207697 31 C 4.908428 4.873101 5.365948 12.571725 5.433821 32 H 2.101074 2.151185 6.371536 9.685128 1.081949 33 H 3.232397 2.149346 6.170086 12.300249 3.147146 34 H 3.263005 5.058683 1.906684 8.163003 4.411196 35 H 5.086797 6.131013 3.322074 10.947748 6.144431 36 H 6.909619 8.932957 3.350806 7.717450 8.208694 37 H 6.923219 9.125714 4.073561 5.635904 8.126706 38 H 8.111456 10.342211 5.835935 3.493278 9.153615 39 H 6.646622 8.714993 4.891963 3.494491 7.516774 40 H 5.143651 7.243671 2.525541 5.647321 6.242488 41 H 4.188407 4.577626 4.923457 10.698699 4.595732 42 H 7.122857 6.256762 8.280927 14.915697 7.130732 43 H 6.712458 6.093346 7.452642 14.704492 6.974838 44 H 3.262905 3.954964 4.085784 10.978688 4.118101 45 H 2.525569 4.187327 2.767146 9.223509 3.752847 46 H 5.648030 6.985964 2.990057 9.638135 6.684033 47 H 6.642927 7.932713 3.470413 10.546498 7.753036 48 H 6.086532 6.954897 4.179171 11.326846 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393197 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901289 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969528 2.522561 1.504346 2.481245 17 C 7.214613 4.789566 4.817661 3.915579 4.672507 18 C 6.681404 4.387817 4.270030 3.670742 4.346643 19 C 10.395053 8.971964 8.927805 8.919857 9.263320 20 C 7.400807 5.369042 5.282673 4.933504 5.478240 21 C 8.387329 6.411905 6.528203 6.146266 6.769016 22 C 9.269579 7.492007 7.594771 7.344561 7.885157 23 C 9.276141 7.683372 7.628823 7.543307 7.934226 24 C 8.393994 6.839709 6.597747 6.599002 6.872912 25 C 7.415434 5.641241 5.342559 5.237038 5.562475 26 C 3.319388 2.518484 1.525002 2.538029 2.997903 27 C 3.752905 3.588085 2.534632 3.622768 3.664271 28 C 4.416900 4.729875 3.809715 4.770088 4.655185 29 C 4.715343 5.090188 4.354571 5.125929 5.093301 30 C 4.371708 4.400237 3.851725 4.424440 4.633994 31 C 3.675733 3.114046 2.564712 3.127951 3.614833 32 H 3.132262 4.460887 5.220191 6.637875 7.643572 33 H 1.081054 2.858610 3.601945 4.874273 5.925683 34 H 4.415408 2.666161 1.923664 2.470061 3.065410 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131694 5.747470 5.876951 4.951735 5.671634 37 H 8.626043 6.564968 6.820588 6.312868 7.046728 38 H 10.104601 8.352741 8.556310 8.275255 8.863515 39 H 8.647023 7.296877 6.938870 7.074687 7.214785 40 H 6.870180 5.155258 4.626977 4.613653 4.791233 41 H 4.048381 3.828854 2.726278 3.862662 3.817578 42 H 5.548021 6.138495 5.438463 6.176491 6.056586 43 H 5.012774 5.081097 4.701141 5.099710 5.346366 44 H 2.716852 1.091089 2.189667 2.811057 4.223244 45 H 3.299420 1.091275 2.177360 2.733014 4.179110 46 H 6.091928 4.227434 2.788687 2.170469 1.092470 47 H 6.849766 4.710491 3.514996 2.171235 1.092975 48 H 5.883061 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371908 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028507 2.502837 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452345 2.424900 23 C 6.327695 5.206787 4.270244 1.428989 2.800892 24 C 5.545501 4.944591 3.764676 2.452393 2.425339 25 C 4.161964 3.764126 2.486919 3.718335 1.402660 26 C 3.865288 6.247885 5.756033 10.290130 6.762854 27 C 4.871988 7.236015 6.550082 10.519087 7.365226 28 C 6.126773 8.529384 7.903097 11.853128 8.744973 29 C 6.579275 8.992573 8.553282 12.906817 9.546381 30 C 5.875478 8.224538 7.967911 12.730619 9.097341 31 C 4.534387 6.862915 6.616150 11.491489 7.769958 32 H 6.778161 7.957521 7.075151 8.930010 7.175073 33 H 5.731463 7.623074 7.225662 11.307646 8.093148 34 H 2.422941 4.172673 3.157569 7.099725 3.771670 35 H 2.119445 4.264706 4.333194 9.802785 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828993 2.741414 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648070 2.675522 3.408054 39 H 6.187489 5.883550 4.634031 2.675960 3.408626 40 H 3.784554 4.035307 2.687867 4.592397 2.152636 41 H 4.887964 7.130614 6.268947 9.752247 6.897216 42 H 7.643353 10.059200 9.629523 13.923771 10.616397 43 H 6.521880 8.787640 8.671975 13.627041 9.876251 44 H 3.379658 5.139460 5.008724 9.885170 6.130626 45 H 2.556774 3.927355 3.540326 8.132687 4.485842 46 H 2.766980 4.796048 4.187495 8.573698 5.083849 47 H 2.690402 4.482082 4.395359 9.435922 5.582071 48 H 3.436364 5.706836 5.403153 10.241438 6.526124 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036259 9.077170 9.030882 7.922163 6.712051 27 C 8.697866 9.605002 9.358672 8.136354 7.052409 28 C 10.081113 10.988208 10.717050 9.472536 8.413236 29 C 10.846585 11.853360 11.708252 10.518034 9.377295 30 C 10.332270 11.439213 11.457125 10.361460 9.131471 31 C 8.978949 10.109905 10.189649 9.146677 7.884842 32 H 7.950984 8.403061 8.135559 7.372014 6.861353 33 H 9.105891 10.073204 10.138308 9.240147 8.181467 34 H 5.102803 5.998488 5.846031 4.729623 3.535360 35 H 6.804425 8.074361 8.403164 7.546264 6.171287 36 H 2.932185 4.252801 5.275717 5.289040 4.291997 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247257 9.039763 8.662340 7.388257 6.405640 42 H 11.923642 12.919308 12.745116 11.534186 10.415449 43 H 11.065152 12.224292 12.324942 11.274818 10.012110 44 H 7.095096 8.253840 8.567164 7.791029 6.554663 45 H 5.426171 6.526757 6.825637 6.107271 4.917486 46 H 6.440604 7.428208 7.307448 6.150555 4.919973 47 H 6.779514 7.936333 8.091862 7.127188 5.814813 48 H 7.831910 8.934949 8.934944 7.822152 6.539939 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626961 5.615415 6.434898 7.196436 7.206170 33 H 3.175276 3.709773 4.123670 4.110916 3.623973 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002186 5.059986 4.106896 36 H 7.302167 8.312331 9.600642 10.033415 9.220819 37 H 8.340630 9.143668 10.514301 11.166360 10.527553 38 H 10.055492 10.628997 12.014574 12.850467 12.390209 39 H 8.144274 8.173422 9.454865 10.592530 10.577964 40 H 5.893177 6.116871 7.454684 8.467411 8.313511 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997358 4.938189 4.996117 4.060394 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324188 3.653390 4.731836 5.436320 5.219649 47 H 4.007287 4.726377 5.636930 5.956818 5.402242 48 H 2.666390 3.192214 3.926271 4.231997 3.842711 31 32 33 34 35 31 C 0.000000 32 H 6.470690 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042243 4.992272 0.000000 35 H 2.835494 7.123684 4.774894 3.474304 0.000000 36 H 7.861097 8.762345 8.544066 5.215457 5.207899 37 H 9.150488 8.406336 9.278386 5.631143 6.818185 38 H 11.044659 9.158192 10.911161 7.021968 8.942640 39 H 9.440864 7.425915 9.519210 5.018964 8.084043 40 H 7.126635 6.496843 7.598646 2.751849 5.630521 41 H 3.369662 5.280051 4.272462 3.172680 4.523885 42 H 3.390750 7.977492 4.877991 6.933499 6.066760 43 H 2.136516 7.994198 4.119913 6.556854 4.579253 44 H 2.813420 5.156331 2.673256 3.645019 2.556159 45 H 4.109558 4.603397 3.784961 2.558643 3.023082 46 H 4.246826 7.427322 6.271343 2.645502 3.063039 47 H 4.425967 8.601984 6.839905 3.873587 2.512079 48 H 3.062085 7.887290 5.749838 3.741396 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712169 2.456459 0.000000 39 H 6.302970 4.960224 4.307014 0.000000 40 H 4.764222 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803773 10.085482 7.323723 5.425345 42 H 11.096163 12.249406 13.921800 11.567060 9.485219 43 H 9.734934 11.177487 13.144207 11.543325 9.235540 44 H 6.030338 7.107056 9.061092 8.306180 6.113456 45 H 4.832713 5.528813 7.345018 6.678468 4.606748 46 H 5.806965 6.876206 8.453109 6.377257 4.041456 47 H 5.372194 6.965006 8.865018 7.545866 5.158517 48 H 6.702987 8.111894 9.923971 8.087140 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482629 5.996550 4.538950 0.000000 45 H 4.566479 7.202008 6.089953 1.771774 0.000000 46 H 3.494502 6.390406 6.054178 4.766646 4.410674 47 H 4.896082 6.869826 5.981178 4.904669 4.824808 48 H 3.557382 5.128043 4.538496 4.413757 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722055 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1605928070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000032 0.000011 -0.000018 Rot= 1.000000 -0.000001 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000019 0.000000707 0.000000483 2 9 0.000000398 0.000001088 0.000000644 3 9 -0.000000404 0.000000281 -0.000000186 4 8 -0.000000072 -0.000000094 -0.000000246 5 7 0.000000772 -0.000000299 0.000000538 6 7 0.000000560 -0.000000413 0.000000056 7 7 0.000001442 -0.000000435 0.000000299 8 7 -0.000000191 0.000000094 -0.000000188 9 7 -0.000000445 -0.000002071 -0.000001201 10 6 0.000000887 -0.000000900 0.000000211 11 6 0.000000657 -0.000000369 0.000000597 12 6 0.000000730 0.000000254 0.000000285 13 6 -0.000000015 0.000000480 0.000000181 14 6 -0.000000211 0.000000499 0.000000148 15 6 -0.000000713 0.000000912 0.000000019 16 6 -0.000000119 0.000000432 0.000000270 17 6 -0.000000095 0.000000383 0.000000039 18 6 -0.000000101 -0.000000028 -0.000000105 19 6 -0.000000347 -0.000001690 -0.000000979 20 6 -0.000000166 -0.000000454 -0.000000436 21 6 -0.000000039 -0.000000657 -0.000000281 22 6 -0.000000056 -0.000001080 -0.000000520 23 6 -0.000000281 -0.000001338 -0.000000734 24 6 -0.000000470 -0.000001122 -0.000000735 25 6 -0.000000410 -0.000000689 -0.000000571 26 6 -0.000000022 0.000000499 0.000000199 27 6 -0.000000226 0.000000291 0.000000062 28 6 -0.000000409 0.000000580 0.000000063 29 6 -0.000000083 0.000000879 0.000000304 30 6 0.000000050 0.000001074 0.000000647 31 6 0.000000016 0.000000965 0.000000431 32 1 0.000001088 -0.000001156 0.000000078 33 1 0.000000924 0.000000271 0.000000554 34 1 -0.000000198 -0.000000188 -0.000000023 35 1 -0.000000021 0.000001000 0.000000411 36 1 -0.000000013 0.000000305 0.000000157 37 1 0.000000135 -0.000000487 -0.000000092 38 1 0.000000023 -0.000001190 -0.000000509 39 1 -0.000000620 -0.000001324 -0.000000964 40 1 -0.000000497 -0.000000611 -0.000000552 41 1 -0.000000371 0.000000025 -0.000000167 42 1 -0.000000181 0.000001030 0.000000360 43 1 0.000000194 0.000001399 0.000000727 44 1 0.000000671 0.000000474 0.000000642 45 1 0.000000550 0.000000085 0.000000284 46 1 -0.000000808 0.000000552 -0.000000218 47 1 -0.000000814 0.000001044 -0.000000008 48 1 -0.000000718 0.000000993 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000061 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=-3.04D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00254 0.00307 0.00400 0.00515 Eigenvalues --- 0.00796 0.00943 0.01196 0.01442 0.01626 Eigenvalues --- 0.01798 0.01924 0.02044 0.02069 0.02084 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02249 0.02253 0.02267 0.02301 0.02398 Eigenvalues --- 0.02486 0.02510 0.03124 0.04640 0.04648 Eigenvalues --- 0.04889 0.05113 0.05456 0.05540 0.05581 Eigenvalues --- 0.05765 0.06019 0.06622 0.06723 0.07156 Eigenvalues --- 0.07427 0.08538 0.08579 0.09866 0.12618 Eigenvalues --- 0.15007 0.15570 0.15813 0.15897 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16105 0.16198 0.16887 0.18454 Eigenvalues --- 0.18915 0.19331 0.20738 0.22006 0.22079 Eigenvalues --- 0.22355 0.22968 0.23064 0.23377 0.23871 Eigenvalues --- 0.23984 0.24606 0.24771 0.24862 0.24979 Eigenvalues --- 0.25083 0.25133 0.25821 0.26159 0.26662 Eigenvalues --- 0.27441 0.29421 0.29436 0.29561 0.31172 Eigenvalues --- 0.32449 0.33489 0.34430 0.34476 0.34521 Eigenvalues --- 0.34582 0.34690 0.34819 0.35310 0.35352 Eigenvalues --- 0.35415 0.35447 0.35477 0.35491 0.35619 Eigenvalues --- 0.35696 0.35963 0.36033 0.36365 0.36899 Eigenvalues --- 0.39758 0.40400 0.41028 0.41842 0.42335 Eigenvalues --- 0.42862 0.44226 0.45366 0.45688 0.46534 Eigenvalues --- 0.46740 0.46820 0.47510 0.47547 0.47936 Eigenvalues --- 0.48032 0.48422 0.49083 0.50738 0.51422 Eigenvalues --- 0.52391 0.53702 0.54127 0.56093 0.59270 Eigenvalues --- 0.63647 0.67583 1.26008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.76029327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86764841D-03 Quartic linear search produced a step of -0.76740. Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 -0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 -0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 -0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 -0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 -0.00000 0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 -0.00000 0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 -0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 -0.00000 0.00000 0.00000 2.06186 R20 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R21 2.95951 0.00000 -0.00000 0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 0.00000 2.59253 R30 2.04205 0.00000 -0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 -0.00000 0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 -0.00000 0.00000 -0.00000 2.61763 R36 2.05036 0.00000 -0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 -0.00000 0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 -0.00000 0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 0.00000 2.61950 R41 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 -0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R51 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 0.00000 1.56435 A2 1.85589 -0.00000 -0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 -0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 -0.00000 0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 -0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 -0.00000 0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 0.00000 2.14612 A14 2.20849 -0.00000 -0.00000 0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 -0.00000 0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 -0.00000 0.00000 1.89703 A17 1.85916 -0.00000 -0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 -0.00000 0.00000 1.92892 A19 1.91187 0.00000 -0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 -0.00000 0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 -0.00000 0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 -0.00000 0.00000 1.92579 A23 1.87233 0.00000 -0.00000 0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 -0.00000 0.00000 0.00000 1.92646 A27 1.94746 -0.00000 -0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A29 1.88425 0.00000 -0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 -0.00000 0.00000 0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 -0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 -0.00000 0.00000 1.93113 A36 1.89613 0.00000 -0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 -0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 -0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 -0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 -0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 -0.00000 0.00000 2.24935 A45 1.98955 0.00000 -0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 -0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 -0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A50 2.07442 -0.00000 -0.00000 0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 0.00000 2.09372 A62 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 -0.00000 0.00000 2.08310 A65 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A67 2.14140 0.00000 -0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 -0.00000 0.00000 -0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 -0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 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0.00000 3.13768 D100 0.00491 -0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12903 D102 0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00973 0.00000 -0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 -0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 -0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 -0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.994046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979610 6.699428 2 9 0 -1.992930 10.817311 2.789998 3 9 0 2.391721 9.344668 -0.041141 4 8 0 1.083764 8.428165 4.480960 5 7 0 1.110813 11.214835 5.090539 6 7 0 2.125975 10.941475 5.938239 7 7 0 2.680510 12.652103 4.565144 8 7 0 -0.489388 7.380083 6.492348 9 7 0 3.766340 4.199556 11.972099 10 6 0 3.039763 11.828155 5.583333 11 6 0 1.458930 12.232368 4.281678 12 6 0 -0.109656 10.439075 5.114306 13 6 0 -0.053142 9.196324 4.182761 14 6 0 -1.352562 8.344644 4.379812 15 6 0 -1.369930 7.119547 3.456023 16 6 0 -1.475389 7.895772 5.810365 17 6 0 -2.183654 7.277692 8.054408 18 6 0 -0.864063 7.030351 7.772209 19 6 0 2.981160 4.681604 11.262025 20 6 0 0.123595 6.433526 8.681911 21 6 0 -0.110604 6.362700 10.063657 22 6 0 0.820010 5.786807 10.912809 23 6 0 2.016299 5.273469 10.389817 24 6 0 2.265867 5.345468 9.012165 25 6 0 1.325427 5.920771 8.171875 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188583 9.284525 1.974889 28 6 0 1.303366 9.709073 0.659850 29 6 0 0.339648 10.492824 0.044272 30 6 0 -0.778890 10.860404 0.785716 31 6 0 -0.891561 10.436085 2.100024 32 1 0 3.997558 11.885212 6.083320 33 1 0 0.800412 12.633037 3.523722 34 1 0 0.898004 7.980130 5.330226 35 1 0 -2.210838 8.979663 4.144131 36 1 0 -2.733847 7.070080 8.960992 37 1 0 -1.020689 6.776058 10.485698 38 1 0 0.630818 5.739503 11.979773 39 1 0 3.190792 4.948427 8.607666 40 1 0 1.513903 5.969617 7.105309 41 1 0 1.961101 8.671646 2.422042 42 1 0 0.462832 10.805715 -0.986427 43 1 0 -1.565316 11.471705 0.356967 44 1 0 -0.941793 11.087784 4.836458 45 1 0 -0.251487 10.115233 6.146727 46 1 0 -0.490347 6.497008 3.635661 47 1 0 -2.265413 6.519779 3.637634 48 1 0 -1.371619 7.427553 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447147 3.883778 5.610026 2.852691 0.000000 6 N 5.939277 5.185771 6.194627 3.086518 1.350509 7 N 7.633126 5.325283 5.678062 4.516451 2.192197 8 N 2.556046 5.270918 7.405867 2.760247 4.385320 9 N 9.349190 12.699404 13.140765 9.010800 10.179481 10 C 7.219416 5.844017 6.182426 4.074444 2.083232 11 C 6.595977 4.017815 5.281636 3.827848 1.345665 12 C 4.088684 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879161 2.439855 3.848551 15 C 3.715532 3.808567 5.597441 2.963713 5.059359 16 C 1.737195 4.233894 7.161981 2.932580 4.268814 17 C 1.714619 6.346597 9.525983 4.976860 5.927826 18 C 2.543212 6.359075 8.775229 4.071884 5.348027 19 C 8.188817 11.582906 12.241453 7.976194 9.179790 20 C 3.982842 7.642767 9.471578 4.748526 6.060815 21 C 4.699232 8.734576 10.828699 6.071175 7.054571 22 C 6.073791 9.959852 11.624013 6.958090 7.965355 23 C 6.764639 10.225720 11.203593 6.762863 8.012620 24 C 6.297182 9.316318 9.898070 5.606443 7.152816 25 C 4.981852 7.997012 8.961790 4.468588 6.129258 26 C 5.268034 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683525 29 C 7.844186 3.617350 2.352990 4.949820 5.155657 30 C 6.931966 2.343692 3.610253 4.800010 4.714668 31 C 5.611590 1.354404 4.068872 3.688158 3.682272 32 H 8.007327 6.918984 6.822178 4.796762 3.125431 33 H 6.776538 3.411448 5.104301 4.321752 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250547 35 H 2.845899 2.293057 6.231636 3.357381 4.114006 36 H 2.448586 7.257538 10.605829 6.040632 6.851336 37 H 4.423416 8.746472 11.360310 6.573816 7.304368 38 H 6.770046 10.822206 12.672820 7.979114 8.813127 39 H 7.122443 9.755000 9.734851 5.794640 7.480934 40 H 4.926432 7.376987 7.951937 3.621697 5.633303 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994216 6.125094 43 H 7.374415 2.555528 4.510091 5.769582 5.443744 44 H 4.150510 2.316473 6.159688 3.361969 2.072170 45 H 3.497449 3.846189 6.772742 2.721006 2.044631 46 H 4.208453 4.651658 5.471230 2.630916 5.190209 47 H 3.463494 4.388795 6.572845 3.945900 5.962666 48 H 4.611366 3.467375 4.882063 3.365832 5.263456 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446438 0.000000 9 N 9.195202 11.291039 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976962 0.000000 11 C 2.203531 1.322417 5.676942 11.357499 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297849 4.422836 2.970393 10.011490 4.295836 14 C 4.612206 5.903746 2.477550 10.051256 5.733745 15 C 5.743683 6.945890 3.172145 10.364901 6.792779 16 C 4.718313 6.437760 1.305080 8.894082 5.991809 17 C 6.039402 8.044833 2.306741 7.760520 7.355067 18 C 5.253634 7.379252 1.378673 6.862442 6.561247 19 C 8.261963 10.414771 6.486625 1.163221 9.128207 20 C 5.644366 7.883926 2.462906 5.393103 6.870753 21 C 6.556412 8.807982 3.732666 4.832395 7.737526 22 C 7.281655 9.533446 4.877861 3.510317 8.356345 23 C 7.207973 9.424024 5.089848 2.592210 8.192293 24 C 6.386227 8.563576 4.252125 3.510804 7.374350 25 C 5.553150 7.756003 2.871229 4.833461 6.673581 26 C 4.022951 4.382452 4.426896 11.345026 4.658967 27 C 4.396855 4.502871 5.181691 11.508517 4.787254 28 C 5.482417 5.080283 6.531171 12.821388 5.634383 29 C 6.175038 5.529954 7.207922 13.914758 6.305151 30 C 5.915514 5.427864 6.690448 13.789894 6.207720 31 C 4.908445 4.873114 5.365948 12.571722 5.433839 32 H 2.101074 2.151185 6.371513 9.685065 1.081949 33 H 3.232397 2.149346 6.170077 12.300220 3.147146 34 H 3.262998 5.058656 1.906683 8.163000 4.411178 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909602 8.932956 3.350806 7.717455 8.208680 37 H 6.923264 9.125773 4.073570 5.635903 8.126754 38 H 8.111482 10.342243 5.835940 3.493279 9.153640 39 H 6.646526 8.714872 4.891957 3.494492 7.516652 40 H 5.143546 7.243551 2.525531 5.647321 6.242366 41 H 4.188430 4.577605 4.923456 10.698694 4.595740 42 H 7.122884 6.256771 8.280927 14.915693 7.130758 43 H 6.712479 6.093367 7.452643 14.704489 6.974863 44 H 3.262902 3.954969 4.085791 10.978687 4.118101 45 H 2.525563 4.187328 2.767146 9.223510 3.752844 46 H 5.648034 6.985947 2.990063 9.638146 6.684028 47 H 6.642927 7.932706 3.470415 10.546506 7.753032 48 H 6.086543 6.954892 4.179174 11.326855 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543803 1.566103 0.000000 15 C 5.901280 3.918860 2.564192 1.534455 0.000000 16 C 5.454647 2.969531 2.522562 1.504346 2.481245 17 C 7.214619 4.789572 4.817663 3.915578 4.672505 18 C 6.681399 4.387821 4.270032 3.670743 4.346645 19 C 10.395021 8.971960 8.927803 8.919858 9.263327 20 C 7.400793 5.369044 5.282674 4.933505 5.478243 21 C 8.387355 6.411934 6.528221 6.146272 6.769014 22 C 9.269594 7.492029 7.594784 7.344566 7.885156 23 C 9.276114 7.683370 7.628822 7.543308 7.934233 24 C 8.393929 6.839681 6.597730 6.598998 6.872925 25 C 7.415370 5.641211 5.342540 5.237034 5.562488 26 C 3.319379 2.518484 1.525002 2.538029 2.997901 27 C 3.752885 3.588085 2.534632 3.622768 3.664271 28 C 4.416884 4.729875 3.809715 4.770088 4.655184 29 C 4.715338 5.090188 4.354571 5.125930 5.093300 30 C 4.371713 4.400237 3.851725 4.424440 4.633992 31 C 3.675738 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460887 5.220193 6.637872 7.643572 33 H 1.081054 2.858610 3.601928 4.874269 5.925669 34 H 4.415384 2.666159 1.923663 2.470061 3.065415 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131702 5.747477 5.876953 4.951734 5.671631 37 H 8.626105 6.565022 6.820619 6.312879 7.046722 38 H 10.104639 8.352778 8.556331 8.275262 8.863511 39 H 8.646925 7.296830 6.938841 7.074680 7.214802 40 H 6.870078 5.155200 4.626938 4.613644 4.791255 41 H 4.048353 3.828854 2.726278 3.862662 3.817578 42 H 5.548016 6.138495 5.438463 6.176492 6.056584 43 H 5.012787 5.081097 4.701141 5.099711 5.346363 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091910 4.227434 2.788686 2.170468 1.092470 47 H 6.849760 4.710492 3.514996 2.171235 1.092975 48 H 5.883053 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206789 4.270245 1.428989 2.800893 24 C 5.545499 4.944596 3.764676 2.452393 2.425339 25 C 4.161962 3.764131 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550083 10.519083 7.365225 28 C 6.126773 8.529385 7.903098 11.853124 8.744972 29 C 6.579276 8.992575 8.553283 12.906814 9.546381 30 C 5.875479 8.224540 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616152 11.491487 7.769959 32 H 6.778147 7.957500 7.075124 8.929950 7.175036 33 H 5.731465 7.623089 7.225663 11.307620 8.093141 34 H 2.422941 4.172673 3.157569 7.099722 3.771669 35 H 2.119444 4.264705 4.333194 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940758 37 H 4.829000 2.741404 2.729875 4.583036 2.163414 38 H 6.866381 5.069100 4.648070 2.675522 3.408054 39 H 6.187485 5.883557 4.634031 2.675960 3.408626 40 H 3.784550 4.035316 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268947 9.752243 6.897215 42 H 7.643354 10.059201 9.629524 13.923767 10.616397 43 H 6.521881 8.787643 8.671977 13.627039 9.876252 44 H 3.379669 5.139477 5.008736 9.885171 6.130634 45 H 2.556772 3.927360 3.540330 8.132688 4.485846 46 H 2.766981 4.796048 4.187499 8.573708 5.083856 47 H 2.690401 4.482076 4.395359 9.435929 5.582072 48 H 3.436365 5.706834 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036275 9.077182 9.030880 7.922147 6.712033 27 C 8.697880 9.605014 9.358670 8.136336 7.052390 28 C 10.081126 10.988220 10.717048 9.472519 8.413218 29 C 10.846600 11.853372 11.708250 10.518017 9.377279 30 C 10.332286 11.439225 11.457123 10.361444 9.131455 31 C 8.978965 10.109918 10.189648 9.146662 7.884825 32 H 7.950988 8.403054 8.135505 7.371915 6.861261 33 H 9.105922 10.073224 10.138288 9.240088 8.181411 34 H 5.102817 5.998498 5.846029 4.729606 3.535339 35 H 6.804430 8.074365 8.403164 7.546259 6.171282 36 H 2.932177 4.252796 5.275722 5.289050 4.292007 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146994 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247270 9.039773 8.662337 7.388238 6.405620 42 H 11.923656 12.919320 12.745114 11.534170 10.415433 43 H 11.065168 12.224305 12.324941 11.274803 10.012095 44 H 7.095132 8.253868 8.567167 7.791008 6.554641 45 H 5.426204 6.526784 6.825639 6.107247 4.917458 46 H 6.440603 7.428209 7.307458 6.150573 4.919991 47 H 6.779502 7.936325 8.091867 7.127207 5.814833 48 H 7.831910 8.934950 8.934952 7.822164 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615436 6.434927 7.196468 7.206198 33 H 3.175252 3.709730 4.123627 4.110887 3.623962 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340660 9.143695 10.514328 11.166389 10.527582 38 H 10.055513 10.629016 12.014594 12.850487 12.390230 39 H 8.144245 8.173391 9.454835 10.592501 10.577937 40 H 5.893142 6.116835 7.454650 8.467380 8.313481 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938182 4.996110 4.060388 45 H 3.463058 4.490892 5.717373 6.142635 5.438186 46 H 3.324183 3.653385 4.731830 5.436314 5.219643 47 H 4.007286 4.726377 5.636930 5.956819 5.402242 48 H 2.666389 3.192216 3.926272 4.231996 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042227 4.992246 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861100 8.762323 8.544084 5.215457 5.207897 37 H 9.150519 8.406378 9.278455 5.631169 6.818197 38 H 11.044680 9.158211 10.911203 7.021985 8.942647 39 H 9.440837 7.425778 9.519119 5.018936 8.084035 40 H 7.126604 6.496712 7.598553 2.751803 5.630511 41 H 3.369662 5.280068 4.272414 3.172681 4.523886 42 H 3.390750 7.977527 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579255 44 H 2.813416 5.156330 2.673268 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246820 7.427319 6.271319 2.645509 3.063039 47 H 4.425966 8.601980 6.839897 3.873590 2.512081 48 H 3.062082 7.887299 5.749821 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312161 0.000000 38 H 4.712159 2.456457 0.000000 39 H 6.302983 4.960223 4.307014 0.000000 40 H 4.764237 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803799 10.085501 7.323690 5.425306 42 H 11.096165 12.249434 13.921820 11.567031 9.485189 43 H 9.734937 11.177518 13.144229 11.543299 9.235512 44 H 6.030355 7.107117 9.061134 8.306141 6.113409 45 H 4.832717 5.528873 7.345060 6.678427 4.606693 46 H 5.806965 6.876200 8.453107 6.377281 4.041487 47 H 5.372188 6.964984 8.865002 7.545895 5.158554 48 H 6.702984 8.111890 9.923969 8.087156 5.702631 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996543 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771774 0.000000 46 H 3.494498 6.390400 6.054172 4.766649 4.410675 47 H 4.896082 6.869826 5.981178 4.904674 4.824805 48 H 3.557387 5.128042 4.538491 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1611230160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-11457.chk" B after Tr= -0.000015 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000026 -0.000007 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3137 1508. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000005 0.000000788 0.000000356 2 9 0.000000329 0.000001123 0.000000673 3 9 -0.000000474 0.000000303 -0.000000139 4 8 -0.000000199 -0.000000039 -0.000000114 5 7 0.000000817 -0.000000190 0.000000317 6 7 0.000000720 -0.000000610 0.000000090 7 7 0.000001079 -0.000000441 0.000000265 8 7 -0.000000144 0.000000086 -0.000000020 9 7 -0.000000370 -0.000002106 -0.000001132 10 6 0.000000958 -0.000000904 0.000000277 11 6 0.000000843 -0.000000154 0.000000550 12 6 0.000000547 0.000000253 0.000000399 13 6 0.000000075 0.000000308 0.000000210 14 6 -0.000000221 0.000000643 0.000000168 15 6 -0.000000667 0.000000852 -0.000000007 16 6 -0.000000195 0.000000492 0.000000163 17 6 -0.000000033 0.000000256 0.000000080 18 6 -0.000000104 -0.000000003 -0.000000142 19 6 -0.000000481 -0.000001651 -0.000001099 20 6 -0.000000202 -0.000000477 -0.000000356 21 6 0.000000024 -0.000000579 -0.000000261 22 6 -0.000000029 -0.000001085 -0.000000511 23 6 -0.000000287 -0.000001315 -0.000000739 24 6 -0.000000457 -0.000001152 -0.000000728 25 6 -0.000000408 -0.000000824 -0.000000559 26 6 -0.000000015 0.000000529 0.000000216 27 6 -0.000000248 0.000000329 0.000000038 28 6 -0.000000278 0.000000519 0.000000054 29 6 -0.000000140 0.000000894 0.000000324 30 6 0.000000050 0.000001102 0.000000564 31 6 0.000000118 0.000000907 0.000000454 32 1 0.000001097 -0.000001163 0.000000087 33 1 0.000000969 0.000000180 0.000000631 34 1 -0.000000172 -0.000000156 -0.000000173 35 1 -0.000000050 0.000000938 0.000000397 36 1 0.000000013 0.000000294 0.000000165 37 1 0.000000145 -0.000000435 -0.000000108 38 1 0.000000039 -0.000001167 -0.000000520 39 1 -0.000000643 -0.000001341 -0.000000961 40 1 -0.000000522 -0.000000603 -0.000000570 41 1 -0.000000361 0.000000026 -0.000000183 42 1 -0.000000179 0.000001030 0.000000355 43 1 0.000000193 0.000001399 0.000000737 44 1 0.000000651 0.000000440 0.000000602 45 1 0.000000561 0.000000108 0.000000324 46 1 -0.000000821 0.000000538 -0.000000218 47 1 -0.000000818 0.000001060 0.000000002 48 1 -0.000000715 0.000000998 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000616 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 0.000000022 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= -2.46D-11 DEPred=-2.99D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00261 0.00304 0.00399 0.00494 Eigenvalues --- 0.00802 0.00945 0.01212 0.01434 0.01629 Eigenvalues --- 0.01798 0.01924 0.02046 0.02069 0.02084 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02253 0.02267 0.02301 0.02400 Eigenvalues --- 0.02486 0.02511 0.03127 0.04642 0.04651 Eigenvalues --- 0.04914 0.05118 0.05451 0.05540 0.05584 Eigenvalues --- 0.05749 0.06037 0.06643 0.06722 0.07158 Eigenvalues --- 0.07426 0.08543 0.08572 0.09887 0.12626 Eigenvalues --- 0.15056 0.15578 0.15825 0.15895 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16019 0.16106 0.16195 0.16885 0.18499 Eigenvalues --- 0.18955 0.19329 0.20836 0.22013 0.22142 Eigenvalues --- 0.22384 0.22971 0.23083 0.23368 0.23875 Eigenvalues --- 0.23983 0.24612 0.24779 0.24870 0.24980 Eigenvalues --- 0.25084 0.25131 0.25818 0.26164 0.26660 Eigenvalues --- 0.27448 0.29405 0.29437 0.29561 0.31162 Eigenvalues --- 0.32489 0.33482 0.34445 0.34488 0.34522 Eigenvalues --- 0.34599 0.34691 0.34822 0.35316 0.35358 Eigenvalues --- 0.35415 0.35448 0.35476 0.35491 0.35627 Eigenvalues --- 0.35701 0.35962 0.36024 0.36383 0.36907 Eigenvalues --- 0.39768 0.40428 0.41023 0.41837 0.42341 Eigenvalues --- 0.42886 0.44266 0.45367 0.45792 0.46534 Eigenvalues --- 0.46766 0.46822 0.47509 0.47543 0.47939 Eigenvalues --- 0.48043 0.48422 0.49126 0.50784 0.51480 Eigenvalues --- 0.52442 0.53709 0.54134 0.56071 0.59273 Eigenvalues --- 0.63606 0.67599 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.32159490D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80778642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 -0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 -0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 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D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000012 0.000004 NO Predicted change in Energy=-3.716767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699425 2 9 0 -1.992927 10.817313 2.790000 3 9 0 2.391724 9.344668 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214839 5.090536 6 7 0 2.125984 10.941476 5.938223 7 7 0 2.680495 12.652120 4.565140 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766336 4.199553 11.972101 10 6 0 3.039764 11.828163 5.583317 11 6 0 1.458915 12.232382 4.281683 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182763 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369926 7.119546 3.456022 16 6 0 -1.475388 7.895770 5.810365 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110598 6.362714 10.063659 22 6 0 0.820015 5.786821 10.912811 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265858 5.345449 9.012164 25 6 0 1.325419 5.920752 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303369 9.709073 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891558 10.436087 2.100026 32 1 0 3.997564 11.885220 6.083294 33 1 0 0.800387 12.633055 3.523738 34 1 0 0.898005 7.980128 5.330227 35 1 0 -2.210837 8.979662 4.144130 36 1 0 -2.733850 7.070067 8.960987 37 1 0 -1.020677 6.776086 10.485700 38 1 0 0.630829 5.739529 11.979777 39 1 0 3.190777 4.948396 8.607664 40 1 0 1.513889 5.969586 7.105306 41 1 0 1.961104 8.671646 2.422045 42 1 0 0.462836 10.805717 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087780 4.836466 45 1 0 -0.251479 10.115231 6.146730 46 1 0 -0.490343 6.497008 3.635663 47 1 0 -2.265410 6.519778 3.637632 48 1 0 -1.371613 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447153 3.883772 5.610024 2.852696 0.000000 6 N 5.939292 5.185764 6.194609 3.086514 1.350509 7 N 7.633131 5.325271 5.678065 4.516463 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385324 9 N 9.349189 12.699403 13.140765 9.010800 10.179488 10 C 7.219428 5.844007 6.182411 4.074447 2.083232 11 C 6.595978 4.017804 5.281648 3.827862 1.345665 12 C 4.088687 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715531 3.808568 5.597439 2.963711 5.059359 16 C 1.737195 4.233894 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927834 18 C 2.543212 6.359075 8.775228 4.071884 5.348033 19 C 8.188816 11.582905 12.241453 7.976194 9.179797 20 C 3.982842 7.642767 9.471577 4.748526 6.060821 21 C 4.699232 8.734570 10.828694 6.071170 7.054566 22 C 6.073791 9.959847 11.624009 6.958086 7.965352 23 C 6.764638 10.225719 11.203593 6.762863 8.012627 24 C 6.297181 9.316322 9.898075 5.606449 7.152833 25 C 4.981851 7.997017 8.961795 4.468595 6.129277 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931967 2.343692 3.610253 4.800009 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918973 6.822155 4.796763 3.125431 33 H 6.776533 3.411436 5.104330 4.321770 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250552 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448586 7.257541 10.605828 6.040633 6.851346 37 H 4.423417 8.746461 11.360301 6.573806 7.304352 38 H 6.770046 10.822198 12.672813 7.979107 8.813117 39 H 7.122441 9.755008 9.734860 5.794649 7.480959 40 H 4.926430 7.376996 7.951947 3.621712 5.633333 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125088 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316474 6.159692 3.361969 2.072170 45 H 3.497458 3.846192 6.772740 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190210 47 H 3.463492 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446446 0.000000 9 N 9.195214 11.291059 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976982 0.000000 11 C 2.203530 1.322417 5.676947 11.357512 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297845 4.422839 2.970392 10.011489 4.295834 14 C 4.612207 5.903748 2.477550 10.051255 5.733746 15 C 5.743680 6.945893 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894082 5.991816 17 C 6.039420 8.044843 2.306741 7.760518 7.355083 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261975 10.414790 6.486625 1.163221 9.128227 20 C 5.644380 7.883939 2.462906 5.393102 6.870770 21 C 6.556415 8.807981 3.732664 4.832395 7.737530 22 C 7.281658 9.533449 4.877859 3.510317 8.356352 23 C 7.207985 9.424042 5.089848 2.592210 8.192313 24 C 6.386250 8.563608 4.252126 3.510804 7.374381 25 C 5.553175 7.756034 2.871231 4.833460 6.673613 26 C 4.022939 4.382450 4.426895 11.345026 4.658958 27 C 4.396840 4.502874 5.181690 11.508516 4.787243 28 C 5.482400 5.080282 6.531170 12.821388 5.634369 29 C 6.175022 5.529947 7.207921 13.914758 6.305134 30 C 5.915501 5.427852 6.690447 13.789893 6.207704 31 C 4.908435 4.873105 5.365948 12.571722 5.433827 32 H 2.101074 2.151185 6.371524 9.685091 1.081949 33 H 3.232397 2.149346 6.170080 12.300230 3.147145 34 H 3.263000 5.058669 1.906682 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932968 3.350806 7.717453 8.208699 37 H 6.923257 9.125760 4.073566 5.635903 8.126748 38 H 8.111480 10.342238 5.835938 3.493278 9.153640 39 H 6.646556 8.714916 4.891959 3.494491 7.516693 40 H 5.143581 7.243595 2.525536 5.647320 6.242409 41 H 4.188416 4.577614 4.923455 10.698694 4.595732 42 H 7.122867 6.256763 8.280926 14.915693 7.130741 43 H 6.712466 6.093353 7.452642 14.704488 6.974847 44 H 3.262903 3.954967 4.085785 10.978682 4.118102 45 H 2.525567 4.187327 2.767144 9.223504 3.752846 46 H 5.648030 6.985953 2.990062 9.638144 6.684028 47 H 6.642926 7.932709 3.470416 10.546506 7.753033 48 H 6.086536 6.954892 4.179174 11.326853 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681404 4.387821 4.270031 3.670743 4.346644 19 C 10.395033 8.971957 8.927802 8.919857 9.263326 20 C 7.400801 5.369042 5.282673 4.933504 5.478242 21 C 8.387348 6.411923 6.528214 6.146269 6.769015 22 C 9.269591 7.492020 7.594778 7.344564 7.885157 23 C 9.276125 7.683368 7.628821 7.543308 7.934232 24 C 8.393953 6.839688 6.597734 6.599000 6.872922 25 C 7.415394 5.641219 5.342545 5.237036 5.562485 26 C 3.319382 2.518484 1.525002 2.538029 2.997901 27 C 3.752895 3.588085 2.534632 3.622768 3.664269 28 C 4.416892 4.729875 3.809715 4.770087 4.655183 29 C 4.715340 5.090188 4.354571 5.125930 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601937 4.874271 5.925676 34 H 4.415396 2.666160 1.923663 2.470061 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131707 5.747481 5.876955 4.951734 5.671629 37 H 8.626087 6.565004 6.820608 6.312875 7.046723 38 H 10.104628 8.352764 8.556323 8.275259 8.863513 39 H 8.646960 7.296842 6.938850 7.074683 7.214799 40 H 6.870115 5.155218 4.626950 4.613648 4.791250 41 H 4.048368 3.828854 2.726278 3.862661 3.817576 42 H 5.548018 6.138495 5.438463 6.176491 6.056584 43 H 5.012778 5.081098 4.701141 5.099711 5.346364 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177360 2.733013 4.179110 46 H 6.091918 4.227434 2.788685 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224540 7.967913 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957521 7.075142 8.929976 7.175058 33 H 5.731465 7.623087 7.225664 11.307630 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035313 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787644 8.671977 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885166 6.130628 45 H 2.556775 3.927365 3.540331 8.132682 4.485843 46 H 2.766980 4.796045 4.187497 8.573706 5.083854 47 H 2.690401 4.482074 4.395358 9.435929 5.582072 48 H 3.436364 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030880 7.922151 6.712038 27 C 8.697875 9.605009 9.358669 8.136341 7.052395 28 C 10.081121 10.988215 10.717047 9.472524 8.413223 29 C 10.846594 11.853367 11.708250 10.518022 9.377284 30 C 10.332280 11.439220 11.457123 10.361448 9.131460 31 C 8.978959 10.109912 10.189647 9.146666 7.884830 32 H 7.950998 8.403067 8.135530 7.371952 6.861297 33 H 9.105912 10.073218 10.138295 9.240109 8.181432 34 H 5.102812 5.998494 5.846029 4.729610 3.535345 35 H 6.804428 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275720 5.289046 4.292003 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247265 9.039769 8.662337 7.388243 6.405626 42 H 11.923650 12.919315 12.745114 11.534174 10.415438 43 H 11.065162 12.224300 12.324940 11.274807 10.012099 44 H 7.095117 8.253855 8.567162 7.791011 6.554645 45 H 5.426192 6.526773 6.825634 6.107250 4.917465 46 H 6.440604 7.428209 7.307456 6.150569 4.919987 47 H 6.779506 7.936328 8.091867 7.127203 5.814828 48 H 7.831910 8.934950 8.934950 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434906 7.196446 7.206180 33 H 3.175265 3.709755 4.123652 4.110903 3.623967 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340650 9.143685 10.514318 11.166379 10.527572 38 H 10.055505 10.629009 12.014586 12.850479 12.390222 39 H 8.144254 8.173400 9.454844 10.592509 10.577945 40 H 5.893153 6.116846 7.454660 8.467390 8.313491 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324184 3.653385 4.731830 5.436315 5.219644 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042233 4.992260 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762348 8.544082 5.215458 5.207899 37 H 9.150508 8.406377 9.278431 5.631160 6.818192 38 H 11.044672 9.158216 10.911189 7.021978 8.942644 39 H 9.440845 7.425825 9.519152 5.018944 8.084038 40 H 7.126614 6.496758 7.598588 2.751817 5.630515 41 H 3.369662 5.280055 4.272441 3.172680 4.523885 42 H 3.390750 7.977503 4.877978 6.933499 6.066761 43 H 2.136516 7.994209 4.119913 6.556854 4.579254 44 H 2.813419 5.156331 2.673261 3.645019 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023079 46 H 4.246821 7.427317 6.271331 2.645506 3.063039 47 H 4.425966 8.601981 6.839901 3.873589 2.512081 48 H 3.062082 7.887291 5.749829 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302978 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803789 10.085494 7.323700 5.425317 42 H 11.096165 12.249424 13.921812 11.567040 9.485198 43 H 9.734939 11.177507 13.144221 11.543307 9.235522 44 H 6.030353 7.107093 9.061116 8.306149 6.113422 45 H 4.832724 5.528853 7.345043 6.678436 4.606708 46 H 5.806961 6.876202 8.453108 6.377276 4.041479 47 H 5.372185 6.964990 8.865008 7.545889 5.158544 48 H 6.702982 8.111891 9.923970 8.087153 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494497 6.390400 6.054173 4.766647 4.410675 47 H 4.896080 6.869825 5.981177 4.904672 4.824808 48 H 3.557383 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609046917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2643 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000041 0.000000757 0.000000352 2 9 0.000000331 0.000001118 0.000000691 3 9 -0.000000476 0.000000313 -0.000000136 4 8 -0.000000154 -0.000000079 -0.000000060 5 7 0.000000740 -0.000000193 0.000000384 6 7 0.000000722 -0.000000527 0.000000106 7 7 0.000001169 -0.000000514 0.000000379 8 7 -0.000000232 0.000000087 -0.000000136 9 7 -0.000000391 -0.000002088 -0.000001153 10 6 0.000000975 -0.000000838 0.000000238 11 6 0.000000883 -0.000000195 0.000000469 12 6 0.000000558 0.000000191 0.000000398 13 6 -0.000000010 0.000000340 0.000000138 14 6 -0.000000171 0.000000724 0.000000199 15 6 -0.000000670 0.000000817 -0.000000006 16 6 -0.000000125 0.000000406 0.000000141 17 6 -0.000000057 0.000000284 0.000000166 18 6 -0.000000138 -0.000000009 -0.000000124 19 6 -0.000000504 -0.000001643 -0.000001108 20 6 -0.000000184 -0.000000471 -0.000000325 21 6 -0.000000023 -0.000000659 -0.000000232 22 6 -0.000000006 -0.000001085 -0.000000559 23 6 -0.000000218 -0.000001352 -0.000000713 24 6 -0.000000470 -0.000001158 -0.000000650 25 6 -0.000000366 -0.000000736 -0.000000572 26 6 -0.000000039 0.000000532 0.000000201 27 6 -0.000000248 0.000000329 0.000000026 28 6 -0.000000287 0.000000510 0.000000061 29 6 -0.000000134 0.000000897 0.000000318 30 6 0.000000061 0.000001093 0.000000546 31 6 0.000000125 0.000000903 0.000000487 32 1 0.000001055 -0.000001159 0.000000073 33 1 0.000000934 0.000000203 0.000000580 34 1 -0.000000162 -0.000000129 -0.000000182 35 1 -0.000000035 0.000000955 0.000000408 36 1 0.000000029 0.000000326 0.000000167 37 1 0.000000130 -0.000000443 -0.000000116 38 1 0.000000022 -0.000001172 -0.000000519 39 1 -0.000000639 -0.000001327 -0.000000979 40 1 -0.000000525 -0.000000600 -0.000000588 41 1 -0.000000353 0.000000033 -0.000000192 42 1 -0.000000180 0.000001032 0.000000359 43 1 0.000000191 0.000001400 0.000000733 44 1 0.000000674 0.000000486 0.000000579 45 1 0.000000543 0.000000038 0.000000330 46 1 -0.000000839 0.000000546 -0.000000230 47 1 -0.000000825 0.000001059 0.000000008 48 1 -0.000000719 0.000001000 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000028 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= 1.86D-11 DEPred=-3.72D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00253 0.00307 0.00399 0.00508 Eigenvalues --- 0.00797 0.00945 0.01204 0.01437 0.01628 Eigenvalues --- 0.01798 0.01924 0.02044 0.02069 0.02086 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02253 0.02267 0.02301 0.02399 Eigenvalues --- 0.02486 0.02510 0.03126 0.04642 0.04657 Eigenvalues --- 0.04897 0.05116 0.05458 0.05540 0.05583 Eigenvalues --- 0.05762 0.06020 0.06637 0.06721 0.07158 Eigenvalues --- 0.07430 0.08543 0.08576 0.09875 0.12626 Eigenvalues --- 0.15044 0.15585 0.15816 0.15895 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16019 0.16106 0.16197 0.16885 0.18451 Eigenvalues --- 0.18952 0.19335 0.20796 0.22010 0.22122 Eigenvalues --- 0.22368 0.22970 0.23077 0.23372 0.23870 Eigenvalues --- 0.23980 0.24606 0.24777 0.24866 0.24979 Eigenvalues --- 0.25083 0.25134 0.25821 0.26171 0.26658 Eigenvalues --- 0.27449 0.29427 0.29438 0.29557 0.31172 Eigenvalues --- 0.32484 0.33486 0.34442 0.34484 0.34522 Eigenvalues --- 0.34588 0.34691 0.34820 0.35314 0.35358 Eigenvalues --- 0.35414 0.35446 0.35476 0.35492 0.35626 Eigenvalues --- 0.35698 0.35962 0.36037 0.36380 0.36914 Eigenvalues --- 0.39753 0.40417 0.40975 0.41827 0.42342 Eigenvalues --- 0.42882 0.44245 0.45365 0.45815 0.46534 Eigenvalues --- 0.46753 0.46821 0.47510 0.47544 0.47941 Eigenvalues --- 0.48047 0.48422 0.49122 0.50770 0.51460 Eigenvalues --- 0.52408 0.53709 0.54136 0.56088 0.59286 Eigenvalues --- 0.63659 0.67617 1.25999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.47356786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82563605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.783231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979609 6.699429 2 9 0 -1.992929 10.817315 2.789998 3 9 0 2.391717 9.344658 -0.041143 4 8 0 1.083763 8.428168 4.480962 5 7 0 1.110816 11.214838 5.090536 6 7 0 2.125976 10.941480 5.938238 7 7 0 2.680517 12.652100 4.565137 8 7 0 -0.489387 7.380088 6.492351 9 7 0 3.766341 4.199554 11.972098 10 6 0 3.039767 11.828156 5.583331 11 6 0 1.458937 12.232366 4.281671 12 6 0 -0.109654 10.439080 5.114305 13 6 0 -0.053142 9.196327 4.182762 14 6 0 -1.352563 8.344649 4.379815 15 6 0 -1.369933 7.119551 3.456027 16 6 0 -1.475389 7.895777 5.810369 17 6 0 -2.183656 7.277687 8.054408 18 6 0 -0.864064 7.030351 7.772211 19 6 0 2.981160 4.681603 11.262024 20 6 0 0.123594 6.433525 8.681912 21 6 0 -0.110612 6.362683 10.063656 22 6 0 0.820002 5.786789 10.912807 23 6 0 2.016299 5.273468 10.389817 24 6 0 2.265875 5.345484 9.012167 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284521 1.974889 28 6 0 1.303363 9.709066 0.659849 29 6 0 0.339646 10.492818 0.044270 30 6 0 -0.778891 10.860402 0.785715 31 6 0 -0.891561 10.436086 2.100024 32 1 0 3.997561 11.885213 6.083319 33 1 0 0.800421 12.633033 3.523712 34 1 0 0.898003 7.980134 5.330228 35 1 0 -2.210839 8.979668 4.144134 36 1 0 -2.733850 7.070072 8.960990 37 1 0 -1.020704 6.776026 10.485696 38 1 0 0.630804 5.739471 11.979769 39 1 0 3.190806 4.948457 8.607670 40 1 0 1.513916 5.969646 7.105314 41 1 0 1.961098 8.671642 2.422043 42 1 0 0.462829 10.805706 -0.986430 43 1 0 -1.565316 11.471703 0.356965 44 1 0 -0.941790 11.087790 4.836457 45 1 0 -0.251485 10.115241 6.146726 46 1 0 -0.490350 6.497012 3.635666 47 1 0 -2.265416 6.519784 3.637639 48 1 0 -1.371621 7.427556 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447154 3.883778 5.610027 2.852690 0.000000 6 N 5.939284 5.185770 6.194632 3.086519 1.350509 7 N 7.633134 5.325284 5.678063 4.516449 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385321 9 N 9.349189 12.699405 13.140762 9.010800 10.179485 10 C 7.219423 5.844017 6.182430 4.074443 2.083232 11 C 6.595986 4.017815 5.281634 3.827845 1.345665 12 C 4.088691 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715528 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346601 9.525983 4.976861 5.927836 18 C 2.543212 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582908 12.241451 7.976194 9.179794 20 C 3.982842 7.642770 9.471576 4.748527 6.060820 21 C 4.699232 8.734584 10.828702 6.071181 7.054589 22 C 6.073791 9.959859 11.624016 6.958095 7.965371 23 C 6.764639 10.225722 11.203591 6.762863 8.012625 24 C 6.297183 9.316315 9.898063 5.606438 7.152808 25 C 4.981852 7.997009 8.961783 4.468582 6.129250 26 C 5.268036 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931968 2.343692 3.610253 4.800010 4.714668 31 C 5.611593 1.354404 4.068872 3.688158 3.682272 32 H 8.007333 6.918984 6.822184 4.796762 3.125431 33 H 6.776548 3.411447 5.104295 4.321748 2.136015 34 H 4.098934 4.781197 5.739751 0.978005 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040633 6.851348 37 H 4.423416 8.746485 11.360318 6.573826 7.304395 38 H 6.770045 10.822216 12.672826 7.979121 8.813149 39 H 7.122443 9.754994 9.734839 5.794630 7.480917 40 H 4.926433 7.376978 7.951923 3.621683 5.633281 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125095 43 H 7.374418 2.555528 4.510091 5.769582 5.443744 44 H 4.150519 2.316472 6.159688 3.361969 2.072170 45 H 3.497458 3.846188 6.772742 2.721006 2.044631 46 H 4.208449 4.651657 5.471227 2.630917 5.190209 47 H 3.463488 4.388794 6.572841 3.945900 5.962666 48 H 4.611363 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446437 0.000000 9 N 9.195206 11.291041 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976964 0.000000 11 C 2.203530 1.322417 5.676943 11.357502 2.087278 12 C 2.435019 3.603345 3.376483 10.049096 3.473956 13 C 3.297850 4.422835 2.970393 10.011490 4.295836 14 C 4.612206 5.903745 2.477551 10.051255 5.733745 15 C 5.743683 6.945889 3.172145 10.364900 6.792779 16 C 4.718315 6.437761 1.305080 8.894082 5.991810 17 C 6.039411 8.044843 2.306741 7.760519 7.355076 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261967 10.414774 6.486625 1.163221 9.128210 20 C 5.644372 7.883931 2.462906 5.393102 6.870758 21 C 6.556431 8.808001 3.732667 4.832395 7.737545 22 C 7.281672 9.533464 4.877862 3.510316 8.356363 23 C 7.207977 9.424027 5.089848 2.592209 8.192297 24 C 6.386218 8.563565 4.252124 3.510804 7.374338 25 C 5.553140 7.755992 2.871228 4.833460 6.673569 26 C 4.022952 4.382451 4.426896 11.345026 4.658969 27 C 4.396859 4.502871 5.181690 11.508515 4.787256 28 C 5.482421 5.080283 6.531170 12.821387 5.634387 29 C 6.175041 5.529955 7.207921 13.914757 6.305154 30 C 5.915516 5.427865 6.690448 13.789894 6.207722 31 C 4.908446 4.873114 5.365949 12.571723 5.433841 32 H 2.101074 2.151185 6.371512 9.685068 1.081949 33 H 3.232397 2.149346 6.170078 12.300222 3.147146 34 H 3.263000 5.058655 1.906682 8.163000 4.411178 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909613 8.932969 3.350806 7.717456 8.208691 37 H 6.923292 9.125804 4.073572 5.635902 8.126784 38 H 8.111506 10.342270 5.835941 3.493278 9.153667 39 H 6.646506 8.714848 4.891955 3.494492 7.516628 40 H 5.143522 7.243525 2.525529 5.647320 6.242339 41 H 4.188434 4.577604 4.923454 10.698693 4.595742 42 H 7.122888 6.256772 8.280926 14.915692 7.130762 43 H 6.712480 6.093369 7.452643 14.704489 6.974865 44 H 3.262901 3.954970 4.085793 10.978691 4.118101 45 H 2.525561 4.187328 2.767149 9.223514 3.752843 46 H 5.648035 6.985945 2.990063 9.638144 6.684028 47 H 6.642928 7.932705 3.470416 10.546505 7.753032 48 H 6.086544 6.954890 4.179175 11.326853 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214629 4.789582 4.817666 3.915578 4.672501 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395024 8.971963 8.927803 8.919858 9.263325 20 C 7.400799 5.369049 5.282675 4.933505 5.478242 21 C 8.387373 6.411949 6.528227 6.146273 6.769011 22 C 9.269610 7.492042 7.594790 7.344567 7.885153 23 C 9.276118 7.683374 7.628823 7.543308 7.934232 24 C 8.393920 6.839677 6.597726 6.598997 6.872926 25 C 7.415360 5.641205 5.342535 5.237033 5.562490 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416882 4.729876 3.809715 4.770087 4.655181 29 C 4.715337 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220194 6.637872 7.643572 33 H 1.081054 2.858611 3.601926 4.874268 5.925665 34 H 4.415382 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131715 5.747487 5.876957 4.951734 5.671626 37 H 8.626134 6.565045 6.820631 6.312883 7.046717 38 H 10.104663 8.352796 8.556340 8.275264 8.863507 39 H 8.646905 7.296819 6.938833 7.074678 7.214805 40 H 6.870055 5.155185 4.626927 4.613641 4.791259 41 H 4.048350 3.828855 2.726278 3.862661 3.817575 42 H 5.548015 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788686 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756035 10.290127 6.762855 27 C 4.871987 7.236015 6.550082 10.519082 7.365225 28 C 6.126773 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224542 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491488 7.769960 32 H 6.778148 7.957508 7.075129 8.929953 7.175041 33 H 5.731467 7.623100 7.225669 11.307623 8.093147 34 H 2.422940 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634031 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787646 8.671979 13.627040 9.876254 44 H 3.379672 5.139487 5.008743 9.885175 6.130640 45 H 2.556775 3.927371 3.540338 8.132692 4.485853 46 H 2.766980 4.796042 4.187495 8.573706 5.083853 47 H 2.690400 4.482070 4.395356 9.435928 5.582070 48 H 3.436364 5.706830 5.403153 10.241444 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077188 9.030881 7.922142 6.712027 27 C 8.697885 9.605018 9.358669 8.136330 7.052383 28 C 10.081131 10.988223 10.717047 9.472513 8.413212 29 C 10.846605 11.853377 11.708250 10.518012 9.377273 30 C 10.332292 11.439231 11.457124 10.361440 9.131450 31 C 8.978972 10.109924 10.189649 9.146658 7.884821 32 H 7.951007 8.403072 8.135508 7.371902 6.861248 33 H 9.105940 10.073240 10.138291 9.240079 8.181402 34 H 5.102822 5.998502 5.846030 4.729601 3.535333 35 H 6.804433 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289052 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247274 9.039776 8.662336 7.388231 6.405613 42 H 11.923661 12.919324 12.745114 11.534164 10.415427 43 H 11.065175 12.224311 12.324942 11.274799 10.012091 44 H 7.095147 8.253882 8.567172 7.791005 6.554637 45 H 5.426221 6.526799 6.825644 6.107244 4.917454 46 H 6.440598 7.428204 7.307455 6.150574 4.919993 47 H 6.779496 7.936319 8.091866 7.127211 5.814837 48 H 7.831907 8.934948 8.934950 7.822164 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626980 5.615440 6.434932 7.196472 7.206202 33 H 3.175248 3.709725 4.123621 4.110882 3.623959 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302171 8.312332 9.600643 10.033417 9.220824 37 H 8.340671 9.143704 10.514337 11.166399 10.527594 38 H 10.055521 10.629023 12.014600 12.850495 12.390239 39 H 8.144236 8.173380 9.454824 10.592491 10.577928 40 H 5.893130 6.116822 7.454638 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997353 4.938183 4.996111 4.060388 45 H 3.463058 4.490892 5.717373 6.142635 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117093 4.163235 0.000000 34 H 4.434914 5.042227 4.992244 0.000000 35 H 2.835495 7.123683 4.774902 3.474303 0.000000 36 H 7.861103 8.762333 8.544098 5.215458 5.207898 37 H 9.150531 8.406408 9.278483 5.631177 6.818201 38 H 11.044689 9.158238 10.911227 7.021991 8.942650 39 H 9.440828 7.425752 9.519101 5.018927 8.084032 40 H 7.126594 6.496684 7.598531 2.751789 5.630508 41 H 3.369662 5.280072 4.272408 3.172680 4.523885 42 H 3.390750 7.977532 4.877958 6.933499 6.066762 43 H 2.136516 7.994230 4.119914 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645021 2.556164 45 H 4.109555 4.603392 3.784969 2.558646 3.023073 46 H 4.246819 7.427319 6.271315 2.645509 3.063039 47 H 4.425964 8.601981 6.839895 3.873590 2.512080 48 H 3.062080 7.887299 5.749817 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323679 5.425291 42 H 11.096166 12.249443 13.921827 11.567021 9.485177 43 H 9.734941 11.177529 13.144238 11.543290 9.235503 44 H 6.030366 7.107140 9.061152 8.306131 6.113396 45 H 4.832730 5.528898 7.345079 6.678417 4.606678 46 H 5.806959 6.876193 8.453101 6.377284 4.041492 47 H 5.372180 6.964974 8.864994 7.545902 5.158564 48 H 6.702980 8.111887 9.923966 8.087157 5.702633 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494496 6.390397 6.054171 4.766649 4.410676 47 H 4.896080 6.869823 5.981175 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609624168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000024 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000067 0.000000741 0.000000355 2 9 0.000000296 0.000001120 0.000000677 3 9 -0.000000490 0.000000318 -0.000000140 4 8 -0.000000128 -0.000000036 -0.000000266 5 7 0.000000685 -0.000000174 0.000000288 6 7 0.000000863 -0.000000623 0.000000233 7 7 0.000001033 -0.000000564 0.000000346 8 7 -0.000000263 0.000000099 -0.000000100 9 7 -0.000000455 -0.000002048 -0.000001210 10 6 0.000000943 -0.000000828 0.000000174 11 6 0.000000970 -0.000000052 0.000000539 12 6 0.000000519 0.000000109 0.000000345 13 6 0.000000084 0.000000410 0.000000180 14 6 -0.000000211 0.000000619 0.000000208 15 6 -0.000000653 0.000000819 0.000000006 16 6 -0.000000031 0.000000470 0.000000128 17 6 -0.000000020 0.000000339 0.000000065 18 6 -0.000000129 -0.000000074 -0.000000015 19 6 -0.000000208 -0.000001826 -0.000000852 20 6 -0.000000182 -0.000000471 -0.000000280 21 6 -0.000000052 -0.000000609 -0.000000377 22 6 -0.000000084 -0.000001026 -0.000000527 23 6 -0.000000379 -0.000001270 -0.000000749 24 6 -0.000000496 -0.000001134 -0.000000885 25 6 -0.000000401 -0.000000751 -0.000000556 26 6 -0.000000015 0.000000516 0.000000251 27 6 -0.000000201 0.000000320 -0.000000016 28 6 -0.000000306 0.000000511 0.000000108 29 6 -0.000000123 0.000000902 0.000000321 30 6 0.000000092 0.000001095 0.000000508 31 6 0.000000086 0.000000947 0.000000467 32 1 0.000001054 -0.000001170 0.000000060 33 1 0.000000939 0.000000182 0.000000630 34 1 -0.000000211 -0.000000186 -0.000000049 35 1 -0.000000049 0.000000979 0.000000405 36 1 0.000000068 0.000000298 0.000000166 37 1 0.000000160 -0.000000419 -0.000000113 38 1 0.000000053 -0.000001162 -0.000000479 39 1 -0.000000617 -0.000001372 -0.000000957 40 1 -0.000000544 -0.000000626 -0.000000578 41 1 -0.000000356 0.000000028 -0.000000185 42 1 -0.000000178 0.000001022 0.000000371 43 1 0.000000185 0.000001397 0.000000744 44 1 0.000000651 0.000000476 0.000000567 45 1 0.000000553 0.000000085 0.000000374 46 1 -0.000000832 0.000000550 -0.000000230 47 1 -0.000000832 0.000001054 0.000000007 48 1 -0.000000721 0.000001011 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000616 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 0.000000028 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= -6.78D-11 DEPred=-7.78D-12 R= 8.71D+00 Trust test= 8.71D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00180 0.00261 0.00304 0.00399 0.00495 Eigenvalues --- 0.00802 0.00946 0.01212 0.01435 0.01629 Eigenvalues --- 0.01798 0.01924 0.02045 0.02069 0.02084 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02250 0.02254 0.02267 0.02301 0.02400 Eigenvalues --- 0.02486 0.02510 0.03128 0.04642 0.04652 Eigenvalues --- 0.04912 0.05120 0.05454 0.05541 0.05584 Eigenvalues --- 0.05750 0.06031 0.06642 0.06720 0.07158 Eigenvalues --- 0.07428 0.08545 0.08575 0.09884 0.12627 Eigenvalues --- 0.15060 0.15587 0.15821 0.15889 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16019 0.16107 0.16193 0.16892 0.18486 Eigenvalues --- 0.18947 0.19328 0.20819 0.22013 0.22136 Eigenvalues --- 0.22380 0.22971 0.23081 0.23369 0.23877 Eigenvalues --- 0.23981 0.24606 0.24782 0.24867 0.24979 Eigenvalues --- 0.25084 0.25132 0.25819 0.26176 0.26659 Eigenvalues --- 0.27450 0.29420 0.29436 0.29568 0.31167 Eigenvalues --- 0.32488 0.33478 0.34445 0.34485 0.34522 Eigenvalues --- 0.34591 0.34690 0.34821 0.35316 0.35358 Eigenvalues --- 0.35415 0.35445 0.35476 0.35492 0.35627 Eigenvalues --- 0.35699 0.35963 0.36035 0.36386 0.36914 Eigenvalues --- 0.39758 0.40423 0.41017 0.41832 0.42341 Eigenvalues --- 0.42884 0.44269 0.45367 0.45776 0.46534 Eigenvalues --- 0.46756 0.46821 0.47502 0.47535 0.47941 Eigenvalues --- 0.48049 0.48427 0.49130 0.50766 0.51479 Eigenvalues --- 0.52425 0.53716 0.54139 0.56079 0.59278 Eigenvalues --- 0.63662 0.67619 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.46899678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80127539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 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2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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0.01328 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.347136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979601 6.699424 2 9 0 -1.992927 10.817313 2.790000 3 9 0 2.391723 9.344668 -0.041139 4 8 0 1.083765 8.428163 4.480960 5 7 0 1.110812 11.214837 5.090537 6 7 0 2.125984 10.941473 5.938225 7 7 0 2.680498 12.652117 4.565141 8 7 0 -0.489387 7.380083 6.492348 9 7 0 3.766337 4.199556 11.972102 10 6 0 3.039765 11.828160 5.583319 11 6 0 1.458917 12.232380 4.281684 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352561 8.344644 4.379812 15 6 0 -1.369928 7.119547 3.456022 16 6 0 -1.475389 7.895770 5.810365 17 6 0 -2.183657 7.277682 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981157 4.681604 11.262027 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110599 6.362713 10.063658 22 6 0 0.820014 5.786820 10.912811 23 6 0 2.016297 5.273469 10.389818 24 6 0 2.265859 5.345453 9.012164 25 6 0 1.325420 5.920755 8.171874 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188585 9.284525 1.974891 28 6 0 1.303369 9.709073 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860407 0.785719 31 6 0 -0.891558 10.436087 2.100027 32 1 0 3.997565 11.885216 6.083297 33 1 0 0.800390 12.633054 3.523738 34 1 0 0.898005 7.980128 5.330227 35 1 0 -2.210837 8.979663 4.144130 36 1 0 -2.733850 7.070065 8.960986 37 1 0 -1.020679 6.776083 10.485699 38 1 0 0.630827 5.739528 11.979776 39 1 0 3.190779 4.948401 8.607665 40 1 0 1.513891 5.969590 7.105307 41 1 0 1.961103 8.671645 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565312 11.471708 0.356970 44 1 0 -0.941793 11.087780 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490345 6.497008 3.635662 47 1 0 -2.265411 6.519779 3.637631 48 1 0 -1.371615 7.427554 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447154 3.883773 5.610024 2.852695 0.000000 6 N 5.939292 5.185765 6.194611 3.086514 1.350509 7 N 7.633133 5.325273 5.678066 4.516462 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385323 9 N 9.349189 12.699402 13.140765 9.010799 10.179485 10 C 7.219429 5.844008 6.182413 4.074446 2.083232 11 C 6.595980 4.017805 5.281648 3.827861 1.345665 12 C 4.088689 3.015327 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597439 2.963711 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927835 18 C 2.543212 6.359075 8.775228 4.071884 5.348032 19 C 8.188816 11.582905 12.241453 7.976194 9.179794 20 C 3.982842 7.642766 9.471577 4.748526 6.060819 21 C 4.699232 8.734570 10.828694 6.071170 7.054565 22 C 6.073791 9.959847 11.624009 6.958086 7.965350 23 C 6.764638 10.225719 11.203593 6.762863 8.012624 24 C 6.297181 9.316321 9.898074 5.606448 7.152829 25 C 4.981851 7.997016 8.961795 4.468594 6.129274 26 C 5.268036 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155653 30 C 6.931967 2.343692 3.610253 4.800010 4.714663 31 C 5.611592 1.354404 4.068872 3.688158 3.682267 32 H 8.007343 6.918974 6.822157 4.796762 3.125431 33 H 6.776536 3.411438 5.104329 4.321769 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250551 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257541 10.605828 6.040633 6.851346 37 H 4.423417 8.746462 11.360302 6.573807 7.304353 38 H 6.770046 10.822198 12.672814 7.979107 8.813116 39 H 7.122441 9.755007 9.734859 5.794647 7.480954 40 H 4.926430 7.376995 7.951945 3.621710 5.633328 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125089 43 H 7.374417 2.555528 4.510091 5.769582 5.443738 44 H 4.150510 2.316474 6.159691 3.361969 2.072170 45 H 3.497459 3.846192 6.772741 2.721004 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190210 47 H 3.463490 4.388796 6.572842 3.945899 5.962667 48 H 4.611364 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453170 6.446444 0.000000 9 N 9.195209 11.291053 7.632473 0.000000 10 C 1.321805 1.358184 5.750360 9.976976 0.000000 11 C 2.203530 1.322417 5.676946 11.357507 2.087278 12 C 2.435019 3.603345 3.376479 10.049089 3.473956 13 C 3.297845 4.422839 2.970391 10.011488 4.295834 14 C 4.612206 5.903747 2.477550 10.051255 5.733746 15 C 5.743680 6.945893 3.172146 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039419 8.044843 2.306741 7.760518 7.355083 18 C 5.253645 7.379261 1.378673 6.862442 6.561260 19 C 8.261970 10.414785 6.486625 1.163221 9.128221 20 C 5.644377 7.883936 2.462906 5.393102 6.870766 21 C 6.556413 8.807980 3.732664 4.832395 7.737528 22 C 7.281656 9.533447 4.877859 3.510317 8.356349 23 C 7.207981 9.424037 5.089848 2.592210 8.192307 24 C 6.386244 8.563602 4.252126 3.510804 7.374375 25 C 5.553170 7.756029 2.871231 4.833460 6.673607 26 C 4.022940 4.382451 4.426895 11.345025 4.658959 27 C 4.396841 4.502874 5.181690 11.508516 4.787244 28 C 5.482401 5.080283 6.531170 12.821388 5.634370 29 C 6.175024 5.529949 7.207921 13.914757 6.305136 30 C 5.915502 5.427854 6.690447 13.789893 6.207706 31 C 4.908435 4.873106 5.365947 12.571721 5.433829 32 H 2.101074 2.151185 6.371522 9.685084 1.081949 33 H 3.232397 2.149346 6.170079 12.300226 3.147145 34 H 3.262999 5.058668 1.906682 8.162999 4.411184 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909622 8.932969 3.350806 7.717453 8.208699 37 H 6.923257 9.125760 4.073566 5.635903 8.126747 38 H 8.111478 10.342236 5.835938 3.493278 9.153638 39 H 6.646549 8.714908 4.891959 3.494491 7.516685 40 H 5.143575 7.243588 2.525536 5.647320 6.242402 41 H 4.188416 4.577614 4.923455 10.698694 4.595733 42 H 7.122869 6.256765 8.280926 14.915693 7.130743 43 H 6.712467 6.093355 7.452642 14.704488 6.974849 44 H 3.262903 3.954967 4.085785 10.978681 4.118102 45 H 2.525567 4.187328 2.767144 9.223503 3.752846 46 H 5.648030 6.985953 2.990063 9.638146 6.684028 47 H 6.642926 7.932709 3.470417 10.546508 7.753033 48 H 6.086537 6.954893 4.179175 11.326855 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393191 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214624 4.789576 4.817664 3.915578 4.672503 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395029 8.971956 8.927801 8.919857 9.263327 20 C 7.400799 5.369042 5.282672 4.933504 5.478243 21 C 8.387348 6.411924 6.528214 6.146269 6.769015 22 C 9.269589 7.492020 7.594778 7.344564 7.885158 23 C 9.276121 7.683367 7.628820 7.543308 7.934233 24 C 8.393948 6.839686 6.597733 6.599000 6.872924 25 C 7.415390 5.641217 5.342544 5.237036 5.562487 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752895 3.588085 2.534632 3.622768 3.664269 28 C 4.416892 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125930 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601937 4.874272 5.925676 34 H 4.415395 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131708 5.747482 5.876955 4.951734 5.671629 37 H 8.626087 6.565005 6.820609 6.312875 7.046723 38 H 10.104627 8.352764 8.556323 8.275259 8.863513 39 H 8.646953 7.296839 6.938848 7.074683 7.214801 40 H 6.870109 5.155215 4.626949 4.613648 4.791252 41 H 4.048367 3.828854 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012780 5.081098 4.701141 5.099711 5.346363 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091918 4.227434 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290126 6.762854 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224541 7.967913 12.730615 9.097341 31 C 4.534389 6.862919 6.616151 11.491486 7.769958 32 H 6.778156 7.957520 7.075140 8.929970 7.175054 33 H 5.731465 7.623088 7.225664 11.307626 8.093144 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940757 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035313 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787644 8.671977 13.627038 9.876251 44 H 3.379665 5.139475 5.008731 9.885165 6.130629 45 H 2.556775 3.927366 3.540331 8.132681 4.485843 46 H 2.766980 4.796044 4.187497 8.573708 5.083855 47 H 2.690401 4.482074 4.395359 9.435931 5.582073 48 H 3.436364 5.706832 5.403154 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030879 7.922150 6.712037 27 C 8.697875 9.605009 9.358669 8.136340 7.052395 28 C 10.081121 10.988215 10.717047 9.472523 8.413222 29 C 10.846594 11.853367 11.708249 10.518021 9.377283 30 C 10.332280 11.439220 11.457122 10.361448 9.131459 31 C 8.978959 10.109912 10.189646 9.146665 7.884830 32 H 7.950995 8.403063 8.135524 7.371945 6.861290 33 H 9.105912 10.073217 10.138293 9.240105 8.181428 34 H 5.102812 5.998494 5.846029 4.729609 3.535344 35 H 6.804428 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275720 5.289046 4.292003 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247266 9.039769 8.662337 7.388242 6.405625 42 H 11.923651 12.919315 12.745114 11.534174 10.415437 43 H 11.065162 12.224300 12.324939 11.274807 10.012099 44 H 7.095118 8.253855 8.567161 7.791009 6.554644 45 H 5.426192 6.526773 6.825633 6.107249 4.917463 46 H 6.440604 7.428211 7.307458 6.150571 4.919989 47 H 6.779507 7.936329 8.091869 7.127206 5.814831 48 H 7.831910 8.934951 8.934952 7.822163 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626967 5.615422 6.434908 7.196448 7.206182 33 H 3.175265 3.709753 4.123651 4.110903 3.623968 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220823 37 H 8.340650 9.143686 10.514319 11.166379 10.527572 38 H 10.055505 10.629009 12.014587 12.850480 12.390222 39 H 8.144252 8.173399 9.454843 10.592508 10.577944 40 H 5.893151 6.116845 7.454659 8.467389 8.313489 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731830 5.436315 5.219643 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470698 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042232 4.992259 0.000000 35 H 2.835495 7.123683 4.774897 3.474304 0.000000 36 H 7.861102 8.762347 8.544084 5.215458 5.207899 37 H 9.150509 8.406376 9.278432 5.631161 6.818192 38 H 11.044672 9.158213 10.911188 7.021979 8.942644 39 H 9.440844 7.425816 9.519147 5.018942 8.084038 40 H 7.126613 6.496751 7.598583 2.751815 5.630515 41 H 3.369662 5.280055 4.272440 3.172680 4.523885 42 H 3.390750 7.977505 4.877978 6.933499 6.066761 43 H 2.136516 7.994211 4.119914 6.556854 4.579255 44 H 2.813418 5.156331 2.673261 3.645019 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246821 7.427317 6.271330 2.645508 3.063039 47 H 4.425966 8.601981 6.839901 3.873590 2.512080 48 H 3.062082 7.887292 5.749829 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312170 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302978 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803790 10.085494 7.323698 5.425316 42 H 11.096165 12.249424 13.921812 11.567039 9.485197 43 H 9.734939 11.177507 13.144221 11.543305 9.235520 44 H 6.030355 7.107095 9.061117 8.306147 6.113419 45 H 4.832725 5.528854 7.345044 6.678433 4.606705 46 H 5.806961 6.876202 8.453109 6.377278 4.041481 47 H 5.372184 6.964990 8.865009 7.545892 5.158547 48 H 6.702982 8.111891 9.923971 8.087155 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869825 5.981177 4.904672 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609301576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000025 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2800 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2783 384. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000001 0.000000772 0.000000340 2 9 0.000000357 0.000001112 0.000000677 3 9 -0.000000446 0.000000301 -0.000000158 4 8 -0.000000173 -0.000000083 -0.000000048 5 7 0.000000881 -0.000000228 0.000000492 6 7 0.000000561 -0.000000484 -0.000000022 7 7 0.000001294 -0.000000415 0.000000352 8 7 -0.000000271 0.000000103 -0.000000123 9 7 -0.000000439 -0.000002062 -0.000001196 10 6 0.000000975 -0.000000897 0.000000289 11 6 0.000000693 -0.000000325 0.000000482 12 6 0.000000581 0.000000291 0.000000395 13 6 -0.000000022 0.000000331 0.000000119 14 6 -0.000000194 0.000000689 0.000000183 15 6 -0.000000682 0.000000840 -0.000000018 16 6 -0.000000038 0.000000410 0.000000202 17 6 -0.000000056 0.000000289 0.000000183 18 6 -0.000000071 -0.000000003 -0.000000214 19 6 -0.000000279 -0.000001773 -0.000000905 20 6 -0.000000187 -0.000000480 -0.000000337 21 6 -0.000000028 -0.000000648 -0.000000257 22 6 -0.000000143 -0.000001036 -0.000000503 23 6 -0.000000307 -0.000001301 -0.000000804 24 6 -0.000000442 -0.000001139 -0.000000787 25 6 -0.000000412 -0.000000710 -0.000000585 26 6 -0.000000038 0.000000534 0.000000174 27 6 -0.000000309 0.000000345 0.000000086 28 6 -0.000000276 0.000000499 0.000000084 29 6 -0.000000139 0.000000905 0.000000292 30 6 0.000000024 0.000001105 0.000000587 31 6 0.000000167 0.000000854 0.000000524 32 1 0.000001086 -0.000001150 0.000000083 33 1 0.000000947 0.000000218 0.000000577 34 1 -0.000000154 -0.000000120 -0.000000203 35 1 -0.000000030 0.000000949 0.000000409 36 1 0.000000003 0.000000316 0.000000173 37 1 0.000000142 -0.000000464 -0.000000107 38 1 0.000000035 -0.000001184 -0.000000496 39 1 -0.000000613 -0.000001341 -0.000000969 40 1 -0.000000514 -0.000000606 -0.000000562 41 1 -0.000000357 0.000000036 -0.000000201 42 1 -0.000000178 0.000001036 0.000000343 43 1 0.000000190 0.000001404 0.000000725 44 1 0.000000683 0.000000465 0.000000612 45 1 0.000000554 0.000000052 0.000000286 46 1 -0.000000834 0.000000544 -0.000000228 47 1 -0.000000819 0.000001058 0.000000006 48 1 -0.000000719 0.000000992 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000039 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= 4.09D-11 DEPred=-7.35D-12 R=-5.57D+00 Trust test=-5.57D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00250 0.00307 0.00400 0.00518 Eigenvalues --- 0.00798 0.00943 0.01198 0.01438 0.01628 Eigenvalues --- 0.01798 0.01924 0.02044 0.02069 0.02085 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02250 0.02253 0.02267 0.02301 0.02399 Eigenvalues --- 0.02487 0.02510 0.03124 0.04641 0.04655 Eigenvalues --- 0.04890 0.05117 0.05458 0.05541 0.05582 Eigenvalues --- 0.05772 0.06012 0.06624 0.06721 0.07162 Eigenvalues --- 0.07430 0.08548 0.08580 0.09875 0.12630 Eigenvalues --- 0.15053 0.15591 0.15813 0.15896 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16018 Eigenvalues --- 0.16019 0.16106 0.16197 0.16896 0.18430 Eigenvalues --- 0.18946 0.19328 0.20802 0.22009 0.22104 Eigenvalues --- 0.22341 0.22971 0.23077 0.23372 0.23871 Eigenvalues --- 0.23982 0.24590 0.24781 0.24866 0.24977 Eigenvalues --- 0.25084 0.25134 0.25822 0.26179 0.26660 Eigenvalues --- 0.27448 0.29435 0.29444 0.29566 0.31176 Eigenvalues --- 0.32491 0.33480 0.34440 0.34481 0.34520 Eigenvalues --- 0.34577 0.34690 0.34820 0.35314 0.35357 Eigenvalues --- 0.35415 0.35445 0.35476 0.35491 0.35625 Eigenvalues --- 0.35697 0.35962 0.36037 0.36377 0.36920 Eigenvalues --- 0.39754 0.40428 0.41031 0.41834 0.42339 Eigenvalues --- 0.42889 0.44220 0.45370 0.45761 0.46526 Eigenvalues --- 0.46767 0.46822 0.47507 0.47540 0.47941 Eigenvalues --- 0.48049 0.48416 0.49124 0.50773 0.51434 Eigenvalues --- 0.52380 0.53700 0.54135 0.56091 0.59292 Eigenvalues --- 0.63729 0.67585 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.65828275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81629700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.281480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979606 6.699429 2 9 0 -1.992928 10.817318 2.789999 3 9 0 2.391712 9.344653 -0.041146 4 8 0 1.083762 8.428169 4.480961 5 7 0 1.110819 11.214836 5.090536 6 7 0 2.125977 10.941478 5.938242 7 7 0 2.680526 12.652093 4.565137 8 7 0 -0.489387 7.380091 6.492352 9 7 0 3.766343 4.199560 11.972099 10 6 0 3.039771 11.828150 5.583334 11 6 0 1.458945 12.232361 4.281669 12 6 0 -0.109653 10.439082 5.114305 13 6 0 -0.053143 9.196328 4.182762 14 6 0 -1.352564 8.344651 4.379816 15 6 0 -1.369936 7.119553 3.456027 16 6 0 -1.475390 7.895778 5.810370 17 6 0 -2.183658 7.277684 8.054407 18 6 0 -0.864065 7.030351 7.772210 19 6 0 2.981162 4.681607 11.262026 20 6 0 0.123594 6.433526 8.681912 21 6 0 -0.110618 6.362671 10.063655 22 6 0 0.819996 5.786778 10.912806 23 6 0 2.016300 5.273471 10.389818 24 6 0 2.265882 5.345499 9.012170 25 6 0 1.325441 5.920801 8.171880 26 6 0 0.072052 9.645870 2.730912 27 6 0 1.188578 9.284520 1.974887 28 6 0 1.303360 9.709063 0.659847 29 6 0 0.339643 10.492816 0.044269 30 6 0 -0.778893 10.860402 0.785715 31 6 0 -0.891562 10.436087 2.100024 32 1 0 3.997564 11.885206 6.083324 33 1 0 0.800433 12.633028 3.523707 34 1 0 0.898002 7.980135 5.330228 35 1 0 -2.210840 8.979671 4.144136 36 1 0 -2.733852 7.070066 8.960988 37 1 0 -1.020716 6.776004 10.485693 38 1 0 0.630793 5.739451 11.979767 39 1 0 3.190818 4.948483 8.607673 40 1 0 1.513928 5.969669 7.105318 41 1 0 1.961095 8.671640 2.422041 42 1 0 0.462825 10.805704 -0.986432 43 1 0 -1.565317 11.471704 0.356965 44 1 0 -0.941787 11.087794 4.836456 45 1 0 -0.251485 10.115243 6.146726 46 1 0 -0.490354 6.497013 3.635666 47 1 0 -2.265420 6.519787 3.637640 48 1 0 -1.371625 7.427559 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883779 5.610029 2.852688 0.000000 6 N 5.939285 5.185771 6.194638 3.086519 1.350509 7 N 7.633139 5.325287 5.678064 4.516445 2.192197 8 N 2.556046 5.270919 7.405864 2.760246 4.385319 9 N 9.349190 12.699405 13.140763 9.010800 10.179481 10 C 7.219425 5.844019 6.182436 4.074441 2.083232 11 C 6.595991 4.017817 5.281632 3.827840 1.345665 12 C 4.088696 3.015325 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882695 1.404117 2.500647 14 C 2.848751 3.008599 5.879159 2.439855 3.848550 15 C 3.715525 3.808566 5.597435 2.963714 5.059359 16 C 1.737195 4.233897 7.161979 2.932580 4.268815 17 C 1.714619 6.346604 9.525982 4.976862 5.927839 18 C 2.543212 6.359079 8.775227 4.071885 5.348034 19 C 8.188817 11.582908 12.241451 7.976195 9.179791 20 C 3.982842 7.642770 9.471576 4.748527 6.060819 21 C 4.699231 8.734588 10.828705 6.071185 7.054596 22 C 6.073790 9.959863 11.624019 6.958099 7.965377 23 C 6.764640 10.225722 11.203591 6.762864 8.012622 24 C 6.297183 9.316312 9.898059 5.606434 7.152797 25 C 4.981853 7.997006 8.961779 4.468577 6.129238 26 C 5.268037 2.374853 3.627100 2.359879 3.018032 27 C 6.424979 3.624343 2.348518 2.650421 3.665983 28 C 7.595435 4.078148 1.344878 4.036066 4.683527 29 C 7.844187 3.617350 2.352990 4.949820 5.155660 30 C 6.931969 2.343692 3.610253 4.800009 4.714670 31 C 5.611595 1.354404 4.068872 3.688157 3.682274 32 H 8.007334 6.918986 6.822192 4.796761 3.125431 33 H 6.776556 3.411451 5.104288 4.321742 2.136015 34 H 4.098935 4.781197 5.739750 0.978005 3.250544 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605827 6.040635 6.851352 37 H 4.423415 8.746493 11.360324 6.573833 7.304410 38 H 6.770045 10.822222 12.672831 7.979127 8.813159 39 H 7.122444 9.754988 9.734832 5.794623 7.480899 40 H 4.926434 7.376972 7.951915 3.621672 5.633261 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125097 43 H 7.374420 2.555528 4.510091 5.769582 5.443746 44 H 4.150526 2.316472 6.159688 3.361969 2.072171 45 H 3.497462 3.846187 6.772743 2.721006 2.044631 46 H 4.208446 4.651657 5.471224 2.630918 5.190208 47 H 3.463483 4.388795 6.572839 3.945901 5.962666 48 H 4.611361 3.467375 4.882057 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195200 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750348 9.976955 0.000000 11 C 2.203530 1.322417 5.676940 11.357496 2.087278 12 C 2.435018 3.603345 3.376483 10.049096 3.473956 13 C 3.297851 4.422834 2.970392 10.011491 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743684 6.945888 3.172147 10.364903 6.792778 16 C 4.718313 6.437761 1.305080 8.894083 5.991808 17 C 6.039411 8.044846 2.306741 7.760520 7.355077 18 C 5.253637 7.379256 1.378673 6.862443 6.561249 19 C 8.261961 10.414766 6.486626 1.163221 9.128201 20 C 5.644368 7.883927 2.462906 5.393103 6.870753 21 C 6.556437 8.808008 3.732668 4.832395 7.737550 22 C 7.281676 9.533468 4.877863 3.510317 8.356366 23 C 7.207972 9.424020 5.089848 2.592209 8.192289 24 C 6.386203 8.563547 4.252123 3.510804 7.374319 25 C 5.553125 7.755975 2.871227 4.833461 6.673551 26 C 4.022955 4.382452 4.426895 11.345027 4.658971 27 C 4.396863 4.502871 5.181689 11.508516 4.787260 28 C 5.482426 5.080285 6.531169 12.821387 5.634393 29 C 6.175046 5.529959 7.207921 13.914758 6.305160 30 C 5.915520 5.427869 6.690447 13.789894 6.207727 31 C 4.908449 4.873117 5.365948 12.571723 5.433844 32 H 2.101074 2.151185 6.371507 9.685056 1.081949 33 H 3.232396 2.149346 6.170076 12.300217 3.147146 34 H 3.262998 5.058650 1.906682 8.163001 4.411174 35 H 5.086794 6.131017 3.322074 10.947748 6.144431 36 H 6.909614 8.932974 3.350807 7.717456 8.208693 37 H 6.923306 9.125820 4.073574 5.635902 8.126799 38 H 8.111515 10.342280 5.835943 3.493278 9.153676 39 H 6.646484 8.714821 4.891954 3.494492 7.516600 40 H 5.143496 7.243497 2.525527 5.647320 6.242310 41 H 4.188439 4.577603 4.923454 10.698693 4.595745 42 H 7.122893 6.256777 8.280926 14.915693 7.130769 43 H 6.712483 6.093374 7.452643 14.704490 6.974870 44 H 3.262900 3.954971 4.085795 10.978692 4.118101 45 H 2.525560 4.187328 2.767148 9.223515 3.752842 46 H 5.648036 6.985943 2.990064 9.638147 6.684027 47 H 6.642927 7.932704 3.470417 10.546508 7.753031 48 H 6.086545 6.954890 4.179176 11.326856 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393183 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901276 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969535 2.522562 1.504346 2.481244 17 C 7.214633 4.789586 4.817667 3.915578 4.672498 18 C 6.681405 4.387829 4.270034 3.670743 4.346642 19 C 10.395019 8.971963 8.927804 8.919859 9.263328 20 C 7.400797 5.369051 5.282676 4.933505 5.478242 21 C 8.387381 6.411957 6.528232 6.146275 6.769010 22 C 9.269616 7.492048 7.594794 7.344568 7.885153 23 C 9.276114 7.683375 7.628823 7.543309 7.934234 24 C 8.393906 6.839671 6.597722 6.598997 6.872929 25 C 7.415347 5.641199 5.342531 5.237032 5.562493 26 C 3.319376 2.518484 1.525002 2.538028 2.997899 27 C 3.752880 3.588086 2.534632 3.622767 3.664267 28 C 4.416881 4.729876 3.809715 4.770086 4.655180 29 C 4.715338 5.090188 4.354571 5.125929 5.093295 30 C 4.371714 4.400237 3.851725 4.424439 4.633989 31 C 3.675739 3.114045 2.564712 3.127951 3.614828 32 H 3.132262 4.460886 5.220195 6.637871 7.643572 33 H 1.081054 2.858611 3.601924 4.874268 5.925663 34 H 4.415378 2.666160 1.923663 2.470061 3.065416 35 H 4.905734 2.736072 2.168891 1.093359 2.154217 36 H 8.131720 5.747492 5.876958 4.951734 5.671624 37 H 8.626151 6.565058 6.820638 6.312885 7.046715 38 H 10.104674 8.352805 8.556346 8.275266 8.863506 39 H 8.646883 7.296808 6.938827 7.074677 7.214810 40 H 6.870032 5.155172 4.626918 4.613640 4.791265 41 H 4.048347 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176490 6.056580 43 H 5.012789 5.081097 4.701141 5.099711 5.346361 44 H 2.716862 1.091089 2.189668 2.811065 4.223249 45 H 3.299424 1.091275 2.177360 2.733009 4.179109 46 H 6.091905 4.227435 2.788686 2.170468 1.092470 47 H 6.849757 4.710492 3.514996 2.171235 1.092975 48 H 5.883048 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740304 6.610884 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722653 3.028501 2.502837 3.717684 1.403242 22 C 5.979258 4.406266 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270246 1.428988 2.800894 24 C 5.545499 4.944598 3.764677 2.452393 2.425339 25 C 4.161961 3.764134 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756036 10.290128 6.762856 27 C 4.871986 7.236016 6.550082 10.519083 7.365225 28 C 6.126772 8.529385 7.903097 11.853123 8.744971 29 C 6.579275 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224544 7.967915 12.730617 9.097343 31 C 4.534390 6.862922 6.616154 11.491488 7.769961 32 H 6.778146 7.957508 7.075125 8.929942 7.175035 33 H 5.731468 7.623106 7.225671 11.307619 8.093146 34 H 2.422940 4.172675 3.157570 7.099723 3.771670 35 H 2.119445 4.264706 4.333195 9.802785 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829004 2.741400 2.729876 4.583035 2.163415 38 H 6.866383 5.069097 4.648070 2.675522 3.408055 39 H 6.187484 5.883560 4.634032 2.675960 3.408626 40 H 3.784548 4.035320 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752242 6.897213 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521882 8.787648 8.671980 13.627040 9.876254 44 H 3.379675 5.139493 5.008746 9.885176 6.130643 45 H 2.556776 3.927376 3.540341 8.132693 4.485855 46 H 2.766980 4.796040 4.187495 8.573709 5.083853 47 H 2.690400 4.482066 4.395355 9.435930 5.582070 48 H 3.436364 5.706828 5.403153 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036285 9.077191 9.030881 7.922139 6.712024 27 C 8.697889 9.605021 9.358669 8.136326 7.052379 28 C 10.081135 10.988227 10.717047 9.472510 8.413208 29 C 10.846609 11.853380 11.708250 10.518009 9.377269 30 C 10.332296 11.439234 11.457124 10.361436 9.131447 31 C 8.978976 10.109927 10.189649 9.146655 7.884818 32 H 7.951011 8.403074 8.135498 7.371881 6.861227 33 H 9.105949 10.073247 10.138288 9.240067 8.181390 34 H 5.102826 5.998506 5.846030 4.729598 3.535329 35 H 6.804434 8.074368 8.403164 7.546257 6.171280 36 H 2.932173 4.252794 5.275723 5.289054 4.292012 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247278 9.039780 8.662336 7.388227 6.405608 42 H 11.923665 12.919328 12.745114 11.534161 10.415424 43 H 11.065179 12.224315 12.324942 11.274796 10.012088 44 H 7.095156 8.253889 8.567173 7.791000 6.554632 45 H 5.426230 6.526806 6.825645 6.107238 4.917447 46 H 6.440597 7.428204 7.307458 6.150578 4.919997 47 H 6.779492 7.936317 8.091868 7.127217 5.814843 48 H 7.831906 8.934948 8.934952 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626983 5.615446 6.434939 7.196480 7.206208 33 H 3.175244 3.709718 4.123615 4.110879 3.623958 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340678 9.143711 10.514344 11.166406 10.527601 38 H 10.055527 10.629029 12.014606 12.850500 12.390244 39 H 8.144230 8.173374 9.454818 10.592485 10.577922 40 H 5.893122 6.116813 7.454630 8.467362 8.313464 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438185 46 H 3.324181 3.653381 4.731826 5.436310 5.219640 47 H 4.007284 4.726372 5.636925 5.956814 5.402238 48 H 2.666387 3.192212 3.926267 4.231990 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470717 0.000000 33 H 3.117093 4.163235 0.000000 34 H 4.434913 5.042224 4.992239 0.000000 35 H 2.835496 7.123683 4.774904 3.474303 0.000000 36 H 7.861105 8.762333 8.544106 5.215459 5.207898 37 H 9.150538 8.406422 9.278500 5.631184 6.818203 38 H 11.044694 9.158247 10.911239 7.021996 8.942651 39 H 9.440823 7.425720 9.519081 5.018921 8.084031 40 H 7.126587 6.496653 7.598511 2.751778 5.630507 41 H 3.369662 5.280077 4.272401 3.172680 4.523885 42 H 3.390750 7.977541 4.877955 6.933499 6.066762 43 H 2.136516 7.994237 4.119915 6.556854 4.579256 44 H 2.813415 5.156330 2.673273 3.645021 2.556165 45 H 4.109554 4.603390 3.784970 2.558647 3.023072 46 H 4.246819 7.427319 6.271311 2.645510 3.063039 47 H 4.425964 8.601980 6.839894 3.873591 2.512080 48 H 3.062079 7.887300 5.749814 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312150 0.000000 38 H 4.712154 2.456456 0.000000 39 H 6.302989 4.960223 4.307014 0.000000 40 H 4.764244 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803813 10.085512 7.323672 5.425282 42 H 11.096166 12.249450 13.921833 11.567015 9.485170 43 H 9.734942 11.177536 13.144243 11.543285 9.235497 44 H 6.030373 7.107155 9.061163 8.306121 6.113385 45 H 4.832735 5.528913 7.345089 6.678407 4.606665 46 H 5.806956 6.876191 8.453100 6.377291 4.041500 47 H 5.372176 6.964967 8.864990 7.545910 5.158574 48 H 6.702977 8.111886 9.923965 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996543 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494494 6.390395 6.054170 4.766650 4.410677 47 H 4.896078 6.869821 5.981175 4.904676 4.824805 48 H 3.557383 5.128037 4.538488 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609586535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3257 381. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000730 0.000000369 2 9 0.000000284 0.000001119 0.000000684 3 9 -0.000000502 0.000000327 -0.000000134 4 8 -0.000000092 -0.000000039 -0.000000341 5 7 0.000000658 -0.000000093 0.000000193 6 7 0.000000966 -0.000000679 0.000000360 7 7 0.000000904 -0.000000621 0.000000301 8 7 -0.000000270 0.000000084 -0.000000077 9 7 -0.000000447 -0.000002056 -0.000001204 10 6 0.000000933 -0.000000817 0.000000156 11 6 0.000001060 0.000000040 0.000000547 12 6 0.000000497 0.000000016 0.000000320 13 6 0.000000098 0.000000452 0.000000182 14 6 -0.000000208 0.000000586 0.000000205 15 6 -0.000000646 0.000000822 0.000000023 16 6 -0.000000052 0.000000481 0.000000060 17 6 0.000000010 0.000000356 0.000000030 18 6 -0.000000148 -0.000000113 0.000000104 19 6 -0.000000244 -0.000001799 -0.000000886 20 6 -0.000000184 -0.000000462 -0.000000279 21 6 -0.000000031 -0.000000606 -0.000000439 22 6 -0.000000031 -0.000001045 -0.000000548 23 6 -0.000000412 -0.000001255 -0.000000754 24 6 -0.000000513 -0.000001136 -0.000000864 25 6 -0.000000418 -0.000000754 -0.000000503 26 6 -0.000000007 0.000000505 0.000000288 27 6 -0.000000143 0.000000306 -0.000000068 28 6 -0.000000338 0.000000519 0.000000117 29 6 -0.000000106 0.000000898 0.000000329 30 6 0.000000122 0.000001087 0.000000475 31 6 0.000000027 0.000000993 0.000000447 32 1 0.000001045 -0.000001171 0.000000057 33 1 0.000000955 0.000000167 0.000000660 34 1 -0.000000235 -0.000000205 0.000000025 35 1 -0.000000059 0.000001003 0.000000400 36 1 0.000000088 0.000000296 0.000000159 37 1 0.000000159 -0.000000410 -0.000000106 38 1 0.000000064 -0.000001159 -0.000000485 39 1 -0.000000626 -0.000001378 -0.000000945 40 1 -0.000000542 -0.000000634 -0.000000594 41 1 -0.000000356 0.000000031 -0.000000182 42 1 -0.000000180 0.000001019 0.000000387 43 1 0.000000184 0.000001394 0.000000751 44 1 0.000000644 0.000000493 0.000000541 45 1 0.000000541 0.000000078 0.000000418 46 1 -0.000000830 0.000000554 -0.000000230 47 1 -0.000000837 0.000001052 0.000000009 48 1 -0.000000721 0.000001022 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000046 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= -5.37D-11 DEPred=-1.28D-11 R= 4.19D+00 Trust test= 4.19D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00179 0.00263 0.00304 0.00398 0.00496 Eigenvalues --- 0.00803 0.00946 0.01213 0.01434 0.01630 Eigenvalues --- 0.01798 0.01925 0.02045 0.02069 0.02080 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02251 0.02254 0.02268 0.02301 0.02400 Eigenvalues --- 0.02486 0.02511 0.03132 0.04642 0.04656 Eigenvalues --- 0.04918 0.05119 0.05453 0.05540 0.05583 Eigenvalues --- 0.05746 0.06028 0.06643 0.06718 0.07158 Eigenvalues --- 0.07424 0.08547 0.08576 0.09881 0.12627 Eigenvalues --- 0.15065 0.15598 0.15819 0.15890 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16018 0.16105 0.16190 0.16892 0.18481 Eigenvalues --- 0.18974 0.19325 0.20812 0.22014 0.22148 Eigenvalues --- 0.22362 0.22970 0.23099 0.23367 0.23889 Eigenvalues --- 0.23976 0.24597 0.24782 0.24868 0.24975 Eigenvalues --- 0.25085 0.25136 0.25822 0.26168 0.26649 Eigenvalues --- 0.27460 0.29431 0.29436 0.29562 0.31168 Eigenvalues --- 0.32503 0.33452 0.34454 0.34519 0.34530 Eigenvalues --- 0.34664 0.34692 0.34835 0.35318 0.35360 Eigenvalues --- 0.35415 0.35445 0.35477 0.35492 0.35631 Eigenvalues --- 0.35702 0.35963 0.36038 0.36461 0.36904 Eigenvalues --- 0.39759 0.40444 0.41051 0.41842 0.42340 Eigenvalues --- 0.42885 0.44260 0.45365 0.45773 0.46526 Eigenvalues --- 0.46736 0.46819 0.47490 0.47540 0.47934 Eigenvalues --- 0.48041 0.48404 0.49123 0.50719 0.51452 Eigenvalues --- 0.52453 0.53711 0.54137 0.56062 0.59289 Eigenvalues --- 0.63680 0.67860 1.26058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.56609559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79061025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -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 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.584288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979599 6.699423 2 9 0 -1.992927 10.817313 2.790001 3 9 0 2.391723 9.344669 -0.041140 4 8 0 1.083765 8.428162 4.480960 5 7 0 1.110812 11.214837 5.090537 6 7 0 2.125985 10.941473 5.938224 7 7 0 2.680496 12.652119 4.565142 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766337 4.199556 11.972102 10 6 0 3.039765 11.828161 5.583319 11 6 0 1.458916 12.232381 4.281685 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369927 7.119546 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183657 7.277681 8.054403 18 6 0 -0.864064 7.030347 7.772207 19 6 0 2.981157 4.681604 11.262028 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362718 10.063659 22 6 0 0.820016 5.786824 10.912812 23 6 0 2.016297 5.273469 10.389819 24 6 0 2.265858 5.345449 9.012164 25 6 0 1.325418 5.920751 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860407 0.785719 31 6 0 -0.891558 10.436087 2.100027 32 1 0 3.997565 11.885216 6.083296 33 1 0 0.800388 12.633056 3.523741 34 1 0 0.898005 7.980127 5.330226 35 1 0 -2.210837 8.979662 4.144130 36 1 0 -2.733850 7.070063 8.960986 37 1 0 -1.020676 6.776091 10.485700 38 1 0 0.630830 5.739535 11.979777 39 1 0 3.190776 4.948394 8.607665 40 1 0 1.513888 5.969583 7.105306 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462835 10.805718 -0.986424 43 1 0 -1.565312 11.471708 0.356971 44 1 0 -0.941793 11.087779 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490345 6.497008 3.635661 47 1 0 -2.265411 6.519778 3.637630 48 1 0 -1.371614 7.427554 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447155 3.883773 5.610024 2.852695 0.000000 6 N 5.939293 5.185765 6.194609 3.086514 1.350509 7 N 7.633133 5.325272 5.678067 4.516463 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385322 9 N 9.349189 12.699402 13.140766 9.010800 10.179485 10 C 7.219430 5.844007 6.182412 4.074447 2.083232 11 C 6.595980 4.017805 5.281649 3.827862 1.345665 12 C 4.088689 3.015327 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597439 2.963711 5.059359 16 C 1.737195 4.233894 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976862 5.927835 18 C 2.543212 6.359074 8.775228 4.071884 5.348032 19 C 8.188816 11.582904 12.241454 7.976194 9.179794 20 C 3.982842 7.642766 9.471578 4.748526 6.060818 21 C 4.699232 8.734569 10.828693 6.071169 7.054562 22 C 6.073791 9.959845 11.624008 6.958085 7.965347 23 C 6.764638 10.225718 11.203594 6.762863 8.012624 24 C 6.297181 9.316322 9.898076 5.606449 7.152832 25 C 4.981850 7.997017 8.961797 4.468596 6.129276 26 C 5.268036 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931967 2.343692 3.610253 4.800010 4.714662 31 C 5.611592 1.354404 4.068872 3.688157 3.682267 32 H 8.007344 6.918974 6.822156 4.796762 3.125431 33 H 6.776536 3.411437 5.104332 4.321771 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250551 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605829 6.040634 6.851347 37 H 4.423417 8.746458 11.360300 6.573805 7.304347 38 H 6.770046 10.822196 12.672813 7.979106 8.813112 39 H 7.122441 9.755009 9.734862 5.794650 7.480958 40 H 4.926429 7.376997 7.951949 3.621713 5.633334 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597852 5.994215 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443738 44 H 4.150510 2.316473 6.159691 3.361969 2.072169 45 H 3.497459 3.846192 6.772741 2.721005 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190210 47 H 3.463489 4.388796 6.572843 3.945899 5.962667 48 H 4.611364 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453170 6.446444 0.000000 9 N 9.195210 11.291055 7.632473 0.000000 10 C 1.321805 1.358184 5.750360 9.976977 0.000000 11 C 2.203530 1.322417 5.676946 11.357508 2.087278 12 C 2.435019 3.603345 3.376478 10.049089 3.473956 13 C 3.297844 4.422840 2.970391 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364902 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039420 8.044843 2.306741 7.760518 7.355084 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261971 10.414786 6.486625 1.163221 9.128222 20 C 5.644377 7.883937 2.462906 5.393102 6.870767 21 C 6.556410 8.807977 3.732663 4.832395 7.737525 22 C 7.281653 9.533444 4.877859 3.510317 8.356346 23 C 7.207981 9.424038 5.089848 2.592210 8.192308 24 C 6.386247 8.563606 4.252126 3.510804 7.374379 25 C 5.553174 7.756033 2.871231 4.833460 6.673611 26 C 4.022939 4.382451 4.426895 11.345026 4.658958 27 C 4.396840 4.502875 5.181690 11.508517 4.787243 28 C 5.482400 5.080284 6.531170 12.821389 5.634370 29 C 6.175022 5.529949 7.207921 13.914758 6.305136 30 C 5.915501 5.427854 6.690447 13.789893 6.207706 31 C 4.908435 4.873106 5.365947 12.571721 5.433828 32 H 2.101074 2.151185 6.371522 9.685085 1.081949 33 H 3.232397 2.149346 6.170079 12.300227 3.147146 34 H 3.262998 5.058669 1.906682 8.163000 4.411184 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909623 8.932969 3.350806 7.717452 8.208700 37 H 6.923252 9.125753 4.073565 5.635904 8.126741 38 H 8.111474 10.342231 5.835937 3.493278 9.153633 39 H 6.646554 8.714915 4.891960 3.494491 7.516692 40 H 5.143581 7.243596 2.525537 5.647321 6.242409 41 H 4.188415 4.577615 4.923456 10.698695 4.595732 42 H 7.122868 6.256765 8.280926 14.915694 7.130742 43 H 6.712467 6.093355 7.452642 14.704488 6.974848 44 H 3.262904 3.954966 4.085785 10.978681 4.118101 45 H 2.525567 4.187327 2.767143 9.223503 3.752846 46 H 5.648030 6.985955 2.990064 9.638147 6.684028 47 H 6.642926 7.932709 3.470417 10.546508 7.753033 48 H 6.086536 6.954893 4.179175 11.326855 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214624 4.789576 4.817664 3.915578 4.672503 18 C 6.681403 4.387820 4.270031 3.670743 4.346645 19 C 10.395029 8.971956 8.927801 8.919858 9.263328 20 C 7.400799 5.369041 5.282672 4.933504 5.478244 21 C 8.387344 6.411921 6.528213 6.146269 6.769016 22 C 9.269587 7.492017 7.594777 7.344564 7.885159 23 C 9.276121 7.683366 7.628820 7.543308 7.934234 24 C 8.393951 6.839687 6.597734 6.599000 6.872924 25 C 7.415393 5.641219 5.342546 5.237037 5.562487 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416893 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601938 4.874272 5.925677 34 H 4.415396 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131708 5.747482 5.876955 4.951734 5.671629 37 H 8.626081 6.565000 6.820606 6.312874 7.046724 38 H 10.104623 8.352761 8.556321 8.275259 8.863514 39 H 8.646959 7.296842 6.938850 7.074684 7.214801 40 H 6.870116 5.155219 4.626952 4.613649 4.791251 41 H 4.048369 3.828854 2.726278 3.862662 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012780 5.081098 4.701141 5.099711 5.346363 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871987 7.236016 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579276 8.992575 8.553282 12.906814 9.546380 30 C 5.875479 8.224541 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616151 11.491486 7.769958 32 H 6.778156 7.957521 7.075141 8.929971 7.175054 33 H 5.731465 7.623088 7.225664 11.307627 8.093143 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787644 8.671976 13.627038 9.876251 44 H 3.379665 5.139475 5.008731 9.885165 6.130628 45 H 2.556775 3.927366 3.540330 8.132681 4.485842 46 H 2.766980 4.796044 4.187497 8.573709 5.083855 47 H 2.690401 4.482074 4.395359 9.435931 5.582074 48 H 3.436364 5.706832 5.403154 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030879 7.922152 6.712039 27 C 8.697874 9.605009 9.358670 8.136342 7.052396 28 C 10.081120 10.988214 10.717048 9.472525 8.413224 29 C 10.846593 11.853367 11.708250 10.518023 9.377284 30 C 10.332279 11.439219 11.457122 10.361449 9.131460 31 C 8.978957 10.109911 10.189646 9.146667 7.884831 32 H 7.950992 8.403060 8.135525 7.371949 6.861295 33 H 9.105908 10.073214 10.138293 9.240108 8.181432 34 H 5.102811 5.998493 5.846029 4.729611 3.535346 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388244 6.405627 42 H 11.923650 12.919315 12.745114 11.534175 10.415439 43 H 11.065160 12.224298 12.324939 11.274808 10.012100 44 H 7.095115 8.253853 8.567161 7.791011 6.554645 45 H 5.426189 6.526770 6.825632 6.107250 4.917465 46 H 6.440605 7.428212 7.307458 6.150571 4.919988 47 H 6.779508 7.936331 8.091870 7.127206 5.814830 48 H 7.831911 8.934952 8.934952 7.822163 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434907 7.196447 7.206181 33 H 3.175267 3.709756 4.123654 4.110905 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220823 37 H 8.340648 9.143684 10.514317 11.166377 10.527569 38 H 10.055504 10.629008 12.014585 12.850478 12.390221 39 H 8.144255 8.173402 9.454846 10.592511 10.577946 40 H 5.893154 6.116848 7.454662 8.467392 8.313492 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470698 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042232 4.992260 0.000000 35 H 2.835494 7.123683 4.774897 3.474305 0.000000 36 H 7.861102 8.762348 8.544083 5.215458 5.207899 37 H 9.150506 8.406370 9.278426 5.631159 6.818190 38 H 11.044670 9.158209 10.911184 7.021977 8.942643 39 H 9.440846 7.425823 9.519152 5.018945 8.084039 40 H 7.126615 6.496758 7.598589 2.751819 5.630516 41 H 3.369662 5.280055 4.272442 3.172681 4.523885 42 H 3.390750 7.977504 4.877981 6.933499 6.066761 43 H 2.136516 7.994210 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645018 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246821 7.427317 6.271332 2.645508 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803788 10.085493 7.323702 5.425319 42 H 11.096165 12.249422 13.921811 11.567042 9.485200 43 H 9.734939 11.177504 13.144219 11.543308 9.235523 44 H 6.030355 7.107091 9.061113 8.306150 6.113423 45 H 4.832725 5.528849 7.345040 6.678436 4.606710 46 H 5.806961 6.876203 8.453110 6.377278 4.041480 47 H 5.372184 6.964992 8.865011 7.545891 5.158545 48 H 6.702982 8.111891 9.923971 8.087155 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608955344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1352 736. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000066 0.000000742 0.000000399 2 9 0.000000350 0.000001112 0.000000684 3 9 -0.000000456 0.000000300 -0.000000144 4 8 -0.000000125 -0.000000099 -0.000000072 5 7 0.000000685 -0.000000276 0.000000443 6 7 0.000000705 -0.000000538 0.000000131 7 7 0.000001265 -0.000000579 0.000000488 8 7 -0.000000134 0.000000073 -0.000000155 9 7 -0.000000410 -0.000002082 -0.000001169 10 6 0.000000987 -0.000000711 0.000000104 11 6 0.000000883 -0.000000167 0.000000436 12 6 0.000000523 0.000000255 0.000000365 13 6 -0.000000028 0.000000292 0.000000163 14 6 -0.000000183 0.000000653 0.000000171 15 6 -0.000000698 0.000000855 -0.000000012 16 6 -0.000000183 0.000000466 0.000000180 17 6 -0.000000090 0.000000316 0.000000135 18 6 -0.000000155 -0.000000005 -0.000000122 19 6 -0.000000390 -0.000001697 -0.000001007 20 6 -0.000000172 -0.000000475 -0.000000364 21 6 -0.000000043 -0.000000651 -0.000000230 22 6 -0.000000122 -0.000001044 -0.000000502 23 6 -0.000000235 -0.000001347 -0.000000749 24 6 -0.000000428 -0.000001151 -0.000000741 25 6 -0.000000397 -0.000000704 -0.000000600 26 6 -0.000000043 0.000000540 0.000000187 27 6 -0.000000249 0.000000324 0.000000044 28 6 -0.000000307 0.000000536 0.000000043 29 6 -0.000000127 0.000000885 0.000000328 30 6 0.000000058 0.000001093 0.000000575 31 6 0.000000114 0.000000903 0.000000468 32 1 0.000001038 -0.000001181 0.000000078 33 1 0.000000910 0.000000214 0.000000576 34 1 -0.000000171 -0.000000122 -0.000000187 35 1 -0.000000026 0.000000960 0.000000414 36 1 0.000000005 0.000000322 0.000000148 37 1 0.000000152 -0.000000467 -0.000000106 38 1 0.000000030 -0.000001172 -0.000000503 39 1 -0.000000625 -0.000001343 -0.000000979 40 1 -0.000000512 -0.000000617 -0.000000566 41 1 -0.000000361 0.000000028 -0.000000182 42 1 -0.000000181 0.000001035 0.000000354 43 1 0.000000191 0.000001402 0.000000730 44 1 0.000000677 0.000000477 0.000000623 45 1 0.000000561 0.000000049 0.000000309 46 1 -0.000000820 0.000000541 -0.000000223 47 1 -0.000000810 0.000001063 0.000000004 48 1 -0.000000718 0.000000994 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000616 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 0.000000030 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 2.59D-11 DEPred=-1.58D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00183 0.00255 0.00307 0.00398 0.00514 Eigenvalues --- 0.00799 0.00944 0.01201 0.01436 0.01628 Eigenvalues --- 0.01798 0.01924 0.02044 0.02069 0.02079 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02251 0.02253 0.02267 0.02301 0.02397 Eigenvalues --- 0.02486 0.02510 0.03129 0.04641 0.04653 Eigenvalues --- 0.04897 0.05113 0.05455 0.05539 0.05582 Eigenvalues --- 0.05762 0.06017 0.06633 0.06717 0.07160 Eigenvalues --- 0.07425 0.08545 0.08581 0.09877 0.12623 Eigenvalues --- 0.15042 0.15596 0.15807 0.15893 0.15958 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16105 0.16193 0.16899 0.18436 Eigenvalues --- 0.18965 0.19334 0.20781 0.22011 0.22111 Eigenvalues --- 0.22332 0.22968 0.23091 0.23371 0.23891 Eigenvalues --- 0.23974 0.24593 0.24778 0.24864 0.24975 Eigenvalues --- 0.25084 0.25138 0.25826 0.26170 0.26645 Eigenvalues --- 0.27453 0.29436 0.29451 0.29558 0.31174 Eigenvalues --- 0.32493 0.33470 0.34454 0.34516 0.34523 Eigenvalues --- 0.34608 0.34689 0.34831 0.35315 0.35355 Eigenvalues --- 0.35415 0.35445 0.35477 0.35491 0.35625 Eigenvalues --- 0.35696 0.35963 0.36048 0.36418 0.36908 Eigenvalues --- 0.39709 0.40434 0.41035 0.41837 0.42339 Eigenvalues --- 0.42878 0.44241 0.45366 0.45740 0.46532 Eigenvalues --- 0.46719 0.46819 0.47502 0.47532 0.47926 Eigenvalues --- 0.48030 0.48433 0.49110 0.50727 0.51366 Eigenvalues --- 0.52412 0.53707 0.54129 0.56077 0.59270 Eigenvalues --- 0.63690 0.67860 1.26039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.73434387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82886107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 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0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 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D84 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11699 -0.00000 0.00000 -0.00000 -0.00000 -3.11699 D88 0.01522 -0.00000 0.00000 -0.00000 -0.00000 0.01522 D89 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D90 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D91 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D92 -3.13167 -0.00000 0.00000 -0.00000 -0.00000 -3.13167 D93 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D94 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D95 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D96 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13287 -0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D100 0.00491 -0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.843599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979603 6.699427 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110818 11.214836 5.090536 6 7 0 2.125979 10.941476 5.938237 7 7 0 2.680519 12.652098 4.565138 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766342 4.199561 11.972101 10 6 0 3.039770 11.828152 5.583329 11 6 0 1.458938 12.232366 4.281673 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352563 8.344649 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895776 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981161 4.681608 11.262026 20 6 0 0.123594 6.433525 8.681912 21 6 0 -0.110614 6.362682 10.063656 22 6 0 0.820001 5.786790 10.912807 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265877 5.345489 9.012169 25 6 0 1.325436 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492819 0.044271 30 6 0 -0.778891 10.860404 0.785716 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885207 6.083316 33 1 0 0.800421 12.633035 3.523716 34 1 0 0.898003 7.980133 5.330227 35 1 0 -2.210839 8.979669 4.144135 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020707 6.776024 10.485695 38 1 0 0.630802 5.739471 11.979769 39 1 0 3.190809 4.948463 8.607672 40 1 0 1.513918 5.969649 7.105315 41 1 0 1.961097 8.671641 2.422041 42 1 0 0.462828 10.805708 -0.986429 43 1 0 -1.565316 11.471706 0.356967 44 1 0 -0.941789 11.087790 4.836459 45 1 0 -0.251483 10.115239 6.146727 46 1 0 -0.490352 6.497012 3.635664 47 1 0 -2.265419 6.519785 3.637637 48 1 0 -1.371623 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610028 2.852690 0.000000 6 N 5.939288 5.185770 6.194630 3.086518 1.350509 7 N 7.633138 5.325283 5.678064 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385320 9 N 9.349190 12.699404 13.140763 9.010800 10.179480 10 C 7.219427 5.844016 6.182429 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827846 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927839 18 C 2.543212 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241452 7.976194 9.179790 20 C 3.982842 7.642769 9.471577 4.748527 6.060819 21 C 4.699232 8.734584 10.828703 6.071181 7.054588 22 C 6.073791 9.959858 11.624016 6.958095 7.965369 23 C 6.764639 10.225721 11.203591 6.762863 8.012621 24 C 6.297183 9.316314 9.898063 5.606437 7.152804 25 C 4.981853 7.997008 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688157 3.682272 32 H 8.007337 6.918983 6.822182 4.796761 3.125431 33 H 6.776551 3.411447 5.104300 4.321750 2.136015 34 H 4.098935 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746484 11.360318 6.573827 7.304395 38 H 6.770045 10.822215 12.672827 7.979122 8.813147 39 H 7.122444 9.754992 9.734839 5.794628 7.480911 40 H 4.926433 7.376978 7.951923 3.621681 5.633277 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316472 6.159689 3.361969 2.072170 45 H 3.497462 3.846188 6.772743 2.721006 2.044631 46 H 4.208446 4.651658 5.471226 2.630917 5.190209 47 H 3.463484 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882058 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195201 11.291036 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976959 0.000000 11 C 2.203530 1.322417 5.676941 11.357497 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364903 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760520 7.355079 18 C 5.253640 7.379258 1.378673 6.862443 6.561252 19 C 8.261962 10.414769 6.486626 1.163221 9.128205 20 C 5.644370 7.883929 2.462906 5.393103 6.870756 21 C 6.556431 8.808001 3.732667 4.832395 7.737545 22 C 7.281670 9.533462 4.877862 3.510317 8.356361 23 C 7.207973 9.424024 5.089848 2.592210 8.192293 24 C 6.386212 8.563560 4.252124 3.510804 7.374332 25 C 5.553135 7.755988 2.871228 4.833461 6.673564 26 C 4.022951 4.382452 4.426895 11.345026 4.658967 27 C 4.396857 4.502872 5.181690 11.508516 4.787255 28 C 5.482419 5.080284 6.531170 12.821387 5.634386 29 C 6.175040 5.529956 7.207921 13.914757 6.305153 30 C 5.915514 5.427864 6.690447 13.789894 6.207721 31 C 4.908445 4.873113 5.365948 12.571722 5.433840 32 H 2.101074 2.151185 6.371510 9.685061 1.081949 33 H 3.232396 2.149346 6.170076 12.300218 3.147146 34 H 3.262998 5.058655 1.906682 8.163000 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909617 8.932973 3.350807 7.717456 8.208696 37 H 6.923294 9.125805 4.073572 5.635903 8.126786 38 H 8.111506 10.342268 5.835941 3.493278 9.153666 39 H 6.646499 8.714842 4.891956 3.494492 7.516620 40 H 5.143515 7.243520 2.525530 5.647320 6.242333 41 H 4.188432 4.577605 4.923454 10.698693 4.595741 42 H 7.122886 6.256773 8.280926 14.915693 7.130761 43 H 6.712479 6.093368 7.452643 14.704489 6.974864 44 H 3.262901 3.954970 4.085792 10.978687 4.118102 45 H 2.525562 4.187328 2.767147 9.223510 3.752843 46 H 5.648034 6.985946 2.990065 9.638148 6.684027 47 H 6.642927 7.932705 3.470418 10.546509 7.753032 48 H 6.086543 6.954890 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214632 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387827 4.270033 3.670743 4.346643 19 C 10.395020 8.971960 8.927803 8.919858 9.263329 20 C 7.400797 5.369048 5.282675 4.933505 5.478243 21 C 8.387372 6.411948 6.528227 6.146273 6.769012 22 C 9.269608 7.492040 7.594789 7.344567 7.885155 23 C 9.276114 7.683371 7.628822 7.543309 7.934234 24 C 8.393916 6.839673 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237033 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588086 2.534632 3.622767 3.664267 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925667 34 H 4.415383 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626134 6.565044 6.820631 6.312882 7.046717 38 H 10.104661 8.352794 8.556340 8.275264 8.863508 39 H 8.646900 7.296815 6.938832 7.074679 7.214809 40 H 6.870051 5.155182 4.626925 4.613642 4.791263 41 H 4.048353 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176490 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346361 44 H 2.716860 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788686 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126772 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534390 6.862921 6.616153 11.491487 7.769960 32 H 6.778149 7.957512 7.075129 8.929947 7.175040 33 H 5.731468 7.623102 7.225669 11.307620 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771670 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583036 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752242 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521882 8.787647 8.671979 13.627039 9.876253 44 H 3.379672 5.139488 5.008742 9.885172 6.130638 45 H 2.556776 3.927374 3.540338 8.132688 4.485851 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482068 4.395356 9.435932 5.582072 48 H 3.436364 5.706829 5.403153 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030880 7.922141 6.712027 27 C 8.697885 9.605018 9.358669 8.136330 7.052383 28 C 10.081131 10.988224 10.717047 9.472513 8.413211 29 C 10.846605 11.853377 11.708250 10.518012 9.377273 30 C 10.332292 11.439230 11.457123 10.361439 9.131450 31 C 8.978971 10.109923 10.189648 9.146657 7.884820 32 H 7.951008 8.403071 8.135504 7.371896 6.861242 33 H 9.105939 10.073238 10.138288 9.240076 8.181399 34 H 5.102822 5.998503 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252795 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247275 9.039777 8.662336 7.388231 6.405613 42 H 11.923661 12.919325 12.745114 11.534164 10.415427 43 H 11.065174 12.224310 12.324941 11.274799 10.012090 44 H 7.095145 8.253879 8.567169 7.791001 6.554634 45 H 5.426219 6.526796 6.825640 6.107239 4.917450 46 H 6.440600 7.428207 7.307459 6.150578 4.919996 47 H 6.779497 7.936321 8.091870 7.127215 5.814841 48 H 7.831908 8.934949 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434930 7.196470 7.206200 33 H 3.175250 3.709728 4.123625 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143705 10.514338 11.166399 10.527593 38 H 10.055521 10.629024 12.014601 12.850495 12.390238 39 H 8.144235 8.173380 9.454824 10.592490 10.577927 40 H 5.893129 6.116821 7.454637 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060388 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926268 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544100 5.215459 5.207898 37 H 9.150530 8.406411 9.278482 5.631178 6.818200 38 H 11.044688 9.158238 10.911225 7.021992 8.942649 39 H 9.440828 7.425742 9.519097 5.018926 8.084033 40 H 7.126593 6.496677 7.598529 2.751787 5.630509 41 H 3.369662 5.280070 4.272412 3.172680 4.523885 42 H 3.390750 7.977530 4.877961 6.933499 6.066762 43 H 2.136516 7.994229 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558646 3.023073 46 H 4.246819 7.427318 6.271317 2.645510 3.063039 47 H 4.425964 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887298 5.749818 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085508 7.323678 5.425291 42 H 11.096166 12.249443 13.921827 11.567021 9.485177 43 H 9.734942 11.177529 13.144237 11.543290 9.235503 44 H 6.030369 7.107139 9.061150 8.306127 6.113393 45 H 4.832733 5.528897 7.345077 6.678412 4.606674 46 H 5.806957 6.876194 8.453103 6.377289 4.041496 47 H 5.372178 6.964974 8.864996 7.545907 5.158568 48 H 6.702978 8.111887 9.923967 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869822 5.981175 4.904675 4.824806 48 H 3.557383 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609546444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000025 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2590 464. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000044 0.000000755 0.000000329 2 9 0.000000309 0.000001116 0.000000677 3 9 -0.000000492 0.000000322 -0.000000139 4 8 -0.000000137 -0.000000027 -0.000000260 5 7 0.000000770 -0.000000025 0.000000213 6 7 0.000000876 -0.000000685 0.000000296 7 7 0.000000883 -0.000000545 0.000000239 8 7 -0.000000264 0.000000076 -0.000000042 9 7 -0.000000418 -0.000002074 -0.000001177 10 6 0.000000935 -0.000000890 0.000000241 11 6 0.000000969 -0.000000047 0.000000515 12 6 0.000000521 0.000000071 0.000000343 13 6 0.000000078 0.000000424 0.000000162 14 6 -0.000000197 0.000000617 0.000000206 15 6 -0.000000657 0.000000818 0.000000009 16 6 -0.000000109 0.000000473 0.000000087 17 6 0.000000041 0.000000334 0.000000050 18 6 -0.000000108 -0.000000100 0.000000034 19 6 -0.000000314 -0.000001756 -0.000000947 20 6 -0.000000196 -0.000000452 -0.000000314 21 6 -0.000000008 -0.000000620 -0.000000385 22 6 -0.000000027 -0.000001047 -0.000000548 23 6 -0.000000380 -0.000001269 -0.000000764 24 6 -0.000000513 -0.000001141 -0.000000818 25 6 -0.000000402 -0.000000763 -0.000000504 26 6 -0.000000004 0.000000509 0.000000256 27 6 -0.000000196 0.000000320 -0.000000018 28 6 -0.000000302 0.000000502 0.000000111 29 6 -0.000000117 0.000000902 0.000000313 30 6 0.000000085 0.000001097 0.000000507 31 6 0.000000065 0.000000952 0.000000478 32 1 0.000001089 -0.000001164 0.000000085 33 1 0.000000981 0.000000162 0.000000674 34 1 -0.000000209 -0.000000186 -0.000000039 35 1 -0.000000049 0.000000983 0.000000404 36 1 0.000000058 0.000000299 0.000000180 37 1 0.000000144 -0.000000415 -0.000000106 38 1 0.000000054 -0.000001160 -0.000000498 39 1 -0.000000635 -0.000001366 -0.000000953 40 1 -0.000000538 -0.000000628 -0.000000589 41 1 -0.000000360 0.000000036 -0.000000188 42 1 -0.000000179 0.000001025 0.000000370 43 1 0.000000184 0.000001397 0.000000743 44 1 0.000000655 0.000000481 0.000000560 45 1 0.000000547 0.000000074 0.000000382 46 1 -0.000000833 0.000000551 -0.000000231 47 1 -0.000000832 0.000001052 0.000000008 48 1 -0.000000720 0.000001013 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000617 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 0.000000034 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= -4.55D-13 DEPred=-8.84D-12 R= 5.14D-02 Trust test= 5.14D-02 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 Eigenvalues --- 0.00180 0.00263 0.00304 0.00398 0.00497 Eigenvalues --- 0.00802 0.00945 0.01211 0.01435 0.01628 Eigenvalues --- 0.01798 0.01925 0.02046 0.02069 0.02084 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02251 0.02254 0.02268 0.02301 0.02399 Eigenvalues --- 0.02486 0.02512 0.03117 0.04641 0.04654 Eigenvalues --- 0.04914 0.05121 0.05454 0.05539 0.05583 Eigenvalues --- 0.05744 0.06028 0.06638 0.06716 0.07156 Eigenvalues --- 0.07422 0.08547 0.08575 0.09883 0.12622 Eigenvalues --- 0.15054 0.15598 0.15819 0.15891 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16018 0.16105 0.16194 0.16897 0.18470 Eigenvalues --- 0.18964 0.19320 0.20809 0.22015 0.22148 Eigenvalues --- 0.22363 0.22972 0.23110 0.23366 0.23889 Eigenvalues --- 0.23983 0.24602 0.24779 0.24865 0.24979 Eigenvalues --- 0.25085 0.25137 0.25826 0.26188 0.26651 Eigenvalues --- 0.27461 0.29431 0.29444 0.29539 0.31165 Eigenvalues --- 0.32521 0.33470 0.34453 0.34497 0.34521 Eigenvalues --- 0.34598 0.34692 0.34810 0.35319 0.35362 Eigenvalues --- 0.35415 0.35447 0.35477 0.35492 0.35631 Eigenvalues --- 0.35703 0.35962 0.36040 0.36384 0.36927 Eigenvalues --- 0.39755 0.40435 0.41044 0.41837 0.42340 Eigenvalues --- 0.42887 0.44272 0.45365 0.45784 0.46560 Eigenvalues --- 0.46749 0.46821 0.47497 0.47545 0.47923 Eigenvalues --- 0.48032 0.48445 0.49156 0.50717 0.51459 Eigenvalues --- 0.52444 0.53714 0.54140 0.56071 0.59273 Eigenvalues --- 0.63666 0.67747 1.26060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.91688471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80018185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.464720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979601 6.699424 2 9 0 -1.992927 10.817313 2.790001 3 9 0 2.391723 9.344669 -0.041140 4 8 0 1.083766 8.428163 4.480960 5 7 0 1.110812 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938224 7 7 0 2.680496 12.652119 4.565142 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766336 4.199555 11.972102 10 6 0 3.039764 11.828162 5.583318 11 6 0 1.458916 12.232381 4.281684 12 6 0 -0.109653 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369927 7.119546 3.456022 16 6 0 -1.475388 7.895769 5.810365 17 6 0 -2.183656 7.277682 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981157 4.681603 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110598 6.362716 10.063659 22 6 0 0.820015 5.786822 10.912811 23 6 0 2.016296 5.273468 10.389819 24 6 0 2.265858 5.345450 9.012164 25 6 0 1.325419 5.920753 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891558 10.436087 2.100027 32 1 0 3.997564 11.885218 6.083296 33 1 0 0.800388 12.633056 3.523740 34 1 0 0.898005 7.980128 5.330227 35 1 0 -2.210837 8.979662 4.144130 36 1 0 -2.733850 7.070065 8.960986 37 1 0 -1.020677 6.776087 10.485700 38 1 0 0.630829 5.739531 11.979777 39 1 0 3.190777 4.948396 8.607665 40 1 0 1.513889 5.969586 7.105307 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941793 11.087780 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490345 6.497008 3.635662 47 1 0 -2.265411 6.519778 3.637631 48 1 0 -1.371614 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447154 3.883772 5.610024 2.852695 0.000000 6 N 5.939292 5.185764 6.194610 3.086514 1.350509 7 N 7.633132 5.325272 5.678067 4.516463 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385323 9 N 9.349189 12.699402 13.140766 9.010800 10.179486 10 C 7.219429 5.844007 6.182412 4.074447 2.083232 11 C 6.595980 4.017805 5.281649 3.827862 1.345665 12 C 4.088688 3.015327 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976862 5.927835 18 C 2.543212 6.359074 8.775228 4.071884 5.348033 19 C 8.188816 11.582905 12.241454 7.976194 9.179795 20 C 3.982842 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734569 10.828694 6.071169 7.054564 22 C 6.073791 9.959846 11.624009 6.958085 7.965350 23 C 6.764638 10.225719 11.203594 6.762863 8.012625 24 C 6.297181 9.316322 9.898076 5.606449 7.152832 25 C 4.981851 7.997017 8.961796 4.468595 6.129276 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931967 2.343692 3.610253 4.800010 4.714662 31 C 5.611592 1.354404 4.068872 3.688157 3.682267 32 H 8.007343 6.918974 6.822157 4.796763 3.125431 33 H 6.776535 3.411437 5.104332 4.321770 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250551 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605829 6.040633 6.851346 37 H 4.423417 8.746460 11.360301 6.573806 7.304350 38 H 6.770046 10.822197 12.672813 7.979107 8.813115 39 H 7.122441 9.755008 9.734861 5.794649 7.480958 40 H 4.926430 7.376997 7.951947 3.621712 5.633332 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150509 2.316473 6.159691 3.361969 2.072169 45 H 3.497459 3.846192 6.772741 2.721004 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190210 47 H 3.463490 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446445 0.000000 9 N 9.195212 11.291057 7.632473 0.000000 10 C 1.321805 1.358184 5.750361 9.976979 0.000000 11 C 2.203530 1.322417 5.676947 11.357510 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297845 4.422840 2.970391 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039420 8.044843 2.306741 7.760518 7.355083 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261973 10.414788 6.486625 1.163221 9.128224 20 C 5.644378 7.883938 2.462906 5.393102 6.870768 21 C 6.556412 8.807979 3.732663 4.832395 7.737528 22 C 7.281656 9.533447 4.877859 3.510317 8.356349 23 C 7.207983 9.424039 5.089848 2.592210 8.192310 24 C 6.386248 8.563606 4.252126 3.510804 7.374379 25 C 5.553174 7.756033 2.871231 4.833460 6.673611 26 C 4.022939 4.382451 4.426895 11.345026 4.658959 27 C 4.396840 4.502875 5.181691 11.508517 4.787244 28 C 5.482400 5.080284 6.531170 12.821389 5.634370 29 C 6.175023 5.529949 7.207921 13.914758 6.305136 30 C 5.915501 5.427854 6.690447 13.789894 6.207706 31 C 4.908435 4.873106 5.365947 12.571722 5.433828 32 H 2.101074 2.151185 6.371523 9.685088 1.081949 33 H 3.232397 2.149346 6.170080 12.300228 3.147146 34 H 3.262999 5.058669 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909623 8.932968 3.350806 7.717452 8.208700 37 H 6.923255 9.125757 4.073566 5.635904 8.126745 38 H 8.111477 10.342235 5.835938 3.493278 9.153637 39 H 6.646554 8.714914 4.891960 3.494491 7.516691 40 H 5.143580 7.243594 2.525536 5.647320 6.242408 41 H 4.188415 4.577615 4.923456 10.698695 4.595733 42 H 7.122868 6.256765 8.280926 14.915694 7.130742 43 H 6.712467 6.093355 7.452642 14.704488 6.974848 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525567 4.187327 2.767144 9.223504 3.752846 46 H 5.648030 6.985955 2.990063 9.638146 6.684029 47 H 6.642926 7.932709 3.470417 10.546508 7.753033 48 H 6.086536 6.954893 4.179175 11.326855 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789576 4.817664 3.915578 4.672503 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395031 8.971957 8.927802 8.919858 9.263327 20 C 7.400800 5.369042 5.282673 4.933504 5.478243 21 C 8.387347 6.411922 6.528214 6.146269 6.769016 22 C 9.269589 7.492019 7.594778 7.344564 7.885158 23 C 9.276123 7.683367 7.628820 7.543308 7.934233 24 C 8.393952 6.839687 6.597734 6.599000 6.872923 25 C 7.415393 5.641219 5.342545 5.237036 5.562486 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752896 3.588085 2.534632 3.622768 3.664270 28 C 4.416893 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601938 4.874272 5.925677 34 H 4.415396 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131708 5.747482 5.876955 4.951734 5.671629 37 H 8.626085 6.565003 6.820607 6.312874 7.046724 38 H 10.104626 8.352763 8.556323 8.275259 8.863514 39 H 8.646959 7.296842 6.938850 7.074684 7.214800 40 H 6.870114 5.155218 4.626951 4.613648 4.791251 41 H 4.048369 3.828854 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012780 5.081097 4.701141 5.099711 5.346363 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579276 8.992575 8.553282 12.906814 9.546380 30 C 5.875479 8.224541 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616151 11.491486 7.769958 32 H 6.778156 7.957521 7.075141 8.929973 7.175056 33 H 5.731465 7.623088 7.225664 11.307628 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521881 8.787644 8.671976 13.627038 9.876251 44 H 3.379665 5.139475 5.008731 9.885166 6.130629 45 H 2.556775 3.927366 3.540330 8.132682 4.485843 46 H 2.766980 4.796044 4.187497 8.573708 5.083855 47 H 2.690401 4.482074 4.395359 9.435930 5.582073 48 H 3.436364 5.706832 5.403154 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030880 7.922151 6.712038 27 C 8.697875 9.605009 9.358670 8.136341 7.052396 28 C 10.081121 10.988215 10.717048 9.472525 8.413224 29 C 10.846594 11.853367 11.708250 10.518022 9.377284 30 C 10.332279 11.439220 11.457123 10.361449 9.131460 31 C 8.978958 10.109912 10.189647 9.146666 7.884830 32 H 7.950995 8.403063 8.135527 7.371950 6.861295 33 H 9.105910 10.073216 10.138294 9.240109 8.181431 34 H 5.102811 5.998494 5.846029 4.729610 3.535345 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388244 6.405626 42 H 11.923650 12.919315 12.745114 11.534175 10.415438 43 H 11.065161 12.224299 12.324940 11.274807 10.012100 44 H 7.095116 8.253854 8.567162 7.791011 6.554645 45 H 5.426191 6.526772 6.825633 6.107250 4.917465 46 H 6.440605 7.428211 7.307457 6.150571 4.919988 47 H 6.779507 7.936330 8.091869 7.127205 5.814830 48 H 7.831910 8.934951 8.934951 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434908 7.196448 7.206181 33 H 3.175266 3.709756 4.123653 4.110905 3.623969 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340649 9.143685 10.514318 11.166378 10.527571 38 H 10.055505 10.629009 12.014586 12.850479 12.390222 39 H 8.144254 8.173401 9.454845 10.592510 10.577946 40 H 5.893153 6.116847 7.454661 8.467391 8.313491 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470698 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042232 4.992260 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762348 8.544083 5.215458 5.207899 37 H 9.150507 8.406374 9.278429 5.631160 6.818191 38 H 11.044671 9.158213 10.911187 7.021978 8.942644 39 H 9.440845 7.425823 9.519152 5.018944 8.084038 40 H 7.126614 6.496757 7.598588 2.751818 5.630516 41 H 3.369662 5.280055 4.272442 3.172681 4.523885 42 H 3.390750 7.977505 4.877980 6.933499 6.066761 43 H 2.136516 7.994210 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246821 7.427318 6.271332 2.645508 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887292 5.749830 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803789 10.085494 7.323701 5.425318 42 H 11.096165 12.249423 13.921812 11.567041 9.485199 43 H 9.734939 11.177506 13.144220 11.543307 9.235522 44 H 6.030355 7.107093 9.061115 8.306150 6.113422 45 H 4.832725 5.528851 7.345042 6.678436 4.606708 46 H 5.806961 6.876202 8.453109 6.377277 4.041480 47 H 5.372184 6.964991 8.865009 7.545891 5.158546 48 H 6.702982 8.111891 9.923971 8.087154 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608779206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3101 1621. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000738 0.000000391 2 9 0.000000340 0.000001115 0.000000681 3 9 -0.000000460 0.000000302 -0.000000141 4 8 -0.000000126 -0.000000089 -0.000000081 5 7 0.000000675 -0.000000279 0.000000436 6 7 0.000000707 -0.000000528 0.000000114 7 7 0.000001270 -0.000000545 0.000000464 8 7 -0.000000142 0.000000070 -0.000000148 9 7 -0.000000411 -0.000002079 -0.000001170 10 6 0.000000979 -0.000000736 0.000000125 11 6 0.000000898 -0.000000190 0.000000471 12 6 0.000000533 0.000000242 0.000000367 13 6 -0.000000014 0.000000303 0.000000168 14 6 -0.000000191 0.000000654 0.000000175 15 6 -0.000000691 0.000000854 -0.000000011 16 6 -0.000000183 0.000000475 0.000000165 17 6 -0.000000085 0.000000312 0.000000137 18 6 -0.000000157 -0.000000009 -0.000000106 19 6 -0.000000379 -0.000001708 -0.000000999 20 6 -0.000000173 -0.000000479 -0.000000350 21 6 -0.000000047 -0.000000642 -0.000000252 22 6 -0.000000116 -0.000001044 -0.000000502 23 6 -0.000000240 -0.000001344 -0.000000741 24 6 -0.000000432 -0.000001152 -0.000000753 25 6 -0.000000408 -0.000000707 -0.000000597 26 6 -0.000000038 0.000000532 0.000000195 27 6 -0.000000244 0.000000323 0.000000033 28 6 -0.000000310 0.000000537 0.000000048 29 6 -0.000000126 0.000000884 0.000000329 30 6 0.000000060 0.000001093 0.000000566 31 6 0.000000110 0.000000912 0.000000465 32 1 0.000001032 -0.000001177 0.000000067 33 1 0.000000912 0.000000214 0.000000576 34 1 -0.000000171 -0.000000129 -0.000000183 35 1 -0.000000028 0.000000959 0.000000414 36 1 0.000000016 0.000000322 0.000000144 37 1 0.000000155 -0.000000461 -0.000000110 38 1 0.000000032 -0.000001171 -0.000000500 39 1 -0.000000623 -0.000001345 -0.000000977 40 1 -0.000000516 -0.000000615 -0.000000568 41 1 -0.000000358 0.000000026 -0.000000182 42 1 -0.000000181 0.000001033 0.000000358 43 1 0.000000193 0.000001400 0.000000731 44 1 0.000000672 0.000000477 0.000000619 45 1 0.000000557 0.000000051 0.000000315 46 1 -0.000000821 0.000000540 -0.000000223 47 1 -0.000000813 0.000001061 0.000000005 48 1 -0.000000718 0.000000995 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000616 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 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= 3.09D-11 DEPred=-8.46D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00183 0.00255 0.00307 0.00398 0.00512 Eigenvalues --- 0.00805 0.00943 0.01201 0.01438 0.01628 Eigenvalues --- 0.01798 0.01924 0.02046 0.02069 0.02075 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02253 0.02267 0.02301 0.02399 Eigenvalues --- 0.02486 0.02511 0.03112 0.04643 0.04653 Eigenvalues --- 0.04890 0.05117 0.05459 0.05540 0.05582 Eigenvalues --- 0.05759 0.06018 0.06626 0.06715 0.07158 Eigenvalues --- 0.07421 0.08545 0.08576 0.09880 0.12622 Eigenvalues --- 0.15044 0.15591 0.15818 0.15899 0.15958 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16105 0.16201 0.16902 0.18450 Eigenvalues --- 0.18961 0.19325 0.20782 0.22014 0.22116 Eigenvalues --- 0.22353 0.22976 0.23089 0.23373 0.23890 Eigenvalues --- 0.23992 0.24603 0.24777 0.24862 0.24982 Eigenvalues --- 0.25084 0.25136 0.25829 0.26190 0.26651 Eigenvalues --- 0.27459 0.29433 0.29469 0.29533 0.31168 Eigenvalues --- 0.32526 0.33487 0.34445 0.34479 0.34521 Eigenvalues --- 0.34580 0.34691 0.34808 0.35316 0.35358 Eigenvalues --- 0.35415 0.35446 0.35477 0.35491 0.35625 Eigenvalues --- 0.35698 0.35963 0.36051 0.36372 0.36957 Eigenvalues --- 0.39821 0.40431 0.41030 0.41837 0.42339 Eigenvalues --- 0.42883 0.44278 0.45366 0.45746 0.46571 Eigenvalues --- 0.46750 0.46821 0.47504 0.47533 0.47916 Eigenvalues --- 0.48025 0.48475 0.49144 0.50736 0.51448 Eigenvalues --- 0.52407 0.53704 0.54134 0.56081 0.59252 Eigenvalues --- 0.63693 0.67560 1.26058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.26108373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83195949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.155558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391716 9.344658 -0.041144 4 8 0 1.083763 8.428165 4.480961 5 7 0 1.110817 11.214836 5.090536 6 7 0 2.125980 10.941475 5.938235 7 7 0 2.680516 12.652100 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766342 4.199562 11.972101 10 6 0 3.039770 11.828152 5.583328 11 6 0 1.458935 12.232368 4.281675 12 6 0 -0.109653 10.439078 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344649 4.379814 15 6 0 -1.369934 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981161 4.681609 11.262027 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362687 10.063656 22 6 0 0.820003 5.786794 10.912808 23 6 0 2.016299 5.273472 10.389818 24 6 0 2.265874 5.345484 9.012168 25 6 0 1.325433 5.920785 8.171878 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188581 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885208 6.083313 33 1 0 0.800417 12.633038 3.523720 34 1 0 0.898003 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020703 6.776032 10.485695 38 1 0 0.630806 5.739480 11.979770 39 1 0 3.190805 4.948455 8.607671 40 1 0 1.513915 5.969641 7.105314 41 1 0 1.961098 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251482 10.115237 6.146728 46 1 0 -0.490352 6.497011 3.635663 47 1 0 -2.265418 6.519785 3.637636 48 1 0 -1.371622 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185769 6.194627 3.086517 1.350509 7 N 7.633138 5.325281 5.678064 4.516452 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385320 9 N 9.349189 12.699403 13.140763 9.010799 10.179480 10 C 7.219428 5.844015 6.182426 4.074443 2.083233 11 C 6.595988 4.017813 5.281638 3.827849 1.345665 12 C 4.088694 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715527 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582906 12.241452 7.976194 9.179789 20 C 3.982842 7.642769 9.471577 4.748526 6.060818 21 C 4.699232 8.734581 10.828701 6.071179 7.054584 22 C 6.073791 9.959856 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203591 6.762863 8.012621 24 C 6.297183 9.316315 9.898065 5.606438 7.152806 25 C 4.981852 7.997009 8.961785 4.468583 6.129249 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714667 31 C 5.611594 1.354404 4.068872 3.688158 3.682271 32 H 8.007339 6.918982 6.822178 4.796761 3.125431 33 H 6.776549 3.411445 5.104304 4.321753 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423416 8.746481 11.360316 6.573824 7.304389 38 H 6.770045 10.822212 12.672825 7.979119 8.813142 39 H 7.122443 9.754994 9.734841 5.794631 7.480916 40 H 4.926433 7.376980 7.951926 3.621685 5.633284 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443743 44 H 4.150521 2.316472 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208447 4.651658 5.471226 2.630916 5.190209 47 H 3.463485 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195201 11.291037 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976960 0.000000 11 C 2.203530 1.322417 5.676942 11.357498 2.087278 12 C 2.435019 3.603345 3.376481 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945890 3.172147 10.364904 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991812 17 C 6.039415 8.044846 2.306741 7.760520 7.355080 18 C 5.253640 7.379258 1.378673 6.862442 6.561253 19 C 8.261962 10.414770 6.486625 1.163221 9.128206 20 C 5.644371 7.883930 2.462906 5.393103 6.870757 21 C 6.556428 8.807997 3.732667 4.832395 7.737542 22 C 7.281667 9.533459 4.877861 3.510317 8.356359 23 C 7.207973 9.424025 5.089848 2.592210 8.192294 24 C 6.386215 8.563565 4.252124 3.510804 7.374337 25 C 5.553140 7.755993 2.871228 4.833461 6.673570 26 C 4.022949 4.382451 4.426895 11.345025 4.658966 27 C 4.396854 4.502872 5.181690 11.508515 4.787253 28 C 5.482416 5.080284 6.531170 12.821387 5.634383 29 C 6.175037 5.529954 7.207921 13.914757 6.305150 30 C 5.915512 5.427863 6.690447 13.789893 6.207718 31 C 4.908444 4.873112 5.365948 12.571722 5.433838 32 H 2.101074 2.151185 6.371512 9.685063 1.081949 33 H 3.232396 2.149346 6.170077 12.300218 3.147146 34 H 3.262998 5.058657 1.906682 8.163000 4.411178 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909619 8.932973 3.350806 7.717455 8.208697 37 H 6.923288 9.125798 4.073571 5.635903 8.126781 38 H 8.111501 10.342263 5.835941 3.493278 9.153661 39 H 6.646505 8.714850 4.891956 3.494492 7.516628 40 H 5.143523 7.243529 2.525530 5.647320 6.242342 41 H 4.188430 4.577607 4.923454 10.698693 4.595740 42 H 7.122883 6.256771 8.280926 14.915692 7.130758 43 H 6.712477 6.093366 7.452643 14.704488 6.974861 44 H 3.262901 3.954969 4.085790 10.978686 4.118102 45 H 2.525563 4.187328 2.767146 9.223508 3.752844 46 H 5.648034 6.985947 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546510 7.753032 48 H 6.086542 6.954891 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346644 19 C 10.395020 8.971959 8.927802 8.919858 9.263329 20 C 7.400797 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269605 7.492037 7.594788 7.344567 7.885156 23 C 9.276115 7.683370 7.628821 7.543309 7.934235 24 C 8.393920 6.839674 6.597725 6.598998 6.872929 25 C 7.415361 5.641204 5.342535 5.237034 5.562492 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415384 2.666159 1.923663 2.470061 3.065415 35 H 4.905732 2.736073 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626127 6.565038 6.820628 6.312881 7.046718 38 H 10.104656 8.352789 8.556337 8.275263 8.863509 39 H 8.646907 7.296818 6.938834 7.074680 7.214808 40 H 6.870059 5.155186 4.626929 4.613643 4.791262 41 H 4.048355 3.828855 2.726278 3.862660 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012785 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091910 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769959 32 H 6.778150 7.957514 7.075131 8.929949 7.175041 33 H 5.731467 7.623100 7.225668 11.307620 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752242 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627039 9.876253 44 H 3.379671 5.139487 5.008740 9.885170 6.130636 45 H 2.556776 3.927373 3.540337 8.132686 4.485849 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690401 4.482069 4.395357 9.435932 5.582072 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077186 9.030880 7.922142 6.712028 27 C 8.697884 9.605017 9.358669 8.136331 7.052385 28 C 10.081130 10.988222 10.717047 9.472514 8.413213 29 C 10.846603 11.853375 11.708249 10.518013 9.377274 30 C 10.332290 11.439229 11.457123 10.361440 9.131451 31 C 8.978969 10.109921 10.189647 9.146658 7.884822 32 H 7.951006 8.403069 8.135506 7.371902 6.861249 33 H 9.105934 10.073234 10.138288 9.240079 8.181403 34 H 5.102821 5.998501 5.846029 4.729601 3.535334 35 H 6.804431 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292008 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039776 8.662336 7.388232 6.405614 42 H 11.923659 12.919323 12.745113 11.534165 10.415428 43 H 11.065172 12.224309 12.324941 11.274800 10.012091 44 H 7.095141 8.253875 8.567167 7.791001 6.554635 45 H 5.426215 6.526792 6.825639 6.107240 4.917451 46 H 6.440601 7.428208 7.307459 6.150577 4.919995 47 H 6.779499 7.936323 8.091870 7.127215 5.814840 48 H 7.831908 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626976 5.615436 6.434926 7.196467 7.206197 33 H 3.175252 3.709732 4.123629 4.110888 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340668 9.143702 10.514335 11.166396 10.527590 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144237 8.173382 9.454826 10.592493 10.577929 40 H 5.893132 6.116824 7.454640 8.467371 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192213 3.926268 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992247 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762340 8.544098 5.215459 5.207898 37 H 9.150527 8.406406 9.278475 5.631175 6.818199 38 H 11.044686 9.158234 10.911219 7.021990 8.942648 39 H 9.440830 7.425751 9.519103 5.018928 8.084034 40 H 7.126596 6.496687 7.598536 2.751791 5.630510 41 H 3.369662 5.280068 4.272416 3.172680 4.523885 42 H 3.390750 7.977526 4.877964 6.933499 6.066762 43 H 2.136516 7.994226 4.119914 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023074 46 H 4.246819 7.427318 6.271319 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873591 2.512080 48 H 3.062080 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323681 5.425294 42 H 11.096166 12.249441 13.921825 11.567023 9.485180 43 H 9.734941 11.177526 13.144235 11.543292 9.235505 44 H 6.030367 7.107132 9.061145 8.306129 6.113396 45 H 4.832732 5.528891 7.345071 6.678414 4.606678 46 H 5.806958 6.876196 8.453104 6.377288 4.041495 47 H 5.372178 6.964976 8.864998 7.545906 5.158566 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869822 5.981176 4.904674 4.824806 48 H 3.557383 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609656732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3446 1029. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000015 0.000000752 0.000000337 2 9 0.000000306 0.000001116 0.000000682 3 9 -0.000000489 0.000000321 -0.000000137 4 8 -0.000000139 -0.000000038 -0.000000217 5 7 0.000000736 -0.000000090 0.000000261 6 7 0.000000862 -0.000000672 0.000000262 7 7 0.000000963 -0.000000575 0.000000337 8 7 -0.000000231 0.000000087 -0.000000097 9 7 -0.000000382 -0.000002096 -0.000001143 10 6 0.000000959 -0.000000824 0.000000183 11 6 0.000000956 -0.000000045 0.000000485 12 6 0.000000512 0.000000107 0.000000350 13 6 0.000000066 0.000000392 0.000000159 14 6 -0.000000199 0.000000628 0.000000210 15 6 -0.000000660 0.000000821 0.000000006 16 6 -0.000000123 0.000000476 0.000000091 17 6 -0.000000017 0.000000339 0.000000073 18 6 -0.000000142 -0.000000082 0.000000012 19 6 -0.000000530 -0.000001626 -0.000001142 20 6 -0.000000181 -0.000000463 -0.000000305 21 6 -0.000000015 -0.000000628 -0.000000304 22 6 0.000000094 -0.000001104 -0.000000583 23 6 -0.000000283 -0.000001326 -0.000000689 24 6 -0.000000513 -0.000001162 -0.000000659 25 6 -0.000000351 -0.000000783 -0.000000533 26 6 -0.000000012 0.000000519 0.000000241 27 6 -0.000000208 0.000000325 -0.000000011 28 6 -0.000000300 0.000000506 0.000000102 29 6 -0.000000122 0.000000900 0.000000318 30 6 0.000000085 0.000001096 0.000000509 31 6 0.000000086 0.000000939 0.000000482 32 1 0.000001068 -0.000001172 0.000000079 33 1 0.000000956 0.000000175 0.000000652 34 1 -0.000000201 -0.000000172 -0.000000078 35 1 -0.000000046 0.000000976 0.000000405 36 1 0.000000059 0.000000302 0.000000177 37 1 0.000000141 -0.000000403 -0.000000112 38 1 0.000000043 -0.000001141 -0.000000520 39 1 -0.000000662 -0.000001362 -0.000000970 40 1 -0.000000548 -0.000000630 -0.000000601 41 1 -0.000000358 0.000000034 -0.000000188 42 1 -0.000000179 0.000001027 0.000000369 43 1 0.000000184 0.000001398 0.000000742 44 1 0.000000662 0.000000477 0.000000565 45 1 0.000000549 0.000000069 0.000000378 46 1 -0.000000833 0.000000548 -0.000000231 47 1 -0.000000828 0.000001054 0.000000007 48 1 -0.000000720 0.000001010 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000617 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 0.000000039 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= -2.82D-11 DEPred=-6.16D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00182 0.00267 0.00304 0.00399 0.00490 Eigenvalues --- 0.00808 0.00946 0.01213 0.01435 0.01629 Eigenvalues --- 0.01798 0.01924 0.02046 0.02069 0.02074 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02254 0.02268 0.02301 0.02401 Eigenvalues --- 0.02486 0.02512 0.03114 0.04644 0.04653 Eigenvalues --- 0.04907 0.05121 0.05450 0.05540 0.05583 Eigenvalues --- 0.05734 0.06037 0.06642 0.06711 0.07158 Eigenvalues --- 0.07413 0.08544 0.08576 0.09887 0.12617 Eigenvalues --- 0.15039 0.15597 0.15821 0.15895 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16019 0.16105 0.16199 0.16898 0.18491 Eigenvalues --- 0.18961 0.19315 0.20818 0.22018 0.22154 Eigenvalues --- 0.22404 0.22976 0.23111 0.23365 0.23883 Eigenvalues --- 0.23993 0.24605 0.24780 0.24864 0.24984 Eigenvalues --- 0.25085 0.25133 0.25826 0.26201 0.26643 Eigenvalues --- 0.27464 0.29433 0.29454 0.29531 0.31159 Eigenvalues --- 0.32538 0.33491 0.34437 0.34475 0.34522 Eigenvalues --- 0.34580 0.34695 0.34806 0.35319 0.35363 Eigenvalues --- 0.35415 0.35447 0.35476 0.35492 0.35629 Eigenvalues --- 0.35702 0.35963 0.36044 0.36369 0.36974 Eigenvalues --- 0.39837 0.40425 0.40974 0.41825 0.42344 Eigenvalues --- 0.42890 0.44308 0.45362 0.45839 0.46586 Eigenvalues --- 0.46756 0.46823 0.47498 0.47536 0.47913 Eigenvalues --- 0.48027 0.48486 0.49188 0.50709 0.51487 Eigenvalues --- 0.52424 0.53705 0.54132 0.56071 0.59251 Eigenvalues --- 0.63672 0.67469 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.02566730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82433800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000028 0.000004 NO Predicted change in Energy=-1.372820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699424 2 9 0 -1.992927 10.817310 2.790000 3 9 0 2.391727 9.344673 -0.041138 4 8 0 1.083767 8.428163 4.480961 5 7 0 1.110809 11.214839 5.090537 6 7 0 2.125983 10.941475 5.938221 7 7 0 2.680488 12.652127 4.565145 8 7 0 -0.489386 7.380080 6.492347 9 7 0 3.766334 4.199550 11.972101 10 6 0 3.039760 11.828167 5.583318 11 6 0 1.458908 12.232387 4.281688 12 6 0 -0.109655 10.439071 5.114310 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352559 8.344641 4.379810 15 6 0 -1.369923 7.119543 3.456021 16 6 0 -1.475387 7.895767 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981155 4.681599 11.262026 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110590 6.362730 10.063660 22 6 0 0.820022 5.786836 10.912813 23 6 0 2.016295 5.273465 10.389818 24 6 0 2.265850 5.345432 9.012162 25 6 0 1.325412 5.920736 8.171871 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188588 9.284527 1.974891 28 6 0 1.303372 9.709076 0.659853 29 6 0 0.339654 10.492828 0.044275 30 6 0 -0.778886 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100026 32 1 0 3.997561 11.885224 6.083294 33 1 0 0.800378 12.633062 3.523746 34 1 0 0.898006 7.980127 5.330226 35 1 0 -2.210836 8.979658 4.144128 36 1 0 -2.733848 7.070069 8.960988 37 1 0 -1.020663 6.776115 10.485702 38 1 0 0.630842 5.739557 11.979780 39 1 0 3.190763 4.948366 8.607661 40 1 0 1.513876 5.969558 7.105302 41 1 0 1.961106 8.671649 2.422045 42 1 0 0.462838 10.805720 -0.986424 43 1 0 -1.565312 11.471706 0.356970 44 1 0 -0.941796 11.087777 4.836465 45 1 0 -0.251481 10.115228 6.146730 46 1 0 -0.490340 6.497006 3.635662 47 1 0 -2.265407 6.519775 3.637629 48 1 0 -1.371609 7.427550 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447150 3.883771 5.610023 2.852696 0.000000 6 N 5.939290 5.185763 6.194605 3.086513 1.350509 7 N 7.633128 5.325270 5.678070 4.516468 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385325 9 N 9.349188 12.699402 13.140766 9.010800 10.179490 10 C 7.219426 5.844005 6.182410 4.074448 2.083232 11 C 6.595974 4.017803 5.281654 3.827866 1.345665 12 C 4.088684 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715533 3.808569 5.597440 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525984 4.976861 5.927831 18 C 2.543211 6.359073 8.775228 4.071883 5.348032 19 C 8.188816 11.582905 12.241454 7.976194 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699233 8.734564 10.828690 6.071164 7.054554 22 C 6.073791 9.959842 11.624005 6.958081 7.965342 23 C 6.764638 10.225718 11.203594 6.762863 8.012628 24 C 6.297180 9.316326 9.898081 5.606455 7.152845 25 C 4.981850 7.997021 8.961801 4.468601 6.129290 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344877 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931965 2.343692 3.610253 4.800010 4.714661 31 C 5.611590 1.354404 4.068872 3.688157 3.682266 32 H 8.007340 6.918972 6.822152 4.796763 3.125431 33 H 6.776528 3.411435 5.104341 4.321776 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257539 10.605829 6.040632 6.851342 37 H 4.423418 8.746450 11.360293 6.573797 7.304330 38 H 6.770047 10.822190 12.672807 7.979100 8.813101 39 H 7.122440 9.755015 9.734870 5.794659 7.480979 40 H 4.926428 7.377005 7.951957 3.621726 5.633357 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125088 43 H 7.374415 2.555528 4.510091 5.769582 5.443736 44 H 4.150503 2.316473 6.159692 3.361969 2.072169 45 H 3.497454 3.846192 6.772740 2.721004 2.044632 46 H 4.208452 4.651660 5.471232 2.630915 5.190211 47 H 3.463495 4.388796 6.572843 3.945899 5.962667 48 H 4.611367 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446448 0.000000 9 N 9.195216 11.291064 7.632472 0.000000 10 C 1.321805 1.358184 5.750364 9.976986 0.000000 11 C 2.203530 1.322417 5.676949 11.357515 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297844 4.422842 2.970392 10.011489 4.295835 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743678 6.945896 3.172144 10.364899 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039418 8.044839 2.306741 7.760517 7.355081 18 C 5.253646 7.379261 1.378673 6.862441 6.561261 19 C 8.261977 10.414794 6.486625 1.163221 9.128231 20 C 5.644380 7.883939 2.462906 5.393101 6.870770 21 C 6.556402 8.807968 3.732662 4.832395 7.737517 22 C 7.281648 9.533438 4.877858 3.510316 8.356341 23 C 7.207987 9.424045 5.089847 2.592209 8.192316 24 C 6.386264 8.563625 4.252127 3.510803 7.374399 25 C 5.553190 7.756051 2.871233 4.833460 6.673630 26 C 4.022937 4.382453 4.426895 11.345026 4.658957 27 C 4.396836 4.502878 5.181691 11.508517 4.787242 28 C 5.482396 5.080286 6.531170 12.821389 5.634368 29 C 6.175019 5.529950 7.207921 13.914759 6.305133 30 C 5.915498 5.427853 6.690447 13.789894 6.207703 31 C 4.908432 4.873105 5.365947 12.571722 5.433826 32 H 2.101074 2.151185 6.371526 9.685097 1.081949 33 H 3.232397 2.149346 6.170082 12.300233 3.147146 34 H 3.263000 5.058673 1.906683 8.163000 4.411188 35 H 5.086796 6.131014 3.322074 10.947747 6.144431 36 H 6.909620 8.932963 3.350806 7.717451 8.208696 37 H 6.923235 9.125734 4.073563 5.635903 8.126723 38 H 8.111463 10.342218 5.835936 3.493278 9.153621 39 H 6.646579 8.714944 4.891961 3.494491 7.516722 40 H 5.143608 7.243625 2.525539 5.647320 6.242440 41 H 4.188412 4.577619 4.923456 10.698695 4.595732 42 H 7.122864 6.256765 8.280926 14.915694 7.130739 43 H 6.712464 6.093353 7.452642 14.704488 6.974845 44 H 3.262904 3.954965 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985958 2.990061 9.638143 6.684030 47 H 6.642926 7.932711 3.470416 10.546505 7.753033 48 H 6.086534 6.954895 4.179173 11.326852 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214619 4.789571 4.817663 3.915579 4.672505 18 C 6.681402 4.387818 4.270030 3.670743 4.346644 19 C 10.395035 8.971957 8.927802 8.919857 9.263325 20 C 7.400800 5.369041 5.282672 4.933504 5.478243 21 C 8.387336 6.411913 6.528208 6.146268 6.769017 22 C 9.269581 7.492011 7.594774 7.344562 7.885159 23 C 9.276126 7.683368 7.628820 7.543307 7.934231 24 C 8.393967 6.839695 6.597739 6.599001 6.872920 25 C 7.415408 5.641228 5.342551 5.237037 5.562483 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752901 3.588085 2.534632 3.622768 3.664270 28 C 4.416897 4.729875 3.809715 4.770087 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633993 31 C 3.675736 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601941 4.874273 5.925680 34 H 4.415400 2.666160 1.923663 2.470061 3.065413 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131702 5.747477 5.876954 4.951735 5.671631 37 H 8.626063 6.564986 6.820598 6.312871 7.046726 38 H 10.104610 8.352751 8.556316 8.275257 8.863515 39 H 8.646984 7.296856 6.938858 7.074685 7.214795 40 H 6.870141 5.155235 4.626962 4.613651 4.791244 41 H 4.048374 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012779 5.081097 4.701141 5.099711 5.346364 44 H 2.716853 1.091089 2.189667 2.811059 4.223245 45 H 3.299420 1.091275 2.177360 2.733012 4.179110 46 H 6.091923 4.227434 2.788686 2.170469 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535700 1.469431 4.229880 0.000000 21 C 4.722649 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206787 4.270244 1.428988 2.800893 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764128 2.486920 3.718334 1.402660 26 C 3.865288 6.247887 5.756033 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862917 6.616150 11.491486 7.769957 32 H 6.778157 7.957520 7.075143 8.929981 7.175059 33 H 5.731465 7.623082 7.225663 11.307632 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607634 2.940757 37 H 4.828995 2.741411 2.729874 4.583036 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675959 3.408626 40 H 3.784553 4.035310 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787642 8.671976 13.627038 9.876251 44 H 3.379663 5.139469 5.008728 9.885166 6.130627 45 H 2.556774 3.927361 3.540328 8.132682 4.485841 46 H 2.766980 4.796046 4.187497 8.573705 5.083854 47 H 2.690402 4.482077 4.395360 9.435928 5.582073 48 H 3.436364 5.706834 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036264 9.077173 9.030880 7.922156 6.712043 27 C 8.697870 9.605005 9.358670 8.136347 7.052401 28 C 10.081117 10.988211 10.717048 9.472529 8.413229 29 C 10.846589 11.853363 11.708250 10.518027 9.377289 30 C 10.332275 11.439216 11.457123 10.361453 9.131464 31 C 8.978953 10.109908 10.189647 9.146671 7.884835 32 H 7.950985 8.403056 8.135534 7.371972 6.861315 33 H 9.105899 10.073208 10.138297 9.240123 8.181445 34 H 5.102807 5.998490 5.846029 4.729615 3.535351 35 H 6.804426 8.074362 8.403163 7.546262 6.171286 36 H 2.932183 4.252799 5.275718 5.289043 4.292000 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247261 9.039765 8.662338 7.388249 6.405632 42 H 11.923646 12.919311 12.745114 11.534180 10.415443 43 H 11.065156 12.224295 12.324940 11.274812 10.012104 44 H 7.095107 8.253846 8.567161 7.791018 6.554653 45 H 5.426180 6.526763 6.825633 6.107258 4.917473 46 H 6.440606 7.428211 7.307455 6.150565 4.919983 47 H 6.779512 7.936333 8.091867 7.127200 5.814824 48 H 7.831911 8.934951 8.934949 7.822159 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615419 6.434904 7.196443 7.206177 33 H 3.175272 3.709764 4.123661 4.110911 3.623973 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340640 9.143676 10.514310 11.166369 10.527562 38 H 10.055498 10.629002 12.014580 12.850472 12.390215 39 H 8.144263 8.173410 9.454853 10.592518 10.577953 40 H 5.893164 6.116858 7.454671 8.467400 8.313500 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007286 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042235 4.992265 0.000000 35 H 2.835494 7.123683 4.774897 3.474305 0.000000 36 H 7.861100 8.762345 8.544076 5.215458 5.207899 37 H 9.150498 8.406352 9.278408 5.631152 6.818188 38 H 11.044664 9.158196 10.911171 7.021972 8.942642 39 H 9.440853 7.425857 9.519175 5.018953 8.084041 40 H 7.126623 6.496791 7.598612 2.751832 5.630518 41 H 3.369662 5.280053 4.272451 3.172680 4.523885 42 H 3.390750 7.977500 4.877986 6.933499 6.066761 43 H 2.136516 7.994206 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673258 3.645019 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246823 7.427318 6.271337 2.645506 3.063039 47 H 4.425966 8.601981 6.839904 3.873589 2.512080 48 H 3.062083 7.887290 5.749835 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312178 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302974 4.960223 4.307014 0.000000 40 H 4.764226 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803781 10.085488 7.323710 5.425330 42 H 11.096165 12.249414 13.921805 11.567049 9.485208 43 H 9.734937 11.177497 13.144213 11.543315 9.235530 44 H 6.030349 7.107075 9.061103 8.306162 6.113437 45 H 4.832720 5.528833 7.345029 6.678449 4.606726 46 H 5.806963 6.876205 8.453111 6.377270 4.041471 47 H 5.372188 6.964999 8.865015 7.545882 5.158534 48 H 6.702984 8.111893 9.923972 8.087149 5.702622 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054175 4.766647 4.410675 47 H 4.896082 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608456588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000027 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1446 956. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000045 0.000000737 0.000000398 2 9 0.000000363 0.000001104 0.000000665 3 9 -0.000000443 0.000000295 -0.000000156 4 8 -0.000000122 -0.000000080 -0.000000131 5 7 0.000000769 -0.000000203 0.000000427 6 7 0.000000660 -0.000000524 0.000000133 7 7 0.000001233 -0.000000498 0.000000346 8 7 -0.000000161 0.000000062 -0.000000104 9 7 -0.000000418 -0.000002080 -0.000001177 10 6 0.000000952 -0.000000832 0.000000194 11 6 0.000000809 -0.000000239 0.000000491 12 6 0.000000588 0.000000230 0.000000341 13 6 -0.000000008 0.000000352 0.000000168 14 6 -0.000000193 0.000000599 0.000000167 15 6 -0.000000699 0.000000873 -0.000000005 16 6 -0.000000195 0.000000485 0.000000185 17 6 -0.000000035 0.000000331 0.000000094 18 6 -0.000000111 -0.000000039 -0.000000079 19 6 -0.000000271 -0.000001761 -0.000000903 20 6 -0.000000188 -0.000000459 -0.000000398 21 6 -0.000000045 -0.000000639 -0.000000291 22 6 -0.000000185 -0.000001013 -0.000000489 23 6 -0.000000273 -0.000001331 -0.000000763 24 6 -0.000000447 -0.000001128 -0.000000844 25 6 -0.000000435 -0.000000692 -0.000000583 26 6 -0.000000018 0.000000515 0.000000195 27 6 -0.000000241 0.000000314 0.000000044 28 6 -0.000000337 0.000000545 0.000000062 29 6 -0.000000109 0.000000881 0.000000313 30 6 0.000000047 0.000001092 0.000000596 31 6 0.000000073 0.000000934 0.000000460 32 1 0.000001071 -0.000001167 0.000000081 33 1 0.000000947 0.000000216 0.000000602 34 1 -0.000000183 -0.000000146 -0.000000136 35 1 -0.000000026 0.000000972 0.000000413 36 1 0.000000002 0.000000314 0.000000152 37 1 0.000000151 -0.000000475 -0.000000105 38 1 0.000000029 -0.000001182 -0.000000491 39 1 -0.000000611 -0.000001342 -0.000000973 40 1 -0.000000507 -0.000000614 -0.000000555 41 1 -0.000000366 0.000000029 -0.000000180 42 1 -0.000000182 0.000001033 0.000000356 43 1 0.000000193 0.000001401 0.000000728 44 1 0.000000671 0.000000473 0.000000629 45 1 0.000000554 0.000000062 0.000000311 46 1 -0.000000816 0.000000543 -0.000000222 47 1 -0.000000814 0.000001055 0.000000001 48 1 -0.000000718 0.000000993 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000616 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 0.000000035 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= 3.64D-11 DEPred=-1.37D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 Eigenvalues --- 0.00186 0.00256 0.00307 0.00398 0.00512 Eigenvalues --- 0.00804 0.00943 0.01201 0.01439 0.01627 Eigenvalues --- 0.01798 0.01924 0.02046 0.02069 0.02077 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02253 0.02267 0.02301 0.02399 Eigenvalues --- 0.02486 0.02512 0.03106 0.04645 0.04652 Eigenvalues --- 0.04880 0.05117 0.05457 0.05541 0.05582 Eigenvalues --- 0.05759 0.06023 0.06619 0.06711 0.07154 Eigenvalues --- 0.07413 0.08534 0.08572 0.09877 0.12620 Eigenvalues --- 0.15034 0.15585 0.15817 0.15901 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16019 0.16105 0.16203 0.16900 0.18461 Eigenvalues --- 0.18946 0.19312 0.20779 0.22014 0.22098 Eigenvalues --- 0.22375 0.22976 0.23089 0.23373 0.23877 Eigenvalues --- 0.23994 0.24603 0.24773 0.24862 0.24983 Eigenvalues --- 0.25083 0.25135 0.25825 0.26189 0.26647 Eigenvalues --- 0.27459 0.29429 0.29466 0.29524 0.31168 Eigenvalues --- 0.32530 0.33505 0.34431 0.34477 0.34521 Eigenvalues --- 0.34581 0.34698 0.34801 0.35317 0.35361 Eigenvalues --- 0.35415 0.35444 0.35476 0.35491 0.35625 Eigenvalues --- 0.35700 0.35963 0.36044 0.36373 0.36981 Eigenvalues --- 0.39794 0.40423 0.41014 0.41843 0.42338 Eigenvalues --- 0.42878 0.44287 0.45365 0.45709 0.46556 Eigenvalues --- 0.46760 0.46822 0.47510 0.47532 0.47908 Eigenvalues --- 0.48024 0.48515 0.49102 0.50707 0.51393 Eigenvalues --- 0.52396 0.53692 0.54126 0.56085 0.59260 Eigenvalues --- 0.63682 0.67453 1.26043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.78349151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86244969D-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 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 -0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82018 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 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 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.367717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979603 6.699427 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391716 9.344658 -0.041143 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110817 11.214836 5.090536 6 7 0 2.125980 10.941475 5.938235 7 7 0 2.680516 12.652100 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766342 4.199562 11.972101 10 6 0 3.039769 11.828153 5.583328 11 6 0 1.458935 12.232367 4.281674 12 6 0 -0.109653 10.439078 5.114307 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352563 8.344649 4.379814 15 6 0 -1.369934 7.119551 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981161 4.681608 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063656 22 6 0 0.820003 5.786794 10.912808 23 6 0 2.016299 5.273472 10.389818 24 6 0 2.265874 5.345484 9.012168 25 6 0 1.325433 5.920785 8.171878 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044271 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885208 6.083314 33 1 0 0.800417 12.633037 3.523719 34 1 0 0.898003 7.980132 5.330227 35 1 0 -2.210839 8.979668 4.144134 36 1 0 -2.733852 7.070064 8.960987 37 1 0 -1.020703 6.776031 10.485695 38 1 0 0.630805 5.739479 11.979770 39 1 0 3.190805 4.948455 8.607671 40 1 0 1.513915 5.969641 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251482 10.115237 6.146728 46 1 0 -0.490352 6.497011 3.635664 47 1 0 -2.265418 6.519785 3.637636 48 1 0 -1.371622 7.427557 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883776 5.610027 2.852691 0.000000 6 N 5.939288 5.185769 6.194628 3.086517 1.350509 7 N 7.633137 5.325281 5.678064 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385320 9 N 9.349189 12.699403 13.140763 9.010799 10.179480 10 C 7.219427 5.844015 6.182427 4.074443 2.083232 11 C 6.595988 4.017812 5.281638 3.827848 1.345665 12 C 4.088694 3.015326 5.833804 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715527 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346602 9.525982 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241451 7.976194 9.179790 20 C 3.982842 7.642769 9.471576 4.748526 6.060818 21 C 4.699232 8.734582 10.828701 6.071180 7.054585 22 C 6.073791 9.959857 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203591 6.762863 8.012621 24 C 6.297183 9.316315 9.898064 5.606439 7.152807 25 C 4.981852 7.997009 8.961785 4.468583 6.129250 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800009 4.714667 31 C 5.611594 1.354404 4.068872 3.688157 3.682271 32 H 8.007338 6.918981 6.822179 4.796761 3.125431 33 H 6.776549 3.411445 5.104303 4.321752 2.136015 34 H 4.098935 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746481 11.360316 6.573824 7.304389 38 H 6.770045 10.822213 12.672825 7.979119 8.813143 39 H 7.122443 9.754994 9.734841 5.794631 7.480916 40 H 4.926433 7.376980 7.951926 3.621685 5.633284 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443743 44 H 4.150520 2.316473 6.159690 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651658 5.471226 2.630917 5.190209 47 H 3.463485 4.388795 6.572840 3.945900 5.962666 48 H 4.611362 3.467376 4.882058 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195201 11.291037 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976960 0.000000 11 C 2.203530 1.322417 5.676942 11.357498 2.087278 12 C 2.435019 3.603345 3.376481 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364903 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760519 7.355080 18 C 5.253640 7.379258 1.378673 6.862442 6.561253 19 C 8.261962 10.414770 6.486625 1.163221 9.128206 20 C 5.644371 7.883930 2.462906 5.393102 6.870758 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281668 9.533460 4.877861 3.510317 8.356359 23 C 7.207974 9.424025 5.089848 2.592209 8.192294 24 C 6.386216 8.563565 4.252124 3.510804 7.374337 25 C 5.553140 7.755993 2.871228 4.833460 6.673570 26 C 4.022950 4.382451 4.426895 11.345025 4.658966 27 C 4.396855 4.502872 5.181690 11.508515 4.787254 28 C 5.482417 5.080284 6.531169 12.821387 5.634384 29 C 6.175037 5.529954 7.207921 13.914757 6.305150 30 C 5.915512 5.427862 6.690447 13.789893 6.207719 31 C 4.908444 4.873112 5.365948 12.571722 5.433838 32 H 2.101074 2.151185 6.371512 9.685063 1.081949 33 H 3.232396 2.149346 6.170077 12.300218 3.147146 34 H 3.262998 5.058656 1.906682 8.163000 4.411178 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909618 8.932973 3.350807 7.717455 8.208696 37 H 6.923289 9.125799 4.073571 5.635903 8.126781 38 H 8.111501 10.342263 5.835941 3.493278 9.153662 39 H 6.646505 8.714850 4.891956 3.494492 7.516628 40 H 5.143523 7.243529 2.525530 5.647320 6.242342 41 H 4.188431 4.577607 4.923454 10.698693 4.595741 42 H 7.122884 6.256771 8.280926 14.915692 7.130758 43 H 6.712477 6.093366 7.452643 14.704488 6.974861 44 H 3.262901 3.954970 4.085791 10.978686 4.118102 45 H 2.525562 4.187328 2.767146 9.223508 3.752844 46 H 5.648034 6.985946 2.990064 9.638148 6.684027 47 H 6.642927 7.932706 3.470418 10.546509 7.753032 48 H 6.086542 6.954890 4.179176 11.326856 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395020 8.971959 8.927802 8.919858 9.263328 20 C 7.400797 5.369047 5.282674 4.933505 5.478243 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269605 7.492037 7.594788 7.344567 7.885155 23 C 9.276115 7.683370 7.628821 7.543309 7.934234 24 C 8.393920 6.839675 6.597725 6.598998 6.872928 25 C 7.415361 5.641204 5.342535 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588086 2.534632 3.622767 3.664267 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874269 5.925668 34 H 4.415384 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131716 5.747489 5.876957 4.951734 5.671625 37 H 8.626128 6.565039 6.820628 6.312881 7.046718 38 H 10.104656 8.352790 8.556337 8.275263 8.863509 39 H 8.646907 7.296818 6.938834 7.074679 7.214808 40 H 6.870059 5.155186 4.626929 4.613643 4.791261 41 H 4.048354 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012785 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290126 6.762855 27 C 4.871987 7.236015 6.550082 10.519082 7.365225 28 C 6.126772 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534390 6.862921 6.616153 11.491487 7.769960 32 H 6.778150 7.957513 7.075130 8.929949 7.175041 33 H 5.731467 7.623100 7.225668 11.307620 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752242 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627039 9.876253 44 H 3.379671 5.139486 5.008740 9.885170 6.130637 45 H 2.556776 3.927373 3.540337 8.132686 4.485849 46 H 2.766980 4.796041 4.187496 8.573710 5.083854 47 H 2.690401 4.482069 4.395357 9.435932 5.582072 48 H 3.436364 5.706830 5.403154 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077186 9.030880 7.922142 6.712028 27 C 8.697884 9.605017 9.358669 8.136331 7.052384 28 C 10.081130 10.988222 10.717047 9.472514 8.413213 29 C 10.846603 11.853375 11.708249 10.518013 9.377274 30 C 10.332290 11.439229 11.457123 10.361440 9.131451 31 C 8.978970 10.109922 10.189648 9.146658 7.884822 32 H 7.951006 8.403069 8.135506 7.371902 6.861249 33 H 9.105935 10.073235 10.138288 9.240080 8.181403 34 H 5.102821 5.998501 5.846029 4.729602 3.535334 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039776 8.662336 7.388232 6.405614 42 H 11.923660 12.919323 12.745113 11.534165 10.415428 43 H 11.065173 12.224309 12.324941 11.274800 10.012091 44 H 7.095141 8.253875 8.567167 7.791001 6.554635 45 H 5.426215 6.526793 6.825639 6.107240 4.917451 46 H 6.440600 7.428207 7.307459 6.150577 4.919995 47 H 6.779498 7.936322 8.091870 7.127214 5.814840 48 H 7.831908 8.934950 8.934953 7.822167 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196467 7.206197 33 H 3.175252 3.709731 4.123628 4.110887 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340668 9.143702 10.514335 11.166396 10.527590 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144237 8.173382 9.454826 10.592492 10.577929 40 H 5.893132 6.116824 7.454640 8.467371 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402240 48 H 2.666387 3.192212 3.926268 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992246 0.000000 35 H 2.835496 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762340 8.544098 5.215459 5.207898 37 H 9.150527 8.406406 9.278476 5.631176 6.818199 38 H 11.044686 9.158234 10.911219 7.021990 8.942649 39 H 9.440830 7.425751 9.519103 5.018928 8.084033 40 H 7.126596 6.496687 7.598536 2.751791 5.630510 41 H 3.369662 5.280069 4.272415 3.172680 4.523885 42 H 3.390750 7.977526 4.877963 6.933499 6.066762 43 H 2.136516 7.994226 4.119914 6.556854 4.579256 44 H 2.813417 5.156331 2.673269 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023074 46 H 4.246820 7.427318 6.271318 2.645509 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323681 5.425294 42 H 11.096166 12.249441 13.921825 11.567023 9.485180 43 H 9.734941 11.177526 13.144235 11.543292 9.235505 44 H 6.030366 7.107132 9.061145 8.306129 6.113396 45 H 4.832732 5.528891 7.345071 6.678414 4.606678 46 H 5.806958 6.876195 8.453104 6.377287 4.041494 47 H 5.372179 6.964976 8.864998 7.545905 5.158566 48 H 6.702979 8.111888 9.923968 8.087160 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904674 4.824806 48 H 3.557383 5.128038 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609883210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000028 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3120. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3120. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3596 1034. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 0.000000733 0.000000350 2 9 0.000000286 0.000001118 0.000000695 3 9 -0.000000512 0.000000331 -0.000000124 4 8 -0.000000109 -0.000000043 -0.000000269 5 7 0.000000546 -0.000000055 0.000000133 6 7 0.000001074 -0.000000750 0.000000455 7 7 0.000000812 -0.000000709 0.000000376 8 7 -0.000000197 0.000000070 -0.000000095 9 7 -0.000000471 -0.000002043 -0.000001221 10 6 0.000000946 -0.000000716 0.000000072 11 6 0.000001215 0.000000137 0.000000474 12 6 0.000000439 -0.000000018 0.000000332 13 6 0.000000096 0.000000404 0.000000175 14 6 -0.000000191 0.000000614 0.000000223 15 6 -0.000000652 0.000000814 0.000000013 16 6 -0.000000197 0.000000520 0.000000013 17 6 0.000000003 0.000000349 0.000000040 18 6 -0.000000190 -0.000000120 0.000000157 19 6 -0.000000140 -0.000001864 -0.000000797 20 6 -0.000000183 -0.000000457 -0.000000284 21 6 -0.000000023 -0.000000606 -0.000000417 22 6 -0.000000094 -0.000001012 -0.000000530 23 6 -0.000000453 -0.000001229 -0.000000804 24 6 -0.000000495 -0.000001144 -0.000000900 25 6 -0.000000422 -0.000000754 -0.000000514 26 6 -0.000000012 0.000000518 0.000000265 27 6 -0.000000156 0.000000315 -0.000000061 28 6 -0.000000313 0.000000510 0.000000099 29 6 -0.000000112 0.000000893 0.000000332 30 6 0.000000117 0.000001090 0.000000470 31 6 0.000000047 0.000000976 0.000000462 32 1 0.000001024 -0.000001187 0.000000069 33 1 0.000000944 0.000000151 0.000000670 34 1 -0.000000218 -0.000000186 -0.000000030 35 1 -0.000000050 0.000000991 0.000000401 36 1 0.000000085 0.000000303 0.000000161 37 1 0.000000165 -0.000000404 -0.000000108 38 1 0.000000074 -0.000001156 -0.000000476 39 1 -0.000000620 -0.000001392 -0.000000947 40 1 -0.000000542 -0.000000640 -0.000000599 41 1 -0.000000359 0.000000036 -0.000000181 42 1 -0.000000181 0.000001023 0.000000381 43 1 0.000000181 0.000001396 0.000000748 44 1 0.000000654 0.000000504 0.000000542 45 1 0.000000547 0.000000068 0.000000426 46 1 -0.000000833 0.000000550 -0.000000232 47 1 -0.000000831 0.000001056 0.000000010 48 1 -0.000000720 0.000001017 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000058 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= -1.59D-11 DEPred=-1.37D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 Eigenvalues --- 0.00184 0.00271 0.00303 0.00400 0.00482 Eigenvalues --- 0.00810 0.00947 0.01216 0.01436 0.01629 Eigenvalues --- 0.01798 0.01924 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02143 0.02167 0.02176 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02255 0.02268 0.02300 0.02401 Eigenvalues --- 0.02486 0.02512 0.03112 0.04645 0.04654 Eigenvalues --- 0.04915 0.05119 0.05447 0.05538 0.05584 Eigenvalues --- 0.05723 0.06047 0.06657 0.06709 0.07156 Eigenvalues --- 0.07406 0.08486 0.08561 0.09892 0.12616 Eigenvalues --- 0.15027 0.15588 0.15826 0.15891 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16018 Eigenvalues --- 0.16019 0.16106 0.16195 0.16887 0.18512 Eigenvalues --- 0.18963 0.19308 0.20822 0.22018 0.22155 Eigenvalues --- 0.22470 0.22972 0.23101 0.23365 0.23874 Eigenvalues --- 0.23988 0.24617 0.24778 0.24863 0.24982 Eigenvalues --- 0.25083 0.25130 0.25815 0.26212 0.26627 Eigenvalues --- 0.27466 0.29429 0.29452 0.29521 0.31150 Eigenvalues --- 0.32540 0.33502 0.34443 0.34487 0.34524 Eigenvalues --- 0.34612 0.34701 0.34803 0.35322 0.35366 Eigenvalues --- 0.35415 0.35445 0.35477 0.35492 0.35632 Eigenvalues --- 0.35705 0.35963 0.36045 0.36385 0.37000 Eigenvalues --- 0.39810 0.40414 0.41076 0.41846 0.42341 Eigenvalues --- 0.42877 0.44333 0.45362 0.45736 0.46561 Eigenvalues --- 0.46747 0.46823 0.47501 0.47522 0.47897 Eigenvalues --- 0.48018 0.48532 0.49133 0.50645 0.51443 Eigenvalues --- 0.52525 0.53717 0.54143 0.56070 0.59257 Eigenvalues --- 0.63622 0.67565 1.26072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.55760211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83771119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.287827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979607 6.699425 2 9 0 -1.992927 10.817308 2.789999 3 9 0 2.391731 9.344676 -0.041136 4 8 0 1.083769 8.428164 4.480962 5 7 0 1.110805 11.214842 5.090536 6 7 0 2.125983 10.941480 5.938217 7 7 0 2.680478 12.652138 4.565144 8 7 0 -0.489385 7.380077 6.492346 9 7 0 3.766330 4.199539 11.972100 10 6 0 3.039755 11.828177 5.583315 11 6 0 1.458899 12.232394 4.281688 12 6 0 -0.109656 10.439071 5.114310 13 6 0 -0.053138 9.196321 4.182763 14 6 0 -1.352557 8.344639 4.379810 15 6 0 -1.369918 7.119541 3.456021 16 6 0 -1.475386 7.895767 5.810363 17 6 0 -2.183653 7.277689 8.054406 18 6 0 -0.864062 7.030348 7.772208 19 6 0 2.981152 4.681590 11.262026 20 6 0 0.123594 6.433522 8.681911 21 6 0 -0.110585 6.362741 10.063662 22 6 0 0.820027 5.786844 10.912814 23 6 0 2.016293 5.273459 10.389817 24 6 0 2.265843 5.345415 9.012159 25 6 0 1.325405 5.920721 8.171869 26 6 0 0.072060 9.645870 2.730915 27 6 0 1.188591 9.284528 1.974893 28 6 0 1.303375 9.709078 0.659854 29 6 0 0.339656 10.492828 0.044276 30 6 0 -0.778885 10.860405 0.785719 31 6 0 -0.891556 10.436085 2.100026 32 1 0 3.997557 11.885237 6.083289 33 1 0 0.800366 12.633068 3.523749 34 1 0 0.898008 7.980127 5.330226 35 1 0 -2.210834 8.979655 4.144126 36 1 0 -2.733845 7.070076 8.960990 37 1 0 -1.020651 6.776137 10.485705 38 1 0 0.630851 5.739574 11.979783 39 1 0 3.190750 4.948338 8.607657 40 1 0 1.513865 5.969535 7.105299 41 1 0 1.961109 8.671651 2.422047 42 1 0 0.462840 10.805720 -0.986423 43 1 0 -1.565311 11.471704 0.356970 44 1 0 -0.941800 11.087774 4.836467 45 1 0 -0.251480 10.115227 6.146731 46 1 0 -0.490335 6.497004 3.635665 47 1 0 -2.265402 6.519772 3.637629 48 1 0 -1.371603 7.427547 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927679 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447145 3.883768 5.610022 2.852698 0.000000 6 N 5.939288 5.185761 6.194600 3.086513 1.350509 7 N 7.633123 5.325265 5.678072 4.516472 2.192197 8 N 2.556047 5.270917 7.405867 2.760248 4.385328 9 N 9.349188 12.699405 13.140768 9.010802 10.179500 10 C 7.219423 5.844002 6.182407 4.074451 2.083232 11 C 6.595968 4.017799 5.281657 3.827871 1.345665 12 C 4.088679 3.015326 5.833803 2.422630 1.446345 13 C 4.036797 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715536 3.808570 5.597440 2.963711 5.059360 16 C 1.737195 4.233893 7.161981 2.932580 4.268817 17 C 1.714620 6.346594 9.525984 4.976860 5.927829 18 C 2.543211 6.359073 8.775229 4.071883 5.348033 19 C 8.188816 11.582907 12.241456 7.976196 9.179807 20 C 3.982842 7.642766 9.471579 4.748526 6.060824 21 C 4.699233 8.734561 10.828687 6.071161 7.054549 22 C 6.073792 9.959840 11.624003 6.958079 7.965340 23 C 6.764638 10.225720 11.203595 6.762864 8.012635 24 C 6.297180 9.316330 9.898085 5.606460 7.152861 25 C 4.981849 7.997025 8.961806 4.468607 6.129305 26 C 5.268033 2.374853 3.627100 2.359879 3.018026 27 C 6.424978 3.624343 2.348518 2.650421 3.665978 28 C 7.595434 4.078148 1.344877 4.036066 4.683519 29 C 7.844184 3.617350 2.352990 4.949820 5.155649 30 C 6.931964 2.343692 3.610253 4.800010 4.714658 31 C 5.611588 1.354404 4.068872 3.688158 3.682263 32 H 8.007339 6.918968 6.822148 4.796766 3.125431 33 H 6.776520 3.411430 5.104348 4.321781 2.136015 34 H 4.098934 4.781198 5.739750 0.978006 3.250557 35 H 2.845899 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257537 10.605829 6.040632 6.851339 37 H 4.423418 8.746444 11.360287 6.573790 7.304318 38 H 6.770048 10.822186 12.672803 7.979095 8.813095 39 H 7.122439 9.755022 9.734877 5.794668 7.481002 40 H 4.926427 7.377012 7.951966 3.621738 5.633380 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877644 4.504696 2.597853 5.994216 6.125085 43 H 7.374412 2.555528 4.510091 5.769582 5.443733 44 H 4.150495 2.316473 6.159693 3.361969 2.072169 45 H 3.497450 3.846193 6.772740 2.721003 2.044632 46 H 4.208455 4.651662 5.471234 2.630915 5.190212 47 H 3.463499 4.388796 6.572844 3.945899 5.962667 48 H 4.611370 3.467381 4.882060 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453179 6.446454 0.000000 9 N 9.195230 11.291081 7.632472 0.000000 10 C 1.321805 1.358184 5.750371 9.977004 0.000000 11 C 2.203531 1.322417 5.676953 11.357527 2.087278 12 C 2.435020 3.603345 3.376480 10.049095 3.473957 13 C 3.297843 4.422843 2.970392 10.011491 4.295835 14 C 4.612207 5.903750 2.477550 10.051255 5.733748 15 C 5.743679 6.945898 3.172143 10.364895 6.792780 16 C 4.718323 6.437767 1.305080 8.894081 5.991819 17 C 6.039419 8.044838 2.306741 7.760517 7.355081 18 C 5.253651 7.379264 1.378673 6.862442 6.561266 19 C 8.261990 10.414810 6.486625 1.163221 9.128247 20 C 5.644387 7.883946 2.462906 5.393102 6.870779 21 C 6.556400 8.807965 3.732661 4.832395 7.737516 22 C 7.281649 9.533439 4.877857 3.510317 8.356343 23 C 7.207998 9.424058 5.089847 2.592210 8.192330 24 C 6.386284 8.563648 4.252128 3.510804 7.374424 25 C 5.553210 7.756072 2.871233 4.833460 6.673653 26 C 4.022934 4.382453 4.426896 11.345028 4.658956 27 C 4.396833 4.502880 5.181691 11.508519 4.787240 28 C 5.482392 5.080286 6.531171 12.821391 5.634364 29 C 6.175014 5.529947 7.207922 13.914760 6.305128 30 C 5.915494 5.427850 6.690447 13.789896 6.207698 31 C 4.908429 4.873102 5.365948 12.571724 5.433822 32 H 2.101074 2.151185 6.371533 9.685118 1.081949 33 H 3.232397 2.149346 6.170084 12.300244 3.147145 34 H 3.263003 5.058680 1.906683 8.163002 4.411194 35 H 5.086797 6.131013 3.322074 10.947748 6.144431 36 H 6.909621 8.932960 3.350806 7.717451 8.208696 37 H 6.923224 9.125721 4.073561 5.635904 8.126712 38 H 8.111458 10.342213 5.835935 3.493278 9.153617 39 H 6.646608 8.714977 4.891962 3.494491 7.516757 40 H 5.143637 7.243656 2.525540 5.647321 6.242473 41 H 4.188409 4.577624 4.923457 10.698697 4.595732 42 H 7.122859 6.256763 8.280927 14.915696 7.130734 43 H 6.712460 6.093347 7.452642 14.704490 6.974840 44 H 3.262905 3.954964 4.085784 10.978685 4.118101 45 H 2.525569 4.187327 2.767145 9.223507 3.752847 46 H 5.648030 6.985962 2.990059 9.638138 6.684032 47 H 6.642926 7.932712 3.470414 10.546501 7.753035 48 H 6.086533 6.954896 4.179172 11.326848 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214616 4.789568 4.817662 3.915579 4.672506 18 C 6.681404 4.387817 4.270030 3.670742 4.346644 19 C 10.395047 8.971961 8.927804 8.919857 9.263321 20 C 7.400805 5.369041 5.282673 4.933504 5.478241 21 C 8.387331 6.411907 6.528205 6.146266 6.769017 22 C 9.269580 7.492008 7.594771 7.344561 7.885158 23 C 9.276136 7.683370 7.628822 7.543307 7.934228 24 C 8.393985 6.839704 6.597744 6.599001 6.872914 25 C 7.415425 5.641237 5.342556 5.237038 5.562478 26 C 3.319387 2.518484 1.525002 2.538029 2.997903 27 C 3.752904 3.588085 2.534632 3.622768 3.664271 28 C 4.416899 4.729875 3.809715 4.770087 4.655185 29 C 4.715343 5.090188 4.354571 5.125929 5.093301 30 C 4.371708 4.400237 3.851725 4.424440 4.633994 31 C 3.675733 3.114046 2.564712 3.127951 3.614833 32 H 3.132262 4.460887 5.220191 6.637875 7.643571 33 H 1.081054 2.858610 3.601943 4.874273 5.925682 34 H 4.415406 2.666161 1.923664 2.470061 3.065411 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131697 5.747473 5.876952 4.951735 5.671633 37 H 8.626050 6.564974 6.820591 6.312869 7.046728 38 H 10.104604 8.352744 8.556311 8.275256 8.863515 39 H 8.647010 7.296870 6.938866 7.074686 7.214788 40 H 6.870167 5.155251 4.626972 4.613652 4.791237 41 H 4.048379 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056585 43 H 5.012775 5.081097 4.701141 5.099710 5.346366 44 H 2.716853 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177360 2.733013 4.179110 46 H 6.091926 4.227434 2.788686 2.170469 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883060 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028507 2.502837 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452345 2.424900 23 C 6.327695 5.206787 4.270244 1.428989 2.800892 24 C 5.545501 4.944591 3.764676 2.452393 2.425339 25 C 4.161964 3.764126 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290129 6.762854 27 C 4.871988 7.236015 6.550082 10.519085 7.365226 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906816 9.546380 30 C 5.875478 8.224538 7.967912 12.730618 9.097341 31 C 4.534388 6.862916 6.616150 11.491488 7.769958 32 H 6.778160 7.957521 7.075149 8.930001 7.175069 33 H 5.731464 7.623077 7.225662 11.307642 8.093147 34 H 2.422941 4.172673 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828993 2.741413 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648070 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675960 3.408626 40 H 3.784554 4.035308 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752246 6.897215 42 H 7.643353 10.059200 9.629523 13.923769 10.616397 43 H 6.521880 8.787641 8.671975 13.627040 9.876251 44 H 3.379660 5.139463 5.008725 9.885168 6.130626 45 H 2.556774 3.927358 3.540327 8.132685 4.485841 46 H 2.766980 4.796047 4.187495 8.573700 5.083851 47 H 2.690402 4.482080 4.395359 9.435924 5.582072 48 H 3.436364 5.706835 5.403154 10.241440 6.526125 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077170 9.030881 7.922161 6.712048 27 C 8.697867 9.605003 9.358671 8.136351 7.052406 28 C 10.081114 10.988209 10.717049 9.472534 8.413233 29 C 10.846586 11.853361 11.708251 10.518031 9.377293 30 C 10.332272 11.439213 11.457124 10.361457 9.131469 31 C 8.978950 10.109906 10.189648 9.146675 7.884839 32 H 7.950985 8.403060 8.135551 7.372000 6.861341 33 H 9.105894 10.073205 10.138304 9.240139 8.181460 34 H 5.102804 5.998488 5.846030 4.729620 3.535357 35 H 6.804425 8.074361 8.403164 7.546263 6.171287 36 H 2.932185 4.252800 5.275718 5.289041 4.291997 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247258 9.039763 8.662339 7.388254 6.405637 42 H 11.923643 12.919309 12.745115 11.534184 10.415447 43 H 11.065153 12.224293 12.324941 11.274816 10.012108 44 H 7.095099 8.253842 8.567163 7.791025 6.554660 45 H 5.426173 6.526759 6.825635 6.107266 4.917482 46 H 6.440605 7.428209 7.307450 6.150558 4.919976 47 H 6.779513 7.936333 8.091864 7.127192 5.814816 48 H 7.831910 8.934950 8.934946 7.822154 6.539941 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626962 5.615416 6.434899 7.196438 7.206172 33 H 3.175275 3.709770 4.123667 4.110914 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002186 5.059986 4.106896 36 H 7.302168 8.312332 9.600642 10.033415 9.220820 37 H 8.340633 9.143670 10.514304 11.166363 10.527555 38 H 10.055494 10.628998 12.014576 12.850468 12.390211 39 H 8.144270 8.173417 9.454861 10.592526 10.577960 40 H 5.893172 6.116866 7.454679 8.467408 8.313507 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060393 45 H 3.463059 4.490890 5.717372 6.142636 5.438188 46 H 3.324187 3.653389 4.731835 5.436319 5.219647 47 H 4.007287 4.726376 5.636930 5.956818 5.402242 48 H 2.666389 3.192214 3.926271 4.231996 3.842710 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042241 4.992270 0.000000 35 H 2.835494 7.123684 4.774895 3.474304 0.000000 36 H 7.861098 8.762346 8.544069 5.215457 5.207899 37 H 9.150491 8.406341 9.278393 5.631146 6.818186 38 H 11.044660 9.158194 10.911164 7.021969 8.942641 39 H 9.440860 7.425897 9.519198 5.018960 8.084042 40 H 7.126631 6.496827 7.598635 2.751843 5.630520 41 H 3.369662 5.280052 4.272458 3.172680 4.523885 42 H 3.390750 7.977493 4.877989 6.933499 6.066760 43 H 2.136516 7.994200 4.119913 6.556854 4.579253 44 H 2.813419 5.156331 2.673257 3.645019 2.556159 45 H 4.109558 4.603397 3.784962 2.558643 3.023082 46 H 4.246825 7.427321 6.271341 2.645504 3.063039 47 H 4.425966 8.601983 6.839904 3.873588 2.512079 48 H 3.062085 7.887290 5.749837 3.741397 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312183 0.000000 38 H 4.712168 2.456459 0.000000 39 H 6.302971 4.960224 4.307014 0.000000 40 H 4.764223 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803775 10.085484 7.323718 5.425340 42 H 11.096164 12.249408 13.921801 11.567056 9.485215 43 H 9.734936 11.177490 13.144209 11.543321 9.235537 44 H 6.030342 7.107062 9.061095 8.306174 6.113449 45 H 4.832716 5.528819 7.345022 6.678462 4.606740 46 H 5.806964 6.876206 8.453110 6.377261 4.041461 47 H 5.372192 6.965004 8.865017 7.545872 5.158523 48 H 6.702986 8.111893 9.923971 8.087143 5.702616 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996550 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390404 6.054177 4.766646 4.410674 47 H 4.896082 6.869826 5.981178 4.904669 4.824808 48 H 3.557383 5.128043 4.538495 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1606706570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000030 0.000009 -0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2118 1200. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3137 1508. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000013 0.000000728 0.000000442 2 9 0.000000391 0.000001092 0.000000646 3 9 -0.000000412 0.000000285 -0.000000181 4 8 -0.000000097 -0.000000081 -0.000000195 5 7 0.000000791 -0.000000247 0.000000496 6 7 0.000000587 -0.000000446 0.000000065 7 7 0.000001371 -0.000000444 0.000000306 8 7 -0.000000195 0.000000090 -0.000000152 9 7 -0.000000431 -0.000002076 -0.000001182 10 6 0.000000918 -0.000000900 0.000000237 11 6 0.000000669 -0.000000345 0.000000555 12 6 0.000000683 0.000000254 0.000000308 13 6 -0.000000013 0.000000439 0.000000163 14 6 -0.000000210 0.000000539 0.000000157 15 6 -0.000000708 0.000000892 0.000000005 16 6 -0.000000131 0.000000444 0.000000249 17 6 -0.000000068 0.000000364 0.000000059 18 6 -0.000000079 -0.000000041 -0.000000115 19 6 -0.000000335 -0.000001709 -0.000000979 20 6 -0.000000169 -0.000000457 -0.000000415 21 6 -0.000000040 -0.000000652 -0.000000303 22 6 -0.000000098 -0.000001056 -0.000000505 23 6 -0.000000278 -0.000001334 -0.000000739 24 6 -0.000000458 -0.000001127 -0.000000772 25 6 -0.000000430 -0.000000683 -0.000000569 26 6 -0.000000014 0.000000505 0.000000178 27 6 -0.000000256 0.000000309 0.000000071 28 6 -0.000000375 0.000000558 0.000000081 29 6 -0.000000092 0.000000882 0.000000296 30 6 0.000000035 0.000001086 0.000000635 31 6 0.000000055 0.000000935 0.000000465 32 1 0.000001091 -0.000001158 0.000000083 33 1 0.000000934 0.000000251 0.000000574 34 1 -0.000000193 -0.000000171 -0.000000068 35 1 -0.000000018 0.000000985 0.000000415 36 1 -0.000000013 0.000000309 0.000000163 37 1 0.000000142 -0.000000484 -0.000000095 38 1 0.000000027 -0.000001188 -0.000000502 39 1 -0.000000617 -0.000001331 -0.000000965 40 1 -0.000000501 -0.000000615 -0.000000546 41 1 -0.000000373 0.000000030 -0.000000177 42 1 -0.000000181 0.000001034 0.000000352 43 1 0.000000191 0.000001403 0.000000724 44 1 0.000000676 0.000000467 0.000000642 45 1 0.000000556 0.000000080 0.000000285 46 1 -0.000000814 0.000000548 -0.000000221 47 1 -0.000000814 0.000001047 -0.000000006 48 1 -0.000000719 0.000000990 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000051 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= 5.46D-12 DEPred=-2.29D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 Eigenvalues --- 0.00187 0.00254 0.00307 0.00399 0.00515 Eigenvalues --- 0.00803 0.00943 0.01200 0.01443 0.01626 Eigenvalues --- 0.01798 0.01923 0.02045 0.02069 0.02075 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02235 Eigenvalues --- 0.02253 0.02254 0.02267 0.02301 0.02399 Eigenvalues --- 0.02486 0.02508 0.03106 0.04639 0.04646 Eigenvalues --- 0.04875 0.05117 0.05457 0.05541 0.05581 Eigenvalues --- 0.05758 0.06027 0.06620 0.06709 0.07156 Eigenvalues --- 0.07404 0.08485 0.08572 0.09878 0.12620 Eigenvalues --- 0.15035 0.15573 0.15820 0.15902 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16106 0.16199 0.16906 0.18476 Eigenvalues --- 0.18926 0.19286 0.20769 0.22011 0.22084 Eigenvalues --- 0.22364 0.22973 0.23077 0.23375 0.23864 Eigenvalues --- 0.23988 0.24609 0.24766 0.24856 0.24984 Eigenvalues --- 0.25082 0.25129 0.25817 0.26202 0.26656 Eigenvalues --- 0.27451 0.29429 0.29456 0.29523 0.31163 Eigenvalues --- 0.32531 0.33519 0.34438 0.34481 0.34521 Eigenvalues --- 0.34594 0.34695 0.34802 0.35316 0.35357 Eigenvalues --- 0.35415 0.35446 0.35477 0.35491 0.35621 Eigenvalues --- 0.35697 0.35962 0.36043 0.36372 0.37004 Eigenvalues --- 0.39761 0.40408 0.41034 0.41839 0.42336 Eigenvalues --- 0.42874 0.44295 0.45365 0.45692 0.46553 Eigenvalues --- 0.46757 0.46825 0.47510 0.47540 0.47892 Eigenvalues --- 0.48016 0.48559 0.49085 0.50656 0.51375 Eigenvalues --- 0.52413 0.53697 0.54131 0.56098 0.59259 Eigenvalues --- 0.63676 0.67507 1.26044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.50170404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87294363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.556192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992927 10.817318 2.790000 3 9 0 2.391715 9.344656 -0.041144 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110818 11.214836 5.090536 6 7 0 2.125979 10.941476 5.938237 7 7 0 2.680519 12.652098 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199562 11.972101 10 6 0 3.039770 11.828152 5.583330 11 6 0 1.458938 12.232366 4.281673 12 6 0 -0.109653 10.439079 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352563 8.344649 4.379815 15 6 0 -1.369934 7.119552 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277683 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681609 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820001 5.786790 10.912807 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325435 5.920789 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885207 6.083317 33 1 0 0.800422 12.633034 3.523716 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070065 8.960987 37 1 0 -1.020706 6.776024 10.485695 38 1 0 0.630803 5.739472 11.979769 39 1 0 3.190808 4.948462 8.607671 40 1 0 1.513918 5.969648 7.105315 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462829 10.805709 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941789 11.087790 4.836460 45 1 0 -0.251482 10.115238 6.146727 46 1 0 -0.490352 6.497012 3.635664 47 1 0 -2.265419 6.519785 3.637637 48 1 0 -1.371623 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852690 0.000000 6 N 5.939287 5.185769 6.194630 3.086518 1.350509 7 N 7.633137 5.325282 5.678064 4.516449 2.192197 8 N 2.556047 5.270918 7.405864 2.760246 4.385320 9 N 9.349190 12.699404 13.140762 9.010799 10.179480 10 C 7.219427 5.844016 6.182429 4.074442 2.083233 11 C 6.595989 4.017813 5.281636 3.827846 1.345665 12 C 4.088694 3.015326 5.833804 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715527 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241451 7.976194 9.179789 20 C 3.982842 7.642769 9.471576 4.748526 6.060818 21 C 4.699231 8.734583 10.828702 6.071181 7.054587 22 C 6.073791 9.959858 11.624016 6.958095 7.965368 23 C 6.764639 10.225721 11.203591 6.762863 8.012621 24 C 6.297183 9.316314 9.898063 5.606437 7.152804 25 C 4.981853 7.997008 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611594 1.354404 4.068872 3.688157 3.682272 32 H 8.007336 6.918983 6.822182 4.796761 3.125431 33 H 6.776551 3.411446 5.104299 4.321749 2.136015 34 H 4.098935 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605827 6.040634 6.851351 37 H 4.423415 8.746484 11.360318 6.573826 7.304394 38 H 6.770045 10.822215 12.672826 7.979121 8.813146 39 H 7.122444 9.754993 9.734838 5.794629 7.480911 40 H 4.926433 7.376978 7.951923 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150521 2.316473 6.159690 3.361969 2.072171 45 H 3.497462 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651658 5.471225 2.630917 5.190208 47 H 3.463485 4.388796 6.572839 3.945900 5.962666 48 H 4.611362 3.467376 4.882057 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446436 0.000000 9 N 9.195200 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976958 0.000000 11 C 2.203530 1.322417 5.676942 11.357496 2.087278 12 C 2.435018 3.603345 3.376481 10.049092 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364903 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862443 6.561252 19 C 8.261961 10.414768 6.486626 1.163221 9.128204 20 C 5.644370 7.883929 2.462906 5.393103 6.870756 21 C 6.556430 8.808000 3.732667 4.832395 7.737544 22 C 7.281669 9.533461 4.877862 3.510317 8.356360 23 C 7.207973 9.424023 5.089848 2.592210 8.192292 24 C 6.386212 8.563560 4.252124 3.510804 7.374332 25 C 5.553136 7.755988 2.871228 4.833461 6.673565 26 C 4.022951 4.382451 4.426895 11.345025 4.658968 27 C 4.396857 4.502872 5.181689 11.508515 4.787256 28 C 5.482419 5.080284 6.531169 12.821387 5.634386 29 C 6.175040 5.529955 7.207921 13.914757 6.305153 30 C 5.915514 5.427863 6.690447 13.789893 6.207720 31 C 4.908445 4.873113 5.365948 12.571722 5.433839 32 H 2.101074 2.151185 6.371511 9.685060 1.081949 33 H 3.232396 2.149346 6.170077 12.300217 3.147146 34 H 3.262998 5.058655 1.906682 8.163000 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909616 8.932973 3.350807 7.717456 8.208695 37 H 6.923293 9.125804 4.073572 5.635903 8.126785 38 H 8.111504 10.342267 5.835941 3.493278 9.153665 39 H 6.646499 8.714842 4.891955 3.494492 7.516620 40 H 5.143516 7.243521 2.525530 5.647320 6.242334 41 H 4.188433 4.577606 4.923453 10.698692 4.595742 42 H 7.122886 6.256772 8.280926 14.915692 7.130761 43 H 6.712478 6.093367 7.452643 14.704488 6.974863 44 H 3.262901 3.954970 4.085791 10.978686 4.118102 45 H 2.525561 4.187328 2.767147 9.223509 3.752843 46 H 5.648035 6.985945 2.990064 9.638148 6.684027 47 H 6.642927 7.932705 3.470417 10.546510 7.753032 48 H 6.086543 6.954890 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817666 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395019 8.971959 8.927802 8.919858 9.263329 20 C 7.400797 5.369047 5.282674 4.933505 5.478243 21 C 8.387371 6.411947 6.528227 6.146273 6.769012 22 C 9.269608 7.492039 7.594789 7.344567 7.885155 23 C 9.276114 7.683371 7.628822 7.543309 7.934234 24 C 8.393916 6.839673 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237033 5.562492 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588086 2.534632 3.622767 3.664267 28 C 4.416883 4.729876 3.809715 4.770087 4.655180 29 C 4.715337 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415383 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626134 6.565044 6.820630 6.312882 7.046717 38 H 10.104660 8.352793 8.556339 8.275264 8.863508 39 H 8.646900 7.296815 6.938832 7.074679 7.214808 40 H 6.870051 5.155182 4.626926 4.613642 4.791263 41 H 4.048352 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012785 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788686 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236015 6.550082 10.519082 7.365225 28 C 6.126772 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546381 30 C 5.875480 8.224543 7.967914 12.730616 9.097342 31 C 4.534390 6.862921 6.616153 11.491487 7.769960 32 H 6.778149 7.957511 7.075129 8.929946 7.175039 33 H 5.731468 7.623101 7.225669 11.307619 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583036 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627039 9.876253 44 H 3.379672 5.139487 5.008741 9.885171 6.130638 45 H 2.556776 3.927373 3.540337 8.132687 4.485850 46 H 2.766980 4.796041 4.187495 8.573710 5.083854 47 H 2.690400 4.482069 4.395356 9.435932 5.582072 48 H 3.436364 5.706829 5.403153 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030880 7.922141 6.712027 27 C 8.697885 9.605018 9.358668 8.136329 7.052383 28 C 10.081131 10.988223 10.717046 9.472513 8.413211 29 C 10.846604 11.853376 11.708249 10.518011 9.377273 30 C 10.332292 11.439230 11.457123 10.361439 9.131450 31 C 8.978971 10.109923 10.189648 9.146657 7.884820 32 H 7.951007 8.403070 8.135503 7.371896 6.861243 33 H 9.105938 10.073238 10.138288 9.240076 8.181399 34 H 5.102822 5.998503 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923661 12.919324 12.745113 11.534164 10.415427 43 H 11.065174 12.224310 12.324941 11.274799 10.012090 44 H 7.095144 8.253878 8.567168 7.791000 6.554633 45 H 5.426218 6.526795 6.825639 6.107239 4.917449 46 H 6.440599 7.428207 7.307459 6.150577 4.919995 47 H 6.779497 7.936321 8.091870 7.127215 5.814841 48 H 7.831908 8.934949 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615439 6.434930 7.196470 7.206200 33 H 3.175249 3.709728 4.123624 4.110884 3.623959 34 H 3.195827 3.611671 4.996596 5.879344 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312332 9.600643 10.033418 9.220824 37 H 8.340671 9.143704 10.514337 11.166398 10.527593 38 H 10.055521 10.629023 12.014600 12.850494 12.390238 39 H 8.144235 8.173379 9.454824 10.592490 10.577927 40 H 5.893130 6.116821 7.454637 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938185 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653381 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042226 4.992244 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544100 5.215459 5.207898 37 H 9.150530 8.406410 9.278482 5.631178 6.818200 38 H 11.044688 9.158237 10.911224 7.021991 8.942649 39 H 9.440828 7.425743 9.519097 5.018926 8.084033 40 H 7.126594 6.496678 7.598529 2.751788 5.630509 41 H 3.369662 5.280071 4.272411 3.172680 4.523885 42 H 3.390750 7.977530 4.877960 6.933499 6.066762 43 H 2.136516 7.994228 4.119913 6.556854 4.579256 44 H 2.813417 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603391 3.784969 2.558645 3.023074 46 H 4.246820 7.427318 6.271316 2.645509 3.063039 47 H 4.425965 8.601980 6.839895 3.873591 2.512080 48 H 3.062080 7.887298 5.749818 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085507 7.323678 5.425290 42 H 11.096166 12.249443 13.921827 11.567021 9.485177 43 H 9.734942 11.177529 13.144237 11.543290 9.235503 44 H 6.030367 7.107137 9.061148 8.306126 6.113393 45 H 4.832732 5.528896 7.345075 6.678412 4.606674 46 H 5.806957 6.876194 8.453103 6.377288 4.041496 47 H 5.372178 6.964974 8.864996 7.545907 5.158568 48 H 6.702979 8.111887 9.923967 8.087160 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390397 6.054171 4.766650 4.410676 47 H 4.896078 6.869822 5.981176 4.904675 4.824806 48 H 3.557382 5.128038 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609927947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000033 -0.000010 0.000016 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2972 2795. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000064 0.000000752 0.000000317 2 9 0.000000299 0.000001110 0.000000684 3 9 -0.000000494 0.000000330 -0.000000149 4 8 -0.000000142 -0.000000037 -0.000000315 5 7 0.000000739 0.000000010 0.000000173 6 7 0.000000952 -0.000000677 0.000000320 7 7 0.000000838 -0.000000525 0.000000186 8 7 -0.000000361 0.000000108 -0.000000070 9 7 -0.000000455 -0.000002058 -0.000001206 10 6 0.000000911 -0.000000959 0.000000290 11 6 0.000001002 -0.000000033 0.000000551 12 6 0.000000514 -0.000000011 0.000000338 13 6 0.000000132 0.000000487 0.000000141 14 6 -0.000000207 0.000000592 0.000000222 15 6 -0.000000631 0.000000810 0.000000014 16 6 -0.000000005 0.000000477 0.000000048 17 6 0.000000033 0.000000347 0.000000067 18 6 -0.000000105 -0.000000125 0.000000072 19 6 -0.000000262 -0.000001784 -0.000000910 20 6 -0.000000202 -0.000000455 -0.000000272 21 6 -0.000000003 -0.000000614 -0.000000409 22 6 0.000000019 -0.000001062 -0.000000572 23 6 -0.000000436 -0.000001244 -0.000000753 24 6 -0.000000530 -0.000001137 -0.000000824 25 6 -0.000000385 -0.000000781 -0.000000492 26 6 0.000000000 0.000000504 0.000000260 27 6 -0.000000200 0.000000328 -0.000000024 28 6 -0.000000309 0.000000481 0.000000154 29 6 -0.000000112 0.000000912 0.000000289 30 6 0.000000090 0.000001097 0.000000488 31 6 0.000000076 0.000000949 0.000000509 32 1 0.000001077 -0.000001148 0.000000070 33 1 0.000000986 0.000000160 0.000000676 34 1 -0.000000226 -0.000000195 0.000000008 35 1 -0.000000057 0.000000997 0.000000396 36 1 0.000000079 0.000000286 0.000000192 37 1 0.000000138 -0.000000402 -0.000000108 38 1 0.000000061 -0.000001163 -0.000000500 39 1 -0.000000634 -0.000001370 -0.000000944 40 1 -0.000000547 -0.000000625 -0.000000604 41 1 -0.000000362 0.000000045 -0.000000197 42 1 -0.000000178 0.000001022 0.000000373 43 1 0.000000177 0.000001399 0.000000743 44 1 0.000000656 0.000000495 0.000000529 45 1 0.000000534 0.000000082 0.000000412 46 1 -0.000000847 0.000000560 -0.000000236 47 1 -0.000000842 0.000001047 0.000000010 48 1 -0.000000722 0.000001016 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000619 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 0.000000047 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= -2.55D-11 DEPred=-2.56D-11 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 Eigenvalues --- 0.00183 0.00264 0.00304 0.00400 0.00492 Eigenvalues --- 0.00809 0.00946 0.01211 0.01439 0.01629 Eigenvalues --- 0.01798 0.01924 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02255 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02510 0.03111 0.04644 0.04652 Eigenvalues --- 0.04902 0.05120 0.05450 0.05539 0.05584 Eigenvalues --- 0.05732 0.06043 0.06647 0.06709 0.07163 Eigenvalues --- 0.07403 0.08481 0.08568 0.09890 0.12624 Eigenvalues --- 0.15051 0.15589 0.15827 0.15898 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16106 0.16194 0.16895 0.18506 Eigenvalues --- 0.18969 0.19287 0.20848 0.22018 0.22149 Eigenvalues --- 0.22450 0.22972 0.23097 0.23368 0.23865 Eigenvalues --- 0.23985 0.24609 0.24780 0.24866 0.24981 Eigenvalues --- 0.25085 0.25129 0.25814 0.26223 0.26643 Eigenvalues --- 0.27466 0.29424 0.29472 0.29519 0.31147 Eigenvalues --- 0.32547 0.33507 0.34445 0.34489 0.34523 Eigenvalues --- 0.34610 0.34703 0.34803 0.35322 0.35369 Eigenvalues --- 0.35415 0.35447 0.35477 0.35492 0.35633 Eigenvalues --- 0.35705 0.35961 0.36038 0.36371 0.37028 Eigenvalues --- 0.39798 0.40418 0.41057 0.41834 0.42341 Eigenvalues --- 0.42886 0.44321 0.45364 0.45780 0.46555 Eigenvalues --- 0.46757 0.46824 0.47505 0.47538 0.47893 Eigenvalues --- 0.48020 0.48550 0.49144 0.50632 0.51447 Eigenvalues --- 0.52503 0.53714 0.54145 0.56079 0.59281 Eigenvalues --- 0.63654 0.67588 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.46513185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82970957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13220 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0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.386146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979604 6.699425 2 9 0 -1.992927 10.817311 2.790000 3 9 0 2.391726 9.344671 -0.041139 4 8 0 1.083767 8.428164 4.480961 5 7 0 1.110810 11.214840 5.090536 6 7 0 2.125984 10.941477 5.938221 7 7 0 2.680489 12.652127 4.565142 8 7 0 -0.489386 7.380081 6.492348 9 7 0 3.766333 4.199547 11.972101 10 6 0 3.039761 11.828169 5.583317 11 6 0 1.458910 12.232386 4.281685 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053139 9.196322 4.182763 14 6 0 -1.352558 8.344642 4.379811 15 6 0 -1.369923 7.119544 3.456022 16 6 0 -1.475387 7.895769 5.810364 17 6 0 -2.183655 7.277685 8.054405 18 6 0 -0.864063 7.030348 7.772208 19 6 0 2.981154 4.681597 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110593 6.362724 10.063660 22 6 0 0.820019 5.786829 10.912813 23 6 0 2.016295 5.273464 10.389818 24 6 0 2.265852 5.345437 9.012163 25 6 0 1.325414 5.920741 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303371 9.709075 0.659852 29 6 0 0.339653 10.492826 0.044275 30 6 0 -0.778886 10.860405 0.785719 31 6 0 -0.891557 10.436086 2.100026 32 1 0 3.997561 11.885226 6.083293 33 1 0 0.800380 12.633060 3.523742 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210835 8.979660 4.144128 36 1 0 -2.733848 7.070069 8.960988 37 1 0 -1.020668 6.776105 10.485702 38 1 0 0.630837 5.739546 11.979779 39 1 0 3.190767 4.948375 8.607662 40 1 0 1.513881 5.969568 7.105304 41 1 0 1.961106 8.671648 2.422045 42 1 0 0.462836 10.805717 -0.986424 43 1 0 -1.565312 11.471706 0.356970 44 1 0 -0.941796 11.087778 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490340 6.497006 3.635663 47 1 0 -2.265407 6.519776 3.637631 48 1 0 -1.371609 7.427551 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447151 3.883771 5.610024 2.852696 0.000000 6 N 5.939291 5.185763 6.194607 3.086514 1.350509 7 N 7.633129 5.325269 5.678069 4.516467 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385325 9 N 9.349188 12.699404 13.140768 9.010801 10.179493 10 C 7.219426 5.844005 6.182411 4.074449 2.083232 11 C 6.595975 4.017802 5.281652 3.827865 1.345665 12 C 4.088685 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715532 3.808569 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525983 4.976861 5.927833 18 C 2.543211 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582906 12.241455 7.976195 9.179801 20 C 3.982842 7.642766 9.471578 4.748526 6.060822 21 C 4.699233 8.734567 10.828692 6.071167 7.054560 22 C 6.073791 9.959844 11.624007 6.958083 7.965348 23 C 6.764638 10.225719 11.203595 6.762864 8.012630 24 C 6.297181 9.316325 9.898080 5.606453 7.152844 25 C 4.981850 7.997020 8.961800 4.468600 6.129288 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344877 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931965 2.343692 3.610253 4.800010 4.714661 31 C 5.611590 1.354404 4.068872 3.688158 3.682266 32 H 8.007341 6.918971 6.822155 4.796764 3.125431 33 H 6.776529 3.411434 5.104338 4.321774 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250554 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257539 10.605829 6.040633 6.851344 37 H 4.423417 8.746454 11.360296 6.573801 7.304340 38 H 6.770047 10.822194 12.672810 7.979103 8.813109 39 H 7.122441 9.755013 9.734867 5.794656 7.480975 40 H 4.926429 7.377002 7.951954 3.621722 5.633350 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125088 43 H 7.374414 2.555528 4.510091 5.769582 5.443736 44 H 4.150504 2.316473 6.159692 3.361969 2.072169 45 H 3.497455 3.846192 6.772741 2.721004 2.044632 46 H 4.208452 4.651660 5.471231 2.630915 5.190211 47 H 3.463494 4.388796 6.572843 3.945899 5.962667 48 H 4.611367 3.467379 4.882060 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453174 6.446449 0.000000 9 N 9.195220 11.291068 7.632473 0.000000 10 C 1.321805 1.358184 5.750365 9.976991 0.000000 11 C 2.203530 1.322417 5.676949 11.357518 2.087278 12 C 2.435019 3.603345 3.376480 10.049093 3.473956 13 C 3.297844 4.422841 2.970392 10.011490 4.295835 14 C 4.612207 5.903748 2.477550 10.051255 5.733747 15 C 5.743679 6.945895 3.172144 10.364899 6.792779 16 C 4.718321 6.437766 1.305080 8.894082 5.991817 17 C 6.039419 8.044841 2.306741 7.760518 7.355083 18 C 5.253648 7.379263 1.378673 6.862442 6.561263 19 C 8.261981 10.414798 6.486625 1.163221 9.128235 20 C 5.644382 7.883942 2.462906 5.393102 6.870773 21 C 6.556409 8.807975 3.732663 4.832395 7.737525 22 C 7.281655 9.533446 4.877858 3.510317 8.356349 23 C 7.207990 9.424048 5.089847 2.592210 8.192319 24 C 6.386262 8.563623 4.252127 3.510804 7.374397 25 C 5.553188 7.756048 2.871232 4.833460 6.673627 26 C 4.022938 4.382452 4.426895 11.345027 4.658958 27 C 4.396838 4.502877 5.181691 11.508518 4.787243 28 C 5.482398 5.080285 6.531171 12.821390 5.634369 29 C 6.175020 5.529949 7.207921 13.914760 6.305134 30 C 5.915499 5.427853 6.690447 13.789895 6.207703 31 C 4.908433 4.873104 5.365948 12.571723 5.433826 32 H 2.101074 2.151185 6.371527 9.685102 1.081949 33 H 3.232397 2.149346 6.170082 12.300236 3.147146 34 H 3.263001 5.058673 1.906683 8.163001 4.411188 35 H 5.086796 6.131013 3.322074 10.947748 6.144431 36 H 6.909622 8.932966 3.350806 7.717452 8.208698 37 H 6.923245 9.125745 4.073564 5.635904 8.126734 38 H 8.111472 10.342229 5.835937 3.493278 9.153632 39 H 6.646575 8.714938 4.891960 3.494491 7.516717 40 H 5.143601 7.243617 2.525538 5.647321 6.242432 41 H 4.188414 4.577619 4.923456 10.698697 4.595733 42 H 7.122865 6.256765 8.280927 14.915695 7.130740 43 H 6.712464 6.093352 7.452642 14.704490 6.974845 44 H 3.262904 3.954965 4.085785 10.978684 4.118101 45 H 2.525568 4.187327 2.767145 9.223506 3.752847 46 H 5.648030 6.985957 2.990061 9.638142 6.684030 47 H 6.642926 7.932710 3.470416 10.546504 7.753034 48 H 6.086535 6.954894 4.179173 11.326852 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543803 1.566103 0.000000 15 C 5.901286 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817663 3.915578 4.672504 18 C 6.681404 4.387820 4.270031 3.670743 4.346644 19 C 10.395038 8.971959 8.927803 8.919857 9.263324 20 C 7.400802 5.369042 5.282673 4.933504 5.478242 21 C 8.387342 6.411918 6.528211 6.146268 6.769016 22 C 9.269587 7.492016 7.594776 7.344563 7.885157 23 C 9.276129 7.683369 7.628821 7.543308 7.934231 24 C 8.393965 6.839694 6.597738 6.599000 6.872919 25 C 7.415406 5.641226 5.342549 5.237037 5.562483 26 C 3.319385 2.518484 1.525002 2.538029 2.997902 27 C 3.752899 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637874 7.643571 33 H 1.081054 2.858610 3.601940 4.874272 5.925678 34 H 4.415400 2.666160 1.923663 2.470061 3.065413 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131704 5.747479 5.876954 4.951734 5.671630 37 H 8.626073 6.564993 6.820602 6.312872 7.046725 38 H 10.104620 8.352757 8.556319 8.275258 8.863514 39 H 8.646978 7.296853 6.938856 7.074685 7.214795 40 H 6.870134 5.155230 4.626959 4.613649 4.791245 41 H 4.048373 3.828854 2.726278 3.862662 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012778 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177360 2.733013 4.179110 46 H 6.091921 4.227434 2.788686 2.170469 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865288 6.247887 5.756034 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519085 7.365225 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546381 30 C 5.875478 8.224540 7.967912 12.730617 9.097341 31 C 4.534388 6.862917 6.616151 11.491488 7.769958 32 H 6.778158 7.957521 7.075145 8.929986 7.175062 33 H 5.731465 7.623084 7.225664 11.307635 8.093146 34 H 2.422941 4.172674 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828995 2.741410 2.729874 4.583037 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187488 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923769 10.616397 43 H 6.521880 8.787642 8.671976 13.627039 9.876251 44 H 3.379663 5.139470 5.008729 9.885168 6.130628 45 H 2.556775 3.927363 3.540330 8.132684 4.485843 46 H 2.766980 4.796045 4.187496 8.573704 5.083853 47 H 2.690402 4.482076 4.395359 9.435927 5.582072 48 H 3.436364 5.706833 5.403154 10.241443 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036266 9.077175 9.030881 7.922155 6.712042 27 C 8.697872 9.605008 9.358671 8.136345 7.052400 28 C 10.081119 10.988213 10.717049 9.472528 8.413227 29 C 10.846591 11.853365 11.708251 10.518026 9.377287 30 C 10.332277 11.439218 11.457123 10.361452 9.131463 31 C 8.978955 10.109910 10.189647 9.146670 7.884834 32 H 7.950993 8.403064 8.135538 7.371970 6.861313 33 H 9.105905 10.073214 10.138299 9.240120 8.181442 34 H 5.102809 5.998492 5.846030 4.729614 3.535350 35 H 6.804427 8.074363 8.403164 7.546262 6.171285 36 H 2.932182 4.252799 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247263 9.039768 8.662339 7.388248 6.405631 42 H 11.923648 12.919314 12.745115 11.534178 10.415442 43 H 11.065159 12.224297 12.324940 11.274811 10.012103 44 H 7.095111 8.253851 8.567163 7.791017 6.554651 45 H 5.426185 6.526768 6.825635 6.107257 4.917472 46 H 6.440604 7.428209 7.307454 6.150565 4.919983 47 H 6.779509 7.936330 8.091866 7.127200 5.814824 48 H 7.831910 8.934950 8.934949 7.822159 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615420 6.434905 7.196445 7.206178 33 H 3.175269 3.709761 4.123658 4.110908 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340644 9.143680 10.514313 11.166373 10.527566 38 H 10.055501 10.629006 12.014583 12.850476 12.390218 39 H 8.144260 8.173407 9.454851 10.592516 10.577951 40 H 5.893160 6.116854 7.454668 8.467397 8.313497 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042236 4.992264 0.000000 35 H 2.835494 7.123684 4.774896 3.474304 0.000000 36 H 7.861100 8.762348 8.544078 5.215458 5.207899 37 H 9.150502 8.406363 9.278417 5.631155 6.818189 38 H 11.044668 9.158208 10.911180 7.021975 8.942643 39 H 9.440851 7.425851 9.519170 5.018950 8.084040 40 H 7.126620 6.496783 7.598605 2.751827 5.630517 41 H 3.369662 5.280055 4.272448 3.172681 4.523885 42 H 3.390750 7.977501 4.877984 6.933499 6.066760 43 H 2.136516 7.994207 4.119914 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246823 7.427319 6.271335 2.645506 3.063039 47 H 4.425966 8.601982 6.839903 3.873589 2.512080 48 H 3.062083 7.887291 5.749833 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312175 0.000000 38 H 4.712165 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803785 10.085491 7.323708 5.425326 42 H 11.096165 12.249418 13.921809 11.567047 9.485205 43 H 9.734937 11.177501 13.144216 11.543312 9.235527 44 H 6.030350 7.107083 9.061109 8.306159 6.113432 45 H 4.832722 5.528841 7.345036 6.678446 4.606721 46 H 5.806962 6.876203 8.453109 6.377271 4.041473 47 H 5.372187 6.964995 8.865011 7.545883 5.158537 48 H 6.702984 8.111892 9.923970 8.087150 5.702623 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771774 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410675 47 H 4.896081 6.869825 5.981177 4.904671 4.824808 48 H 3.557383 5.128041 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607707005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000025 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 454. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 454. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2625 2506. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000045 0.000000730 0.000000418 2 9 0.000000339 0.000001115 0.000000673 3 9 -0.000000457 0.000000300 -0.000000146 4 8 -0.000000108 -0.000000076 -0.000000133 5 7 0.000000666 -0.000000349 0.000000483 6 7 0.000000665 -0.000000472 0.000000076 7 7 0.000001349 -0.000000544 0.000000470 8 7 -0.000000154 0.000000086 -0.000000181 9 7 -0.000000425 -0.000002071 -0.000001186 10 6 0.000000980 -0.000000741 0.000000125 11 6 0.000000849 -0.000000223 0.000000510 12 6 0.000000581 0.000000262 0.000000349 13 6 -0.000000027 0.000000339 0.000000174 14 6 -0.000000197 0.000000633 0.000000174 15 6 -0.000000699 0.000000863 0.000000002 16 6 -0.000000151 0.000000443 0.000000195 17 6 -0.000000113 0.000000331 0.000000119 18 6 -0.000000146 -0.000000007 -0.000000121 19 6 -0.000000365 -0.000001710 -0.000000980 20 6 -0.000000160 -0.000000480 -0.000000355 21 6 -0.000000062 -0.000000647 -0.000000259 22 6 -0.000000103 -0.000001055 -0.000000511 23 6 -0.000000236 -0.000001350 -0.000000734 24 6 -0.000000443 -0.000001144 -0.000000746 25 6 -0.000000405 -0.000000695 -0.000000603 26 6 -0.000000034 0.000000524 0.000000200 27 6 -0.000000236 0.000000314 0.000000032 28 6 -0.000000326 0.000000547 0.000000047 29 6 -0.000000116 0.000000882 0.000000330 30 6 0.000000062 0.000001088 0.000000580 31 6 0.000000092 0.000000926 0.000000446 32 1 0.000001034 -0.000001174 0.000000060 33 1 0.000000899 0.000000231 0.000000551 34 1 -0.000000174 -0.000000155 -0.000000132 35 1 -0.000000027 0.000000969 0.000000414 36 1 0.000000018 0.000000323 0.000000139 37 1 0.000000155 -0.000000467 -0.000000108 38 1 0.000000030 -0.000001175 -0.000000496 39 1 -0.000000619 -0.000001339 -0.000000974 40 1 -0.000000515 -0.000000611 -0.000000563 41 1 -0.000000355 0.000000023 -0.000000177 42 1 -0.000000181 0.000001031 0.000000361 43 1 0.000000194 0.000001399 0.000000733 44 1 0.000000666 0.000000474 0.000000623 45 1 0.000000560 0.000000058 0.000000309 46 1 -0.000000816 0.000000541 -0.000000222 47 1 -0.000000814 0.000001057 0.000000002 48 1 -0.000000719 0.000000997 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000616 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 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= 1.00D-11 DEPred=-1.39D-11 R=-7.22D-01 Trust test=-7.22D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 Eigenvalues --- 0.00186 0.00253 0.00307 0.00400 0.00515 Eigenvalues --- 0.00805 0.00943 0.01202 0.01442 0.01628 Eigenvalues --- 0.01798 0.01924 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02254 0.02267 0.02300 0.02399 Eigenvalues --- 0.02486 0.02510 0.03107 0.04639 0.04646 Eigenvalues --- 0.04877 0.05118 0.05460 0.05541 0.05582 Eigenvalues --- 0.05759 0.06030 0.06619 0.06709 0.07167 Eigenvalues --- 0.07407 0.08482 0.08570 0.09881 0.12624 Eigenvalues --- 0.15048 0.15579 0.15822 0.15904 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16105 0.16197 0.16904 0.18482 Eigenvalues --- 0.18946 0.19285 0.20816 0.22013 0.22100 Eigenvalues --- 0.22398 0.22972 0.23070 0.23378 0.23868 Eigenvalues --- 0.23987 0.24611 0.24774 0.24859 0.24982 Eigenvalues --- 0.25084 0.25129 0.25816 0.26215 0.26659 Eigenvalues --- 0.27459 0.29420 0.29495 0.29519 0.31158 Eigenvalues --- 0.32542 0.33515 0.34438 0.34482 0.34521 Eigenvalues --- 0.34591 0.34700 0.34802 0.35318 0.35358 Eigenvalues --- 0.35415 0.35445 0.35477 0.35491 0.35621 Eigenvalues --- 0.35697 0.35963 0.36048 0.36362 0.37032 Eigenvalues --- 0.39787 0.40420 0.41036 0.41832 0.42338 Eigenvalues --- 0.42877 0.44318 0.45364 0.45717 0.46557 Eigenvalues --- 0.46749 0.46823 0.47512 0.47520 0.47886 Eigenvalues --- 0.48017 0.48576 0.49116 0.50666 0.51393 Eigenvalues --- 0.52444 0.53706 0.54134 0.56096 0.59251 Eigenvalues --- 0.63700 0.67541 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.64024288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86102832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.261032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979603 6.699427 2 9 0 -1.992928 10.817318 2.790000 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428166 4.480961 5 7 0 1.110818 11.214835 5.090536 6 7 0 2.125979 10.941475 5.938237 7 7 0 2.680519 12.652098 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199563 11.972100 10 6 0 3.039770 11.828151 5.583330 11 6 0 1.458938 12.232366 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681609 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362683 10.063655 22 6 0 0.820002 5.786791 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325435 5.920789 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885206 6.083316 33 1 0 0.800421 12.633035 3.523717 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070065 8.960987 37 1 0 -1.020706 6.776026 10.485695 38 1 0 0.630803 5.739474 11.979769 39 1 0 3.190808 4.948462 8.607671 40 1 0 1.513917 5.969647 7.105314 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462829 10.805709 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371623 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447158 3.883777 5.610027 2.852690 0.000000 6 N 5.939288 5.185770 6.194629 3.086518 1.350509 7 N 7.633138 5.325282 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349190 12.699403 13.140762 9.010799 10.179479 10 C 7.219427 5.844016 6.182428 4.074443 2.083233 11 C 6.595989 4.017814 5.281636 3.827846 1.345665 12 C 4.088694 3.015326 5.833804 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715527 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346603 9.525982 4.976862 5.927838 18 C 2.543212 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241450 7.976193 9.179788 20 C 3.982842 7.642769 9.471576 4.748526 6.060818 21 C 4.699232 8.734583 10.828702 6.071180 7.054586 22 C 6.073791 9.959858 11.624015 6.958094 7.965367 23 C 6.764639 10.225721 11.203590 6.762863 8.012620 24 C 6.297183 9.316314 9.898063 5.606437 7.152803 25 C 4.981852 7.997008 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007337 6.918983 6.822181 4.796761 3.125431 33 H 6.776551 3.411446 5.104300 4.321750 2.136015 34 H 4.098935 4.781198 5.739750 0.978005 3.250546 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605827 6.040634 6.851350 37 H 4.423415 8.746484 11.360317 6.573826 7.304393 38 H 6.770045 10.822214 12.672825 7.979121 8.813145 39 H 7.122443 9.754993 9.734838 5.794629 7.480911 40 H 4.926433 7.376978 7.951923 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721005 2.044631 46 H 4.208446 4.651658 5.471226 2.630917 5.190208 47 H 3.463485 4.388795 6.572840 3.945900 5.962666 48 H 4.611362 3.467376 4.882058 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195199 11.291034 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435019 3.603346 3.376481 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862443 6.561252 19 C 8.261960 10.414767 6.486626 1.163221 9.128203 20 C 5.644370 7.883929 2.462906 5.393103 6.870756 21 C 6.556429 8.807999 3.732667 4.832395 7.737543 22 C 7.281668 9.533460 4.877862 3.510317 8.356359 23 C 7.207972 9.424022 5.089848 2.592210 8.192291 24 C 6.386211 8.563559 4.252124 3.510804 7.374332 25 C 5.553136 7.755988 2.871228 4.833461 6.673564 26 C 4.022951 4.382451 4.426895 11.345025 4.658967 27 C 4.396856 4.502871 5.181689 11.508515 4.787255 28 C 5.482418 5.080284 6.531169 12.821386 5.634385 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915514 5.427864 6.690447 13.789893 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371511 9.685059 1.081949 33 H 3.232396 2.149346 6.170076 12.300217 3.147146 34 H 3.262998 5.058655 1.906682 8.163000 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909617 8.932973 3.350807 7.717456 8.208695 37 H 6.923291 9.125803 4.073572 5.635903 8.126784 38 H 8.111503 10.342265 5.835941 3.493278 9.153663 39 H 6.646499 8.714842 4.891956 3.494492 7.516620 40 H 5.143516 7.243521 2.525530 5.647320 6.242334 41 H 4.188432 4.577605 4.923454 10.698692 4.595741 42 H 7.122885 6.256772 8.280926 14.915692 7.130760 43 H 6.712478 6.093367 7.452643 14.704488 6.974863 44 H 3.262901 3.954970 4.085791 10.978686 4.118102 45 H 2.525562 4.187328 2.767146 9.223508 3.752843 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753032 48 H 6.086542 6.954890 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817666 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395018 8.971959 8.927802 8.919858 9.263329 20 C 7.400796 5.369047 5.282674 4.933505 5.478243 21 C 8.387370 6.411946 6.528226 6.146273 6.769012 22 C 9.269606 7.492038 7.594788 7.344567 7.885155 23 C 9.276113 7.683370 7.628821 7.543309 7.934235 24 C 8.393915 6.839673 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237033 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588086 2.534632 3.622767 3.664267 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666160 1.923663 2.470061 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626132 6.565042 6.820630 6.312882 7.046718 38 H 10.104659 8.352792 8.556338 8.275264 8.863509 39 H 8.646900 7.296815 6.938832 7.074679 7.214809 40 H 6.870052 5.155182 4.626926 4.613642 4.791263 41 H 4.048353 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788686 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236015 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491487 7.769960 32 H 6.778149 7.957512 7.075129 8.929945 7.175039 33 H 5.731468 7.623101 7.225669 11.307618 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616396 43 H 6.521882 8.787647 8.671979 13.627039 9.876253 44 H 3.379672 5.139487 5.008741 9.885170 6.130637 45 H 2.556776 3.927373 3.540337 8.132687 4.485850 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482069 4.395357 9.435932 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077187 9.030880 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136329 7.052383 28 C 10.081130 10.988223 10.717046 9.472512 8.413211 29 C 10.846604 11.853376 11.708249 10.518011 9.377273 30 C 10.332291 11.439229 11.457123 10.361439 9.131450 31 C 8.978971 10.109922 10.189647 9.146657 7.884820 32 H 7.951006 8.403068 8.135502 7.371895 6.861243 33 H 9.105937 10.073236 10.138287 9.240076 8.181399 34 H 5.102822 5.998502 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919324 12.745113 11.534164 10.415427 43 H 11.065174 12.224310 12.324941 11.274798 10.012090 44 H 7.095143 8.253877 8.567167 7.791000 6.554633 45 H 5.426217 6.526794 6.825639 6.107238 4.917449 46 H 6.440600 7.428207 7.307459 6.150578 4.919996 47 H 6.779498 7.936322 8.091870 7.127215 5.814841 48 H 7.831908 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434929 7.196469 7.206199 33 H 3.175250 3.709729 4.123626 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340670 9.143704 10.514337 11.166398 10.527592 38 H 10.055520 10.629022 12.014600 12.850494 12.390237 39 H 8.144235 8.173380 9.454824 10.592490 10.577927 40 H 5.893130 6.116821 7.454638 8.467369 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653381 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402239 48 H 2.666387 3.192212 3.926268 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544100 5.215459 5.207898 37 H 9.150529 8.406409 9.278480 5.631177 6.818200 38 H 11.044687 9.158235 10.911222 7.021991 8.942649 39 H 9.440828 7.425742 9.519097 5.018926 8.084033 40 H 7.126594 6.496678 7.598530 2.751788 5.630509 41 H 3.369662 5.280070 4.272412 3.172680 4.523885 42 H 3.390750 7.977529 4.877961 6.933499 6.066762 43 H 2.136516 7.994228 4.119914 6.556854 4.579256 44 H 2.813417 5.156331 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023074 46 H 4.246819 7.427318 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749818 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323678 5.425291 42 H 11.096166 12.249442 13.921826 11.567021 9.485177 43 H 9.734942 11.177528 13.144236 11.543290 9.235503 44 H 6.030367 7.107136 9.061147 8.306126 6.113393 45 H 4.832732 5.528895 7.345074 6.678412 4.606674 46 H 5.806958 6.876195 8.453103 6.377289 4.041496 47 H 5.372178 6.964975 8.864997 7.545907 5.158568 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054171 4.766649 4.410676 47 H 4.896079 6.869822 5.981176 4.904675 4.824806 48 H 3.557383 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610043383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000024 -0.000006 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3568. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3568. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2224 1098. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000068 0.000000761 0.000000317 2 9 0.000000314 0.000001107 0.000000684 3 9 -0.000000486 0.000000323 -0.000000147 4 8 -0.000000153 -0.000000040 -0.000000253 5 7 0.000000803 0.000000007 0.000000206 6 7 0.000000893 -0.000000689 0.000000300 7 7 0.000000854 -0.000000532 0.000000212 8 7 -0.000000311 0.000000093 -0.000000043 9 7 -0.000000432 -0.000002071 -0.000001186 10 6 0.000000924 -0.000000939 0.000000278 11 6 0.000000945 -0.000000042 0.000000499 12 6 0.000000510 0.000000053 0.000000350 13 6 0.000000108 0.000000432 0.000000147 14 6 -0.000000196 0.000000614 0.000000210 15 6 -0.000000647 0.000000813 0.000000001 16 6 -0.000000034 0.000000475 0.000000090 17 6 0.000000038 0.000000335 0.000000066 18 6 -0.000000098 -0.000000106 0.000000014 19 6 -0.000000294 -0.000001764 -0.000000936 20 6 -0.000000203 -0.000000454 -0.000000292 21 6 -0.000000005 -0.000000618 -0.000000380 22 6 -0.000000008 -0.000001055 -0.000000559 23 6 -0.000000406 -0.000001258 -0.000000761 24 6 -0.000000517 -0.000001138 -0.000000816 25 6 -0.000000386 -0.000000775 -0.000000508 26 6 -0.000000012 0.000000516 0.000000244 27 6 -0.000000212 0.000000329 -0.000000009 28 6 -0.000000298 0.000000487 0.000000136 29 6 -0.000000122 0.000000911 0.000000296 30 6 0.000000082 0.000001099 0.000000503 31 6 0.000000087 0.000000935 0.000000508 32 1 0.000001093 -0.000001156 0.000000087 33 1 0.000000988 0.000000160 0.000000677 34 1 -0.000000218 -0.000000176 -0.000000046 35 1 -0.000000053 0.000000988 0.000000398 36 1 0.000000062 0.000000291 0.000000192 37 1 0.000000139 -0.000000410 -0.000000109 38 1 0.000000055 -0.000001161 -0.000000501 39 1 -0.000000636 -0.000001368 -0.000000952 40 1 -0.000000543 -0.000000626 -0.000000593 41 1 -0.000000364 0.000000043 -0.000000197 42 1 -0.000000178 0.000001025 0.000000366 43 1 0.000000180 0.000001399 0.000000742 44 1 0.000000661 0.000000485 0.000000548 45 1 0.000000542 0.000000078 0.000000389 46 1 -0.000000841 0.000000555 -0.000000233 47 1 -0.000000835 0.000001051 0.000000009 48 1 -0.000000721 0.000001011 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000618 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 0.000000039 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= 7.28D-12 DEPred=-1.26D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00184 0.00261 0.00304 0.00400 0.00496 Eigenvalues --- 0.00809 0.00945 0.01212 0.01439 0.01629 Eigenvalues --- 0.01798 0.01924 0.02046 0.02069 0.02077 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02510 0.03109 0.04643 0.04648 Eigenvalues --- 0.04898 0.05122 0.05455 0.05539 0.05583 Eigenvalues --- 0.05736 0.06042 0.06642 0.06708 0.07169 Eigenvalues --- 0.07403 0.08484 0.08561 0.09890 0.12620 Eigenvalues --- 0.15023 0.15591 0.15827 0.15901 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16105 0.16194 0.16873 0.18494 Eigenvalues --- 0.18966 0.19274 0.20811 0.22018 0.22148 Eigenvalues --- 0.22447 0.22971 0.23109 0.23370 0.23867 Eigenvalues --- 0.23984 0.24610 0.24783 0.24867 0.24980 Eigenvalues --- 0.25085 0.25129 0.25815 0.26211 0.26654 Eigenvalues --- 0.27466 0.29419 0.29481 0.29511 0.31156 Eigenvalues --- 0.32547 0.33506 0.34445 0.34487 0.34522 Eigenvalues --- 0.34603 0.34702 0.34804 0.35322 0.35369 Eigenvalues --- 0.35415 0.35447 0.35477 0.35492 0.35633 Eigenvalues --- 0.35704 0.35961 0.36038 0.36362 0.37034 Eigenvalues --- 0.39717 0.40454 0.41055 0.41829 0.42340 Eigenvalues --- 0.42888 0.44333 0.45364 0.45783 0.46555 Eigenvalues --- 0.46757 0.46824 0.47504 0.47533 0.47886 Eigenvalues --- 0.48020 0.48572 0.49144 0.50661 0.51431 Eigenvalues --- 0.52513 0.53720 0.54143 0.56085 0.59275 Eigenvalues --- 0.63668 0.67591 1.26060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.30582247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84070542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-9.676626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391724 9.344669 -0.041139 4 8 0 1.083766 8.428164 4.480961 5 7 0 1.110811 11.214839 5.090536 6 7 0 2.125984 10.941476 5.938223 7 7 0 2.680494 12.652122 4.565141 8 7 0 -0.489386 7.380082 6.492348 9 7 0 3.766335 4.199551 11.972102 10 6 0 3.039763 11.828165 5.583318 11 6 0 1.458914 12.232384 4.281684 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053139 9.196323 4.182762 14 6 0 -1.352559 8.344643 4.379812 15 6 0 -1.369925 7.119546 3.456022 16 6 0 -1.475387 7.895770 5.810365 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981156 4.681600 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362718 10.063659 22 6 0 0.820016 5.786824 10.912812 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265856 5.345445 9.012164 25 6 0 1.325417 5.920748 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044274 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100026 32 1 0 3.997563 11.885222 6.083295 33 1 0 0.800385 12.633058 3.523740 34 1 0 0.898006 7.980129 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020674 6.776093 10.485701 38 1 0 0.630831 5.739536 11.979778 39 1 0 3.190773 4.948388 8.607664 40 1 0 1.513886 5.969579 7.105306 41 1 0 1.961104 8.671647 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565313 11.471706 0.356970 44 1 0 -0.941794 11.087779 4.836464 45 1 0 -0.251480 10.115231 6.146730 46 1 0 -0.490343 6.497007 3.635663 47 1 0 -2.265409 6.519778 3.637631 48 1 0 -1.371612 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447153 3.883772 5.610024 2.852696 0.000000 6 N 5.939292 5.185764 6.194609 3.086514 1.350509 7 N 7.633131 5.325271 5.678068 4.516464 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385324 9 N 9.349188 12.699403 13.140767 9.010801 10.179490 10 C 7.219428 5.844006 6.182413 4.074447 2.083232 11 C 6.595978 4.017804 5.281651 3.827863 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927834 18 C 2.543211 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241455 7.976195 9.179799 20 C 3.982842 7.642766 9.471578 4.748527 6.060821 21 C 4.699232 8.734569 10.828693 6.071169 7.054563 22 C 6.073791 9.959846 11.624009 6.958085 7.965350 23 C 6.764638 10.225719 11.203594 6.762864 8.012628 24 C 6.297181 9.316323 9.898078 5.606451 7.152837 25 C 4.981850 7.997018 8.961798 4.468597 6.129281 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682266 32 H 8.007342 6.918973 6.822157 4.796763 3.125431 33 H 6.776533 3.411436 5.104334 4.321772 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851346 37 H 4.423417 8.746458 11.360299 6.573804 7.304347 38 H 6.770046 10.822196 12.672813 7.979106 8.813114 39 H 7.122441 9.755010 9.734864 5.794652 7.480965 40 H 4.926429 7.376999 7.951950 3.621716 5.633339 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651660 5.471230 2.630915 5.190211 47 H 3.463491 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446446 0.000000 9 N 9.195216 11.291062 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976985 0.000000 11 C 2.203530 1.322417 5.676948 11.357514 2.087278 12 C 2.435019 3.603345 3.376479 10.049092 3.473956 13 C 3.297845 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894082 5.991817 17 C 6.039420 8.044843 2.306741 7.760518 7.355083 18 C 5.253647 7.379262 1.378673 6.862442 6.561262 19 C 8.261977 10.414793 6.486625 1.163221 9.128229 20 C 5.644380 7.883940 2.462906 5.393102 6.870770 21 C 6.556412 8.807979 3.732663 4.832395 7.737527 22 C 7.281657 9.533447 4.877859 3.510317 8.356350 23 C 7.207987 9.424043 5.089848 2.592210 8.192314 24 C 6.386254 8.563613 4.252126 3.510804 7.374387 25 C 5.553180 7.756039 2.871231 4.833460 6.673618 26 C 4.022939 4.382451 4.426895 11.345027 4.658958 27 C 4.396840 4.502876 5.181691 11.508518 4.787244 28 C 5.482400 5.080284 6.531171 12.821390 5.634370 29 C 6.175022 5.529949 7.207921 13.914759 6.305135 30 C 5.915500 5.427854 6.690447 13.789895 6.207705 31 C 4.908434 4.873105 5.365948 12.571722 5.433827 32 H 2.101074 2.151185 6.371524 9.685094 1.081949 33 H 3.232397 2.149346 6.170081 12.300232 3.147146 34 H 3.263000 5.058670 1.906683 8.163001 4.411186 35 H 5.086796 6.131013 3.322074 10.947748 6.144430 36 H 6.909623 8.932968 3.350806 7.717452 8.208700 37 H 6.923252 9.125754 4.073565 5.635904 8.126742 38 H 8.111476 10.342234 5.835937 3.493278 9.153636 39 H 6.646563 8.714924 4.891960 3.494491 7.516702 40 H 5.143588 7.243603 2.525537 5.647321 6.242417 41 H 4.188415 4.577616 4.923456 10.698696 4.595733 42 H 7.122867 6.256765 8.280927 14.915695 7.130742 43 H 6.712466 6.093354 7.452642 14.704489 6.974847 44 H 3.262904 3.954966 4.085786 10.978684 4.118101 45 H 2.525567 4.187327 2.767145 9.223506 3.752846 46 H 5.648030 6.985955 2.990063 9.638144 6.684029 47 H 6.642926 7.932709 3.470416 10.546506 7.753033 48 H 6.086536 6.954894 4.179174 11.326853 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681404 4.387821 4.270031 3.670743 4.346644 19 C 10.395035 8.971959 8.927803 8.919858 9.263326 20 C 7.400801 5.369043 5.282673 4.933504 5.478243 21 C 8.387346 6.411921 6.528213 6.146269 6.769015 22 C 9.269589 7.492019 7.594778 7.344564 7.885157 23 C 9.276126 7.683369 7.628821 7.543308 7.934232 24 C 8.393957 6.839691 6.597736 6.599000 6.872922 25 C 7.415398 5.641222 5.342547 5.237036 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601938 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470061 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131707 5.747481 5.876955 4.951734 5.671629 37 H 8.626081 6.565000 6.820606 6.312874 7.046724 38 H 10.104625 8.352762 8.556322 8.275259 8.863513 39 H 8.646967 7.296847 6.938852 7.074684 7.214798 40 H 6.870122 5.155223 4.626954 4.613649 4.791249 41 H 4.048370 3.828854 2.726278 3.862661 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290128 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853126 8.744972 29 C 6.579275 8.992575 8.553283 12.906815 9.546381 30 C 5.875478 8.224540 7.967913 12.730617 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778157 7.957521 7.075143 8.929979 7.175058 33 H 5.731465 7.623087 7.225665 11.307631 8.093145 34 H 2.422941 4.172674 3.157570 7.099723 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521881 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139474 5.008731 9.885167 6.130629 45 H 2.556775 3.927365 3.540331 8.132684 4.485844 46 H 2.766980 4.796044 4.187496 8.573706 5.083854 47 H 2.690401 4.482074 4.395358 9.435929 5.582072 48 H 3.436364 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077177 9.030880 7.922153 6.712040 27 C 8.697874 9.605009 9.358670 8.136343 7.052398 28 C 10.081121 10.988215 10.717049 9.472526 8.413225 29 C 10.846593 11.853367 11.708251 10.518024 9.377285 30 C 10.332279 11.439219 11.457123 10.361450 9.131461 31 C 8.978957 10.109912 10.189647 9.146668 7.884832 32 H 7.950995 8.403065 8.135532 7.371958 6.861302 33 H 9.105909 10.073216 10.138297 9.240114 8.181436 34 H 5.102811 5.998493 5.846030 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932181 4.252798 5.275719 5.289044 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388245 6.405628 42 H 11.923650 12.919315 12.745115 11.534177 10.415440 43 H 11.065161 12.224299 12.324940 11.274809 10.012101 44 H 7.095115 8.253854 8.567163 7.791014 6.554648 45 H 5.426190 6.526771 6.825635 6.107254 4.917468 46 H 6.440604 7.428210 7.307456 6.150568 4.919986 47 H 6.779507 7.936329 8.091867 7.127203 5.814827 48 H 7.831910 8.934950 8.934950 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434907 7.196447 7.206180 33 H 3.175267 3.709757 4.123655 4.110906 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340647 9.143684 10.514317 11.166376 10.527569 38 H 10.055504 10.629008 12.014585 12.850478 12.390221 39 H 8.144257 8.173403 9.454847 10.592513 10.577948 40 H 5.893156 6.116850 7.454664 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042234 4.992261 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762348 8.544082 5.215458 5.207899 37 H 9.150505 8.406371 9.278426 5.631158 6.818191 38 H 11.044670 9.158212 10.911185 7.021977 8.942643 39 H 9.440848 7.425834 9.519159 5.018947 8.084039 40 H 7.126617 6.496767 7.598594 2.751821 5.630516 41 H 3.369662 5.280055 4.272444 3.172681 4.523885 42 H 3.390750 7.977504 4.877981 6.933499 6.066760 43 H 2.136516 7.994209 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246822 7.427318 6.271333 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749831 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803788 10.085493 7.323704 5.425321 42 H 11.096165 12.249421 13.921811 11.567043 9.485201 43 H 9.734938 11.177504 13.144219 11.543309 9.235524 44 H 6.030354 7.107090 9.061114 8.306154 6.113426 45 H 4.832725 5.528848 7.345041 6.678440 4.606713 46 H 5.806961 6.876202 8.453109 6.377275 4.041477 47 H 5.372185 6.964992 8.865010 7.545887 5.158542 48 H 6.702982 8.111891 9.923970 8.087152 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557383 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608013685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000022 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3464 3389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2723 2658. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000055 0.000000736 0.000000397 2 9 0.000000328 0.000001120 0.000000679 3 9 -0.000000469 0.000000304 -0.000000137 4 8 -0.000000123 -0.000000075 -0.000000107 5 7 0.000000659 -0.000000322 0.000000454 6 7 0.000000685 -0.000000499 0.000000087 7 7 0.000001304 -0.000000547 0.000000473 8 7 -0.000000154 0.000000079 -0.000000165 9 7 -0.000000414 -0.000002075 -0.000001176 10 6 0.000000991 -0.000000727 0.000000121 11 6 0.000000892 -0.000000201 0.000000499 12 6 0.000000552 0.000000251 0.000000361 13 6 -0.000000027 0.000000315 0.000000172 14 6 -0.000000196 0.000000658 0.000000176 15 6 -0.000000691 0.000000854 -0.000000001 16 6 -0.000000168 0.000000455 0.000000165 17 6 -0.000000090 0.000000317 0.000000130 18 6 -0.000000152 -0.000000008 -0.000000102 19 6 -0.000000377 -0.000001710 -0.000000991 20 6 -0.000000168 -0.000000479 -0.000000348 21 6 -0.000000051 -0.000000646 -0.000000260 22 6 -0.000000111 -0.000001047 -0.000000507 23 6 -0.000000237 -0.000001346 -0.000000739 24 6 -0.000000440 -0.000001149 -0.000000752 25 6 -0.000000408 -0.000000702 -0.000000594 26 6 -0.000000034 0.000000525 0.000000210 27 6 -0.000000238 0.000000319 0.000000028 28 6 -0.000000308 0.000000539 0.000000041 29 6 -0.000000124 0.000000883 0.000000335 30 6 0.000000064 0.000001092 0.000000564 31 6 0.000000107 0.000000920 0.000000450 32 1 0.000001031 -0.000001175 0.000000061 33 1 0.000000906 0.000000217 0.000000567 34 1 -0.000000169 -0.000000147 -0.000000159 35 1 -0.000000030 0.000000961 0.000000415 36 1 0.000000021 0.000000325 0.000000140 37 1 0.000000156 -0.000000463 -0.000000109 38 1 0.000000032 -0.000001173 -0.000000497 39 1 -0.000000621 -0.000001342 -0.000000975 40 1 -0.000000516 -0.000000612 -0.000000567 41 1 -0.000000353 0.000000022 -0.000000178 42 1 -0.000000181 0.000001031 0.000000362 43 1 0.000000194 0.000001399 0.000000734 44 1 0.000000666 0.000000474 0.000000619 45 1 0.000000557 0.000000051 0.000000315 46 1 -0.000000819 0.000000540 -0.000000223 47 1 -0.000000815 0.000001060 0.000000004 48 1 -0.000000718 0.000000998 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000030 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= -4.09D-12 DEPred=-9.68D-12 R= 4.23D-01 Trust test= 4.23D-01 RLast= 7.69D-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 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00186 0.00252 0.00307 0.00400 0.00514 Eigenvalues --- 0.00806 0.00943 0.01205 0.01442 0.01628 Eigenvalues --- 0.01798 0.01924 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02267 0.02300 0.02399 Eigenvalues --- 0.02486 0.02511 0.03105 0.04637 0.04644 Eigenvalues --- 0.04874 0.05120 0.05463 0.05541 0.05582 Eigenvalues --- 0.05756 0.06030 0.06624 0.06707 0.07175 Eigenvalues --- 0.07404 0.08483 0.08562 0.09883 0.12624 Eigenvalues --- 0.15053 0.15583 0.15823 0.15906 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16105 0.16197 0.16894 0.18463 Eigenvalues --- 0.18948 0.19274 0.20814 0.22014 0.22108 Eigenvalues --- 0.22425 0.22972 0.23078 0.23379 0.23877 Eigenvalues --- 0.23986 0.24608 0.24780 0.24863 0.24980 Eigenvalues --- 0.25083 0.25131 0.25818 0.26206 0.26656 Eigenvalues --- 0.27470 0.29417 0.29475 0.29527 0.31163 Eigenvalues --- 0.32550 0.33518 0.34435 0.34477 0.34521 Eigenvalues --- 0.34587 0.34699 0.34802 0.35320 0.35361 Eigenvalues --- 0.35415 0.35445 0.35477 0.35491 0.35623 Eigenvalues --- 0.35698 0.35962 0.36047 0.36355 0.37044 Eigenvalues --- 0.39695 0.40454 0.41033 0.41828 0.42338 Eigenvalues --- 0.42877 0.44329 0.45364 0.45719 0.46555 Eigenvalues --- 0.46748 0.46822 0.47511 0.47516 0.47875 Eigenvalues --- 0.48015 0.48604 0.49105 0.50710 0.51383 Eigenvalues --- 0.52458 0.53723 0.54131 0.56107 0.59251 Eigenvalues --- 0.63705 0.67539 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.66955548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86420872D-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 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 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D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-8.078808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391716 9.344658 -0.041143 4 8 0 1.083763 8.428165 4.480961 5 7 0 1.110817 11.214835 5.090537 6 7 0 2.125980 10.941474 5.938236 7 7 0 2.680517 12.652099 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199563 11.972101 10 6 0 3.039770 11.828151 5.583329 11 6 0 1.458936 12.232367 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369934 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063656 22 6 0 0.820003 5.786794 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265875 5.345486 9.012168 25 6 0 1.325434 5.920786 8.171878 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885206 6.083314 33 1 0 0.800418 12.633037 3.523719 34 1 0 0.898002 7.980131 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020704 6.776030 10.485695 38 1 0 0.630805 5.739479 11.979770 39 1 0 3.190806 4.948458 8.607671 40 1 0 1.513915 5.969643 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490352 6.497011 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371623 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185769 6.194628 3.086517 1.350509 7 N 7.633138 5.325282 5.678063 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349190 12.699403 13.140762 9.010799 10.179478 10 C 7.219428 5.844015 6.182426 4.074443 2.083233 11 C 6.595988 4.017813 5.281637 3.827848 1.345665 12 C 4.088694 3.015326 5.833804 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715527 3.808567 5.597436 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346602 9.525982 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241451 7.976193 9.179788 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071179 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012619 24 C 6.297183 9.316314 9.898064 5.606438 7.152805 25 C 4.981852 7.997009 8.961784 4.468582 6.129248 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800009 4.714667 31 C 5.611594 1.354404 4.068872 3.688157 3.682271 32 H 8.007338 6.918982 6.822178 4.796761 3.125431 33 H 6.776549 3.411446 5.104303 4.321752 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746482 11.360316 6.573824 7.304389 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754994 9.734840 5.794630 7.480914 40 H 4.926433 7.376980 7.951925 3.621684 5.633281 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651658 5.471226 2.630917 5.190209 47 H 3.463485 4.388795 6.572840 3.945900 5.962666 48 H 4.611362 3.467376 4.882058 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195199 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976957 0.000000 11 C 2.203530 1.322417 5.676941 11.357496 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760520 7.355079 18 C 5.253640 7.379257 1.378673 6.862443 6.561252 19 C 8.261960 10.414768 6.486625 1.163221 9.128204 20 C 5.644370 7.883929 2.462906 5.393103 6.870756 21 C 6.556427 8.807997 3.732667 4.832395 7.737542 22 C 7.281667 9.533458 4.877861 3.510317 8.356358 23 C 7.207972 9.424023 5.089848 2.592210 8.192292 24 C 6.386213 8.563562 4.252124 3.510804 7.374334 25 C 5.553138 7.755991 2.871228 4.833461 6.673567 26 C 4.022950 4.382451 4.426895 11.345025 4.658966 27 C 4.396855 4.502872 5.181689 11.508515 4.787254 28 C 5.482417 5.080283 6.531169 12.821386 5.634384 29 C 6.175038 5.529954 7.207921 13.914756 6.305151 30 C 5.915513 5.427863 6.690447 13.789893 6.207719 31 C 4.908444 4.873112 5.365948 12.571721 5.433838 32 H 2.101074 2.151185 6.371511 9.685060 1.081949 33 H 3.232396 2.149346 6.170076 12.300217 3.147146 34 H 3.262998 5.058656 1.906682 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909617 8.932972 3.350806 7.717456 8.208696 37 H 6.923289 9.125799 4.073572 5.635903 8.126781 38 H 8.111501 10.342263 5.835941 3.493278 9.153661 39 H 6.646502 8.714847 4.891956 3.494492 7.516625 40 H 5.143520 7.243526 2.525530 5.647320 6.242339 41 H 4.188430 4.577606 4.923454 10.698692 4.595740 42 H 7.122884 6.256771 8.280926 14.915692 7.130758 43 H 6.712477 6.093366 7.452643 14.704488 6.974862 44 H 3.262901 3.954970 4.085790 10.978685 4.118102 45 H 2.525562 4.187328 2.767146 9.223507 3.752844 46 H 5.648034 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546510 7.753032 48 H 6.086542 6.954891 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395019 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269605 7.492037 7.594788 7.344567 7.885156 23 C 9.276113 7.683370 7.628821 7.543309 7.934235 24 C 8.393917 6.839673 6.597725 6.598998 6.872929 25 C 7.415359 5.641203 5.342534 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925668 34 H 4.415384 2.666159 1.923663 2.470061 3.065415 35 H 4.905733 2.736073 2.168891 1.093359 2.154217 36 H 8.131716 5.747488 5.876957 4.951734 5.671625 37 H 8.626128 6.565039 6.820628 6.312881 7.046718 38 H 10.104656 8.352789 8.556337 8.275263 8.863509 39 H 8.646904 7.296816 6.938833 7.074679 7.214808 40 H 6.870056 5.155185 4.626928 4.613643 4.791262 41 H 4.048354 3.828855 2.726278 3.862660 3.817574 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012785 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290126 6.762855 27 C 4.871987 7.236015 6.550082 10.519081 7.365224 28 C 6.126772 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957513 7.075130 8.929947 7.175040 33 H 5.731467 7.623100 7.225668 11.307618 8.093144 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139486 5.008740 9.885169 6.130636 45 H 2.556776 3.927372 3.540336 8.132686 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690401 4.482069 4.395357 9.435933 5.582073 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077186 9.030880 7.922142 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439229 11.457123 10.361439 9.131450 31 C 8.978970 10.109921 10.189647 9.146658 7.884821 32 H 7.951005 8.403068 8.135503 7.371898 6.861246 33 H 9.105935 10.073234 10.138287 9.240078 8.181401 34 H 5.102821 5.998501 5.846029 4.729601 3.535333 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275722 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923659 12.919323 12.745113 11.534165 10.415428 43 H 11.065173 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567167 7.791000 6.554634 45 H 5.426215 6.526792 6.825638 6.107239 4.917450 46 H 6.440601 7.428208 7.307459 6.150578 4.919996 47 H 6.779499 7.936323 8.091871 7.127215 5.814840 48 H 7.831908 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196467 7.206197 33 H 3.175252 3.709731 4.123628 4.110887 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340668 9.143702 10.514335 11.166396 10.527591 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144236 8.173381 9.454825 10.592492 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726373 5.636926 5.956815 5.402240 48 H 2.666387 3.192213 3.926268 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992246 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544098 5.215459 5.207898 37 H 9.150528 8.406406 9.278476 5.631176 6.818199 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440829 7.425747 9.519100 5.018927 8.084033 40 H 7.126595 6.496683 7.598534 2.751790 5.630510 41 H 3.369662 5.280068 4.272415 3.172680 4.523885 42 H 3.390750 7.977527 4.877963 6.933499 6.066762 43 H 2.136516 7.994226 4.119914 6.556854 4.579256 44 H 2.813417 5.156331 2.673269 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023074 46 H 4.246819 7.427318 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512080 48 H 3.062080 7.887297 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323679 5.425293 42 H 11.096166 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177526 13.144235 11.543291 9.235504 44 H 6.030367 7.107133 9.061145 8.306128 6.113395 45 H 4.832731 5.528891 7.345071 6.678413 4.606676 46 H 5.806958 6.876195 8.453104 6.377288 4.041495 47 H 5.372179 6.964976 8.864998 7.545906 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904674 4.824806 48 H 3.557383 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610120674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000055 0.000000764 0.000000326 2 9 0.000000319 0.000001109 0.000000681 3 9 -0.000000482 0.000000319 -0.000000146 4 8 -0.000000154 -0.000000043 -0.000000220 5 7 0.000000800 -0.000000012 0.000000230 6 7 0.000000872 -0.000000684 0.000000282 7 7 0.000000884 -0.000000535 0.000000242 8 7 -0.000000278 0.000000084 -0.000000044 9 7 -0.000000426 -0.000002074 -0.000001179 10 6 0.000000934 -0.000000915 0.000000264 11 6 0.000000937 -0.000000057 0.000000482 12 6 0.000000510 0.000000080 0.000000355 13 6 0.000000093 0.000000410 0.000000153 14 6 -0.000000194 0.000000621 0.000000207 15 6 -0.000000653 0.000000817 -0.000000003 16 6 -0.000000062 0.000000471 0.000000107 17 6 0.000000025 0.000000326 0.000000071 18 6 -0.000000104 -0.000000088 -0.000000012 19 6 -0.000000308 -0.000001756 -0.000000949 20 6 -0.000000200 -0.000000456 -0.000000302 21 6 -0.000000009 -0.000000621 -0.000000362 22 6 -0.000000021 -0.000001054 -0.000000550 23 6 -0.000000386 -0.000001267 -0.000000762 24 6 -0.000000506 -0.000001141 -0.000000807 25 6 -0.000000388 -0.000000770 -0.000000518 26 6 -0.000000015 0.000000520 0.000000235 27 6 -0.000000215 0.000000327 -0.000000005 28 6 -0.000000298 0.000000493 0.000000125 29 6 -0.000000125 0.000000909 0.000000301 30 6 0.000000078 0.000001099 0.000000512 31 6 0.000000087 0.000000930 0.000000502 32 1 0.000001091 -0.000001161 0.000000089 33 1 0.000000981 0.000000165 0.000000669 34 1 -0.000000211 -0.000000165 -0.000000076 35 1 -0.000000049 0.000000982 0.000000400 36 1 0.000000054 0.000000295 0.000000187 37 1 0.000000140 -0.000000415 -0.000000109 38 1 0.000000052 -0.000001161 -0.000000501 39 1 -0.000000636 -0.000001365 -0.000000955 40 1 -0.000000540 -0.000000624 -0.000000590 41 1 -0.000000364 0.000000041 -0.000000196 42 1 -0.000000179 0.000001027 0.000000364 43 1 0.000000182 0.000001399 0.000000741 44 1 0.000000662 0.000000483 0.000000558 45 1 0.000000547 0.000000075 0.000000378 46 1 -0.000000838 0.000000552 -0.000000232 47 1 -0.000000833 0.000001053 0.000000009 48 1 -0.000000720 0.000001009 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000617 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 0.000000032 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= -6.82D-12 DEPred=-8.08D-12 R= 8.44D-01 Trust test= 8.44D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00189 0.00258 0.00304 0.00400 0.00499 Eigenvalues --- 0.00809 0.00945 0.01213 0.01439 0.01629 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02300 0.02401 Eigenvalues --- 0.02486 0.02511 0.03107 0.04638 0.04645 Eigenvalues --- 0.04886 0.05122 0.05458 0.05540 0.05583 Eigenvalues --- 0.05735 0.06038 0.06643 0.06702 0.07176 Eigenvalues --- 0.07399 0.08485 0.08560 0.09890 0.12622 Eigenvalues --- 0.15040 0.15593 0.15826 0.15902 0.15958 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16019 0.16104 0.16196 0.16884 0.18485 Eigenvalues --- 0.18972 0.19272 0.20821 0.22018 0.22143 Eigenvalues --- 0.22448 0.22972 0.23111 0.23372 0.23872 Eigenvalues --- 0.23982 0.24601 0.24783 0.24867 0.24979 Eigenvalues --- 0.25083 0.25131 0.25816 0.26200 0.26655 Eigenvalues --- 0.27474 0.29416 0.29464 0.29516 0.31151 Eigenvalues --- 0.32556 0.33509 0.34436 0.34472 0.34521 Eigenvalues --- 0.34585 0.34696 0.34804 0.35322 0.35370 Eigenvalues --- 0.35415 0.35446 0.35477 0.35491 0.35632 Eigenvalues --- 0.35703 0.35960 0.36036 0.36346 0.37044 Eigenvalues --- 0.39694 0.40448 0.41050 0.41827 0.42340 Eigenvalues --- 0.42883 0.44333 0.45364 0.45780 0.46546 Eigenvalues --- 0.46760 0.46824 0.47504 0.47533 0.47879 Eigenvalues --- 0.48019 0.48591 0.49122 0.50713 0.51425 Eigenvalues --- 0.52500 0.53738 0.54147 0.56094 0.59263 Eigenvalues --- 0.63665 0.67487 1.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.56480032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88782214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.805025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391723 9.344668 -0.041140 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110812 11.214838 5.090537 6 7 0 2.125984 10.941475 5.938224 7 7 0 2.680496 12.652120 4.565141 8 7 0 -0.489386 7.380083 6.492348 9 7 0 3.766336 4.199553 11.972102 10 6 0 3.039764 11.828163 5.583319 11 6 0 1.458916 12.232382 4.281684 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352560 8.344644 4.379812 15 6 0 -1.369927 7.119546 3.456022 16 6 0 -1.475388 7.895770 5.810365 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110598 6.362715 10.063659 22 6 0 0.820015 5.786821 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265858 5.345449 9.012164 25 6 0 1.325419 5.920752 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974890 28 6 0 1.303369 9.709073 0.659852 29 6 0 0.339651 10.492825 0.044274 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891558 10.436086 2.100026 32 1 0 3.997564 11.885219 6.083296 33 1 0 0.800388 12.633056 3.523739 34 1 0 0.898005 7.980129 5.330227 35 1 0 -2.210836 8.979662 4.144130 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020677 6.776087 10.485700 38 1 0 0.630829 5.739531 11.979777 39 1 0 3.190777 4.948395 8.607665 40 1 0 1.513889 5.969586 7.105307 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462834 10.805716 -0.986425 43 1 0 -1.565313 11.471707 0.356970 44 1 0 -0.941794 11.087780 4.836464 45 1 0 -0.251480 10.115231 6.146730 46 1 0 -0.490344 6.497008 3.635662 47 1 0 -2.265410 6.519778 3.637631 48 1 0 -1.371613 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447154 3.883772 5.610024 2.852695 0.000000 6 N 5.939292 5.185764 6.194610 3.086514 1.350509 7 N 7.633132 5.325272 5.678067 4.516463 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385323 9 N 9.349189 12.699403 13.140767 9.010800 10.179488 10 C 7.219428 5.844007 6.182413 4.074447 2.083232 11 C 6.595979 4.017805 5.281650 3.827862 1.345665 12 C 4.088688 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976862 5.927835 18 C 2.543211 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241455 7.976195 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734570 10.828694 6.071170 7.054565 22 C 6.073791 9.959847 11.624009 6.958086 7.965351 23 C 6.764638 10.225719 11.203594 6.762863 8.012626 24 C 6.297181 9.316322 9.898076 5.606449 7.152833 25 C 4.981851 7.997017 8.961796 4.468595 6.129277 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683522 29 C 7.844186 3.617350 2.352990 4.949820 5.155653 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682267 32 H 8.007342 6.918974 6.822158 4.796763 3.125431 33 H 6.776535 3.411437 5.104332 4.321770 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250551 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257541 10.605829 6.040633 6.851346 37 H 4.423417 8.746460 11.360301 6.573806 7.304351 38 H 6.770046 10.822197 12.672814 7.979107 8.813116 39 H 7.122441 9.755008 9.734861 5.794650 7.480959 40 H 4.926430 7.376997 7.951948 3.621712 5.633333 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443738 44 H 4.150509 2.316473 6.159691 3.361969 2.072169 45 H 3.497458 3.846191 6.772741 2.721004 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190210 47 H 3.463490 4.388795 6.572842 3.945899 5.962667 48 H 4.611365 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446445 0.000000 9 N 9.195213 11.291058 7.632473 0.000000 10 C 1.321805 1.358184 5.750361 9.976981 0.000000 11 C 2.203530 1.322417 5.676947 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297845 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039420 8.044843 2.306741 7.760518 7.355083 18 C 5.253646 7.379262 1.378673 6.862442 6.561261 19 C 8.261974 10.414790 6.486625 1.163221 9.128226 20 C 5.644379 7.883938 2.462906 5.393102 6.870768 21 C 6.556413 8.807980 3.732664 4.832395 7.737529 22 C 7.281657 9.533448 4.877859 3.510317 8.356350 23 C 7.207984 9.424041 5.089848 2.592210 8.192311 24 C 6.386249 8.563608 4.252126 3.510804 7.374381 25 C 5.553175 7.756034 2.871231 4.833460 6.673612 26 C 4.022940 4.382451 4.426895 11.345026 4.658959 27 C 4.396841 4.502876 5.181691 11.508517 4.787244 28 C 5.482401 5.080284 6.531170 12.821389 5.634371 29 C 6.175023 5.529950 7.207921 13.914759 6.305137 30 C 5.915501 5.427855 6.690447 13.789894 6.207706 31 C 4.908435 4.873106 5.365948 12.571722 5.433828 32 H 2.101074 2.151185 6.371523 9.685090 1.081949 33 H 3.232397 2.149346 6.170080 12.300230 3.147146 34 H 3.262999 5.058669 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909623 8.932969 3.350806 7.717452 8.208699 37 H 6.923255 9.125758 4.073566 5.635903 8.126745 38 H 8.111478 10.342236 5.835938 3.493278 9.153638 39 H 6.646556 8.714916 4.891959 3.494491 7.516693 40 H 5.143581 7.243595 2.525536 5.647320 6.242409 41 H 4.188416 4.577615 4.923456 10.698696 4.595733 42 H 7.122869 6.256766 8.280926 14.915694 7.130743 43 H 6.712467 6.093355 7.452642 14.704489 6.974849 44 H 3.262903 3.954966 4.085786 10.978683 4.118101 45 H 2.525567 4.187327 2.767144 9.223505 3.752846 46 H 5.648030 6.985955 2.990063 9.638145 6.684029 47 H 6.642926 7.932709 3.470417 10.546507 7.753033 48 H 6.086536 6.954893 4.179174 11.326854 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214624 4.789576 4.817664 3.915578 4.672503 18 C 6.681404 4.387821 4.270031 3.670743 4.346644 19 C 10.395033 8.971958 8.927802 8.919858 9.263326 20 C 7.400800 5.369043 5.282673 4.933504 5.478243 21 C 8.387348 6.411923 6.528214 6.146269 6.769015 22 C 9.269590 7.492020 7.594779 7.344564 7.885158 23 C 9.276124 7.683368 7.628821 7.543308 7.934233 24 C 8.393953 6.839688 6.597735 6.599000 6.872923 25 C 7.415394 5.641220 5.342546 5.237036 5.562486 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752896 3.588085 2.534632 3.622768 3.664269 28 C 4.416893 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633991 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601938 4.874272 5.925676 34 H 4.415396 2.666159 1.923663 2.470061 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131708 5.747482 5.876955 4.951734 5.671629 37 H 8.626085 6.565003 6.820608 6.312874 7.046723 38 H 10.104627 8.352764 8.556323 8.275259 8.863513 39 H 8.646960 7.296843 6.938850 7.074684 7.214800 40 H 6.870115 5.155219 4.626951 4.613648 4.791250 41 H 4.048369 3.828854 2.726278 3.862661 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012780 5.081097 4.701141 5.099710 5.346363 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871988 7.236016 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546380 30 C 5.875478 8.224540 7.967913 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957521 7.075141 8.929975 7.175056 33 H 5.731465 7.623088 7.225665 11.307630 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671976 13.627039 9.876251 44 H 3.379665 5.139475 5.008732 9.885167 6.130630 45 H 2.556775 3.927366 3.540331 8.132683 4.485844 46 H 2.766980 4.796044 4.187497 8.573707 5.083854 47 H 2.690401 4.482074 4.395358 9.435930 5.582073 48 H 3.436364 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030880 7.922152 6.712039 27 C 8.697875 9.605010 9.358670 8.136342 7.052396 28 C 10.081121 10.988215 10.717048 9.472525 8.413224 29 C 10.846594 11.853368 11.708250 10.518023 9.377284 30 C 10.332280 11.439220 11.457123 10.361449 9.131460 31 C 8.978958 10.109912 10.189647 9.146667 7.884831 32 H 7.950996 8.403065 8.135529 7.371951 6.861296 33 H 9.105911 10.073217 10.138295 9.240110 8.181432 34 H 5.102812 5.998494 5.846029 4.729611 3.535346 35 H 6.804428 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247266 9.039770 8.662338 7.388244 6.405627 42 H 11.923651 12.919316 12.745115 11.534175 10.415438 43 H 11.065162 12.224300 12.324940 11.274808 10.012100 44 H 7.095117 8.253856 8.567163 7.791012 6.554646 45 H 5.426192 6.526773 6.825635 6.107252 4.917466 46 H 6.440604 7.428210 7.307456 6.150570 4.919987 47 H 6.779507 7.936329 8.091868 7.127204 5.814829 48 H 7.831910 8.934951 8.934951 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626967 5.615422 6.434908 7.196448 7.206182 33 H 3.175266 3.709756 4.123653 4.110905 3.623969 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340649 9.143685 10.514318 11.166378 10.527571 38 H 10.055505 10.629009 12.014587 12.850479 12.390222 39 H 8.144255 8.173401 9.454845 10.592510 10.577946 40 H 5.893154 6.116847 7.454661 8.467391 8.313491 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438187 46 H 3.324184 3.653385 4.731831 5.436315 5.219643 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470698 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042232 4.992260 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762348 8.544084 5.215458 5.207899 37 H 9.150507 8.406374 9.278430 5.631160 6.818191 38 H 11.044672 9.158214 10.911188 7.021978 8.942644 39 H 9.440846 7.425824 9.519153 5.018945 8.084038 40 H 7.126614 6.496758 7.598588 2.751818 5.630516 41 H 3.369662 5.280056 4.272442 3.172681 4.523885 42 H 3.390750 7.977506 4.877980 6.933499 6.066761 43 H 2.136516 7.994211 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673261 3.645019 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246821 7.427318 6.271332 2.645508 3.063039 47 H 4.425965 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887292 5.749830 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803789 10.085494 7.323701 5.425319 42 H 11.096165 12.249423 13.921812 11.567041 9.485199 43 H 9.734939 11.177506 13.144220 11.543307 9.235522 44 H 6.030355 7.107094 9.061117 8.306151 6.113423 45 H 4.832725 5.528852 7.345043 6.678437 4.606709 46 H 5.806961 6.876202 8.453109 6.377277 4.041479 47 H 5.372184 6.964991 8.865009 7.545890 5.158545 48 H 6.702982 8.111891 9.923970 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538491 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608404783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000018 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000748 0.000000367 2 9 0.000000333 0.000001121 0.000000677 3 9 -0.000000471 0.000000304 -0.000000137 4 8 -0.000000137 -0.000000058 -0.000000113 5 7 0.000000701 -0.000000229 0.000000391 6 7 0.000000705 -0.000000515 0.000000116 7 7 0.000001190 -0.000000515 0.000000380 8 7 -0.000000165 0.000000079 -0.000000132 9 7 -0.000000364 -0.000002108 -0.000001129 10 6 0.000000996 -0.000000805 0.000000203 11 6 0.000000900 -0.000000205 0.000000494 12 6 0.000000535 0.000000225 0.000000365 13 6 -0.000000013 0.000000318 0.000000167 14 6 -0.000000187 0.000000662 0.000000180 15 6 -0.000000688 0.000000842 -0.000000007 16 6 -0.000000196 0.000000461 0.000000154 17 6 -0.000000064 0.000000309 0.000000124 18 6 -0.000000139 -0.000000015 -0.000000104 19 6 -0.000000597 -0.000001575 -0.000001191 20 6 -0.000000181 -0.000000468 -0.000000368 21 6 -0.000000018 -0.000000669 -0.000000209 22 6 0.000000030 -0.000001110 -0.000000558 23 6 -0.000000188 -0.000001374 -0.000000693 24 6 -0.000000463 -0.000001158 -0.000000598 25 6 -0.000000354 -0.000000734 -0.000000566 26 6 -0.000000030 0.000000520 0.000000213 27 6 -0.000000242 0.000000322 0.000000032 28 6 -0.000000298 0.000000530 0.000000049 29 6 -0.000000127 0.000000886 0.000000329 30 6 0.000000058 0.000001096 0.000000562 31 6 0.000000104 0.000000922 0.000000461 32 1 0.000001058 -0.000001165 0.000000073 33 1 0.000000936 0.000000196 0.000000595 34 1 -0.000000164 -0.000000152 -0.000000155 35 1 -0.000000031 0.000000960 0.000000416 36 1 0.000000013 0.000000319 0.000000155 37 1 0.000000130 -0.000000460 -0.000000112 38 1 0.000000016 -0.000001173 -0.000000532 39 1 -0.000000648 -0.000001316 -0.000000979 40 1 -0.000000519 -0.000000599 -0.000000583 41 1 -0.000000355 0.000000024 -0.000000182 42 1 -0.000000181 0.000001031 0.000000360 43 1 0.000000195 0.000001399 0.000000733 44 1 0.000000664 0.000000477 0.000000616 45 1 0.000000558 0.000000052 0.000000318 46 1 -0.000000823 0.000000542 -0.000000225 47 1 -0.000000818 0.000001058 0.000000005 48 1 -0.000000719 0.000000999 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000039 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= 1.09D-11 DEPred=-6.81D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00188 0.00246 0.00308 0.00400 0.00525 Eigenvalues --- 0.00805 0.00941 0.01197 0.01444 0.01629 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02075 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02255 0.02268 0.02299 0.02399 Eigenvalues --- 0.02486 0.02511 0.03103 0.04632 0.04646 Eigenvalues --- 0.04846 0.05121 0.05467 0.05542 0.05582 Eigenvalues --- 0.05762 0.06019 0.06624 0.06701 0.07178 Eigenvalues --- 0.07396 0.08485 0.08565 0.09880 0.12627 Eigenvalues --- 0.15055 0.15580 0.15816 0.15905 0.15958 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16018 Eigenvalues --- 0.16020 0.16104 0.16197 0.16893 0.18443 Eigenvalues --- 0.18949 0.19276 0.20825 0.22011 0.22099 Eigenvalues --- 0.22410 0.22972 0.23083 0.23382 0.23878 Eigenvalues --- 0.23985 0.24606 0.24785 0.24869 0.24979 Eigenvalues --- 0.25083 0.25135 0.25819 0.26193 0.26666 Eigenvalues --- 0.27471 0.29426 0.29467 0.29533 0.31161 Eigenvalues --- 0.32559 0.33514 0.34427 0.34471 0.34520 Eigenvalues --- 0.34580 0.34697 0.34802 0.35320 0.35363 Eigenvalues --- 0.35414 0.35445 0.35476 0.35492 0.35625 Eigenvalues --- 0.35699 0.35961 0.36038 0.36347 0.37053 Eigenvalues --- 0.39687 0.40445 0.40974 0.41816 0.42341 Eigenvalues --- 0.42882 0.44328 0.45362 0.45798 0.46556 Eigenvalues --- 0.46763 0.46823 0.47504 0.47526 0.47882 Eigenvalues --- 0.48020 0.48600 0.49112 0.50733 0.51390 Eigenvalues --- 0.52466 0.53734 0.54139 0.56109 0.59257 Eigenvalues --- 0.63684 0.67511 1.26024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.21307709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88012770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000030 0.000004 NO Predicted change in Energy=-1.585942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979605 6.699428 2 9 0 -1.992927 10.817320 2.790000 3 9 0 2.391711 9.344651 -0.041146 4 8 0 1.083762 8.428167 4.480961 5 7 0 1.110821 11.214836 5.090534 6 7 0 2.125980 10.941478 5.938238 7 7 0 2.680525 12.652094 4.565133 8 7 0 -0.489388 7.380091 6.492352 9 7 0 3.766342 4.199562 11.972100 10 6 0 3.039773 11.828151 5.583329 11 6 0 1.458944 12.232362 4.281667 12 6 0 -0.109651 10.439081 5.114305 13 6 0 -0.053143 9.196327 4.182762 14 6 0 -1.352564 8.344652 4.379817 15 6 0 -1.369937 7.119554 3.456027 16 6 0 -1.475390 7.895778 5.810370 17 6 0 -2.183659 7.277683 8.054406 18 6 0 -0.864065 7.030351 7.772211 19 6 0 2.981161 4.681608 11.262026 20 6 0 0.123593 6.433526 8.681912 21 6 0 -0.110621 6.362667 10.063654 22 6 0 0.819994 5.786774 10.912806 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265884 5.345504 9.012171 25 6 0 1.325443 5.920805 8.171881 26 6 0 0.072052 9.645870 2.730912 27 6 0 1.188578 9.284518 1.974887 28 6 0 1.303360 9.709062 0.659847 29 6 0 0.339644 10.492816 0.044270 30 6 0 -0.778892 10.860404 0.785716 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997567 11.885207 6.083317 33 1 0 0.800430 12.633029 3.523707 34 1 0 0.898002 7.980134 5.330228 35 1 0 -2.210840 8.979672 4.144137 36 1 0 -2.733854 7.070065 8.960988 37 1 0 -1.020720 6.775995 10.485693 38 1 0 0.630789 5.739443 11.979766 39 1 0 3.190822 4.948491 8.607675 40 1 0 1.513931 5.969676 7.105319 41 1 0 1.961094 8.671637 2.422040 42 1 0 0.462826 10.805704 -0.986431 43 1 0 -1.565316 11.471706 0.356967 44 1 0 -0.941787 11.087793 4.836459 45 1 0 -0.251481 10.115242 6.146727 46 1 0 -0.490356 6.497013 3.635666 47 1 0 -2.265422 6.519788 3.637641 48 1 0 -1.371627 7.427559 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717699 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447161 3.883777 5.610028 2.852689 0.000000 6 N 5.939289 5.185770 6.194635 3.086520 1.350509 7 N 7.633141 5.325283 5.678063 4.516447 2.192197 8 N 2.556046 5.270919 7.405864 2.760246 4.385320 9 N 9.349190 12.699405 13.140763 9.010800 10.179481 10 C 7.219429 5.844017 6.182433 4.074443 2.083233 11 C 6.595993 4.017814 5.281633 3.827842 1.345665 12 C 4.088697 3.015325 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848751 3.008599 5.879158 2.439855 3.848551 15 C 3.715524 3.808567 5.597435 2.963714 5.059359 16 C 1.737195 4.233897 7.161979 2.932580 4.268816 17 C 1.714619 6.346604 9.525982 4.976863 5.927842 18 C 2.543212 6.359079 8.775227 4.071885 5.348035 19 C 8.188817 11.582907 12.241451 7.976194 9.179790 20 C 3.982842 7.642771 9.471576 4.748527 6.060820 21 C 4.699231 8.734590 10.828707 6.071187 7.054601 22 C 6.073790 9.959864 11.624020 6.958100 7.965380 23 C 6.764640 10.225722 11.203591 6.762864 8.012622 24 C 6.297184 9.316311 9.898058 5.606433 7.152794 25 C 4.981853 7.997004 8.961778 4.468575 6.129235 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665983 28 C 7.595435 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688157 3.682272 32 H 8.007338 6.918984 6.822188 4.796762 3.125431 33 H 6.776555 3.411446 5.104291 4.321744 2.136015 34 H 4.098935 4.781198 5.739750 0.978005 3.250545 35 H 2.845900 2.293059 6.231635 3.357381 4.114007 36 H 2.448585 7.257547 10.605827 6.040635 6.851355 37 H 4.423415 8.746495 11.360326 6.573836 7.304417 38 H 6.770044 10.822223 12.672833 7.979129 8.813165 39 H 7.122444 9.754986 9.734830 5.794620 7.480893 40 H 4.926435 7.376970 7.951913 3.621668 5.633255 41 H 6.560959 4.513716 2.589530 2.251254 3.783079 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374421 2.555528 4.510091 5.769582 5.443744 44 H 4.150525 2.316472 6.159690 3.361969 2.072171 45 H 3.497465 3.846188 6.772743 2.721005 2.044631 46 H 4.208444 4.651658 5.471224 2.630918 5.190208 47 H 3.463481 4.388796 6.572838 3.945901 5.962666 48 H 4.611360 3.467376 4.882057 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446435 0.000000 9 N 9.195201 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976958 0.000000 11 C 2.203530 1.322417 5.676941 11.357497 2.087278 12 C 2.435018 3.603346 3.376482 10.049093 3.473956 13 C 3.297851 4.422835 2.970392 10.011490 4.295836 14 C 4.612207 5.903745 2.477551 10.051256 5.733745 15 C 5.743684 6.945888 3.172147 10.364903 6.792779 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039416 8.044849 2.306741 7.760520 7.355081 18 C 5.253641 7.379259 1.378673 6.862442 6.561253 19 C 8.261962 10.414768 6.486625 1.163221 9.128204 20 C 5.644372 7.883930 2.462906 5.393102 6.870757 21 C 6.556444 8.808015 3.732669 4.832394 7.737559 22 C 7.281682 9.533475 4.877863 3.510316 8.356373 23 C 7.207974 9.424023 5.089848 2.592209 8.192293 24 C 6.386200 8.563546 4.252123 3.510803 7.374319 25 C 5.553123 7.755974 2.871227 4.833460 6.673550 26 C 4.022954 4.382451 4.426895 11.345026 4.658969 27 C 4.396861 4.502870 5.181689 11.508515 4.787258 28 C 5.482424 5.080283 6.531169 12.821387 5.634390 29 C 6.175043 5.529955 7.207921 13.914757 6.305156 30 C 5.915517 5.427864 6.690448 13.789894 6.207723 31 C 4.908447 4.873113 5.365949 12.571722 5.433841 32 H 2.101074 2.151185 6.371510 9.685059 1.081949 33 H 3.232396 2.149346 6.170076 12.300217 3.147146 34 H 3.262999 5.058653 1.906682 8.163000 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909619 8.932977 3.350807 7.717457 8.208698 37 H 6.923316 9.125830 4.073575 5.635902 8.126811 38 H 8.111524 10.342289 5.835943 3.493278 9.153686 39 H 6.646478 8.714818 4.891954 3.494492 7.516596 40 H 5.143490 7.243493 2.525527 5.647320 6.242305 41 H 4.188437 4.577604 4.923453 10.698693 4.595745 42 H 7.122890 6.256773 8.280926 14.915692 7.130764 43 H 6.712481 6.093368 7.452643 14.704489 6.974866 44 H 3.262900 3.954971 4.085792 10.978688 4.118102 45 H 2.525560 4.187328 2.767147 9.223511 3.752842 46 H 5.648037 6.985944 2.990065 9.638148 6.684028 47 H 6.642928 7.932704 3.470418 10.546509 7.753032 48 H 6.086545 6.954889 4.179176 11.326857 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393184 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901276 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969535 2.522562 1.504346 2.481244 17 C 7.214635 4.789586 4.817668 3.915578 4.672498 18 C 6.681406 4.387829 4.270034 3.670743 4.346643 19 C 10.395020 8.971961 8.927803 8.919858 9.263328 20 C 7.400799 5.369050 5.282675 4.933505 5.478243 21 C 8.387385 6.411958 6.528233 6.146275 6.769009 22 C 9.269620 7.492049 7.594794 7.344569 7.885153 23 C 9.276115 7.683373 7.628822 7.543309 7.934234 24 C 8.393904 6.839667 6.597720 6.598997 6.872931 25 C 7.415345 5.641195 5.342529 5.237032 5.562495 26 C 3.319375 2.518484 1.525002 2.538028 2.997899 27 C 3.752881 3.588086 2.534632 3.622766 3.664266 28 C 4.416880 4.729876 3.809715 4.770086 4.655180 29 C 4.715336 5.090188 4.354571 5.125929 5.093296 30 C 4.371711 4.400237 3.851725 4.424440 4.633989 31 C 3.675736 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220195 6.637872 7.643573 33 H 1.081054 2.858611 3.601924 4.874267 5.925663 34 H 4.415380 2.666160 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131722 5.747493 5.876959 4.951733 5.671623 37 H 8.626158 6.565062 6.820641 6.312886 7.046714 38 H 10.104680 8.352807 8.556347 8.275266 8.863505 39 H 8.646879 7.296803 6.938824 7.074677 7.214812 40 H 6.870027 5.155166 4.626914 4.613639 4.791268 41 H 4.048349 3.828855 2.726278 3.862659 3.817573 42 H 5.548014 6.138495 5.438463 6.176490 6.056580 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716862 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733010 4.179109 46 H 6.091906 4.227435 2.788686 2.170468 1.092470 47 H 6.849757 4.710492 3.514996 2.171235 1.092975 48 H 5.883048 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597317 2.535700 1.469431 4.229881 0.000000 21 C 4.722653 3.028501 2.502837 3.717683 1.403242 22 C 5.979259 4.406266 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270246 1.428988 2.800894 24 C 5.545499 4.944598 3.764677 2.452392 2.425339 25 C 4.161961 3.764134 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756036 10.290127 6.762856 27 C 4.871986 7.236016 6.550082 10.519082 7.365225 28 C 6.126772 8.529385 7.903097 11.853123 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875480 8.224544 7.967915 12.730616 9.097343 31 C 4.534390 6.862922 6.616154 11.491488 7.769961 32 H 6.778149 7.957514 7.075130 8.929946 7.175040 33 H 5.731468 7.623106 7.225671 11.307619 8.093147 34 H 2.422941 4.172675 3.157570 7.099722 3.771670 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940760 37 H 4.829004 2.741399 2.729876 4.583035 2.163415 38 H 6.866383 5.069097 4.648070 2.675522 3.408055 39 H 6.187483 5.883560 4.634032 2.675960 3.408626 40 H 3.784548 4.035321 2.687869 4.592395 2.152636 41 H 4.887960 7.130612 6.268945 9.752242 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521883 8.787648 8.671980 13.627039 9.876254 44 H 3.379673 5.139491 5.008744 9.885173 6.130640 45 H 2.556777 3.927377 3.540340 8.132689 4.485853 46 H 2.766980 4.796039 4.187495 8.573710 5.083854 47 H 2.690400 4.482065 4.395355 9.435931 5.582071 48 H 3.436364 5.706828 5.403153 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036287 9.077192 9.030881 7.922137 6.712022 27 C 8.697890 9.605022 9.358669 8.136325 7.052378 28 C 10.081136 10.988228 10.717047 9.472508 8.413206 29 C 10.846610 11.853381 11.708250 10.518008 9.377268 30 C 10.332297 11.439235 11.457124 10.361435 9.131445 31 C 8.978977 10.109928 10.189649 9.146654 7.884816 32 H 7.951022 8.403084 8.135503 7.371881 6.861227 33 H 9.105952 10.073250 10.138289 9.240065 8.181388 34 H 5.102828 5.998507 5.846030 4.729596 3.535327 35 H 6.804434 8.074369 8.403164 7.546257 6.171279 36 H 2.932172 4.252794 5.275724 5.289055 4.292013 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247279 9.039781 8.662336 7.388226 6.405607 42 H 11.923666 12.919329 12.745114 11.534160 10.415423 43 H 11.065180 12.224316 12.324942 11.274795 10.012086 44 H 7.095155 8.253888 8.567170 7.790995 6.554627 45 H 5.426231 6.526806 6.825642 6.107233 4.917442 46 H 6.440597 7.428204 7.307459 6.150580 4.919999 47 H 6.779492 7.936317 8.091869 7.127219 5.814845 48 H 7.831907 8.934948 8.934953 7.822169 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626981 5.615443 6.434935 7.196475 7.206203 33 H 3.175244 3.709720 4.123617 4.110878 3.623956 34 H 3.195827 3.611670 4.996596 5.879344 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033418 9.220825 37 H 8.340681 9.143714 10.514346 11.166408 10.527603 38 H 10.055529 10.629030 12.014608 12.850502 12.390246 39 H 8.144227 8.173371 9.454815 10.592482 10.577920 40 H 5.893119 6.116810 7.454627 8.467359 8.313461 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997355 4.938185 4.996112 4.060389 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324181 3.653380 4.731825 5.436310 5.219640 47 H 4.007284 4.726372 5.636925 5.956814 5.402239 48 H 2.666387 3.192211 3.926267 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470714 0.000000 33 H 3.117090 4.163235 0.000000 34 H 4.434914 5.042226 4.992241 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861105 8.762340 8.544106 5.215460 5.207898 37 H 9.150541 8.406436 9.278506 5.631187 6.818204 38 H 11.044696 9.158259 10.911243 7.021998 8.942652 39 H 9.440820 7.425715 9.519077 5.018919 8.084030 40 H 7.126584 6.496648 7.598506 2.751774 5.630506 41 H 3.369662 5.280076 4.272404 3.172679 4.523885 42 H 3.390750 7.977535 4.877954 6.933499 6.066762 43 H 2.136516 7.994231 4.119911 6.556854 4.579257 44 H 2.813417 5.156330 2.673273 3.645020 2.556164 45 H 4.109555 4.603391 3.784970 2.558645 3.023073 46 H 4.246819 7.427320 6.271312 2.645510 3.063039 47 H 4.425964 8.601981 6.839893 3.873591 2.512080 48 H 3.062080 7.887300 5.749814 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312148 0.000000 38 H 4.712154 2.456456 0.000000 39 H 6.302990 4.960223 4.307014 0.000000 40 H 4.764246 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803815 10.085514 7.323669 5.425279 42 H 11.096166 12.249452 13.921834 11.567013 9.485168 43 H 9.734943 11.177539 13.144245 11.543283 9.235494 44 H 6.030372 7.107156 9.061163 8.306115 6.113378 45 H 4.832736 5.528917 7.345091 6.678400 4.606657 46 H 5.806955 6.876190 8.453099 6.377293 4.041503 47 H 5.372175 6.964965 8.864989 7.545914 5.158578 48 H 6.702977 8.111885 9.923965 8.087163 5.702640 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494493 6.390395 6.054170 4.766650 4.410676 47 H 4.896077 6.869821 5.981175 4.904675 4.824806 48 H 3.557382 5.128037 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609482707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000033 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2432 2220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000074 0.000000739 0.000000377 2 9 0.000000313 0.000001101 0.000000681 3 9 -0.000000474 0.000000324 -0.000000160 4 8 -0.000000101 -0.000000061 -0.000000330 5 7 0.000000648 -0.000000103 0.000000232 6 7 0.000000952 -0.000000645 0.000000319 7 7 0.000000983 -0.000000578 0.000000308 8 7 -0.000000334 0.000000117 -0.000000139 9 7 -0.000000498 -0.000002033 -0.000001244 10 6 0.000000893 -0.000000870 0.000000172 11 6 0.000001000 -0.000000027 0.000000567 12 6 0.000000541 0.000000003 0.000000322 13 6 0.000000108 0.000000525 0.000000145 14 6 -0.000000214 0.000000570 0.000000224 15 6 -0.000000638 0.000000829 0.000000018 16 6 0.000000044 0.000000442 0.000000100 17 6 -0.000000024 0.000000357 0.000000034 18 6 -0.000000133 -0.000000111 0.000000088 19 6 -0.000000086 -0.000001881 -0.000000757 20 6 -0.000000183 -0.000000464 -0.000000259 21 6 -0.000000058 -0.000000586 -0.000000446 22 6 -0.000000080 -0.000001022 -0.000000542 23 6 -0.000000448 -0.000001246 -0.000000746 24 6 -0.000000519 -0.000001122 -0.000000947 25 6 -0.000000416 -0.000000754 -0.000000544 26 6 -0.000000014 0.000000509 0.000000251 27 6 -0.000000187 0.000000320 -0.000000031 28 6 -0.000000343 0.000000499 0.000000164 29 6 -0.000000105 0.000000910 0.000000290 30 6 0.000000104 0.000001088 0.000000494 31 6 0.000000060 0.000000953 0.000000510 32 1 0.000001049 -0.000001161 0.000000061 33 1 0.000000935 0.000000194 0.000000629 34 1 -0.000000236 -0.000000197 0.000000027 35 1 -0.000000054 0.000001003 0.000000390 36 1 0.000000091 0.000000288 0.000000180 37 1 0.000000161 -0.000000407 -0.000000111 38 1 0.000000063 -0.000001160 -0.000000468 39 1 -0.000000611 -0.000001388 -0.000000949 40 1 -0.000000551 -0.000000632 -0.000000585 41 1 -0.000000364 0.000000044 -0.000000193 42 1 -0.000000178 0.000001023 0.000000374 43 1 0.000000174 0.000001400 0.000000745 44 1 0.000000661 0.000000499 0.000000530 45 1 0.000000542 0.000000090 0.000000403 46 1 -0.000000840 0.000000560 -0.000000234 47 1 -0.000000840 0.000001047 0.000000006 48 1 -0.000000721 0.000001016 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000619 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 0.000000048 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= -1.05D-11 DEPred=-1.59D-11 R= 6.59D-01 Trust test= 6.59D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00190 0.00258 0.00304 0.00399 0.00502 Eigenvalues --- 0.00809 0.00945 0.01205 0.01441 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02257 0.02268 0.02299 0.02399 Eigenvalues --- 0.02486 0.02512 0.03106 0.04633 0.04644 Eigenvalues --- 0.04875 0.05118 0.05461 0.05538 0.05583 Eigenvalues --- 0.05731 0.06034 0.06653 0.06707 0.07178 Eigenvalues --- 0.07414 0.08487 0.08564 0.09886 0.12614 Eigenvalues --- 0.14989 0.15593 0.15820 0.15899 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16020 0.16102 0.16194 0.16879 0.18474 Eigenvalues --- 0.18973 0.19272 0.20794 0.22016 0.22129 Eigenvalues --- 0.22455 0.22973 0.23081 0.23374 0.23878 Eigenvalues --- 0.23984 0.24606 0.24787 0.24870 0.24976 Eigenvalues --- 0.25083 0.25132 0.25817 0.26194 0.26654 Eigenvalues --- 0.27464 0.29432 0.29461 0.29513 0.31159 Eigenvalues --- 0.32567 0.33500 0.34441 0.34480 0.34522 Eigenvalues --- 0.34591 0.34695 0.34803 0.35323 0.35369 Eigenvalues --- 0.35415 0.35441 0.35477 0.35491 0.35631 Eigenvalues --- 0.35701 0.35961 0.36042 0.36355 0.37049 Eigenvalues --- 0.39690 0.40416 0.41050 0.41835 0.42340 Eigenvalues --- 0.42877 0.44338 0.45365 0.45759 0.46552 Eigenvalues --- 0.46775 0.46824 0.47484 0.47521 0.47885 Eigenvalues --- 0.48020 0.48591 0.49086 0.50770 0.51436 Eigenvalues --- 0.52500 0.53756 0.54151 0.56083 0.59232 Eigenvalues --- 0.63669 0.67488 1.26060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.13118668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90094586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 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3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.808475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979600 6.699423 2 9 0 -1.992926 10.817313 2.790001 3 9 0 2.391723 9.344668 -0.041140 4 8 0 1.083766 8.428163 4.480960 5 7 0 1.110812 11.214838 5.090537 6 7 0 2.125985 10.941474 5.938223 7 7 0 2.680496 12.652120 4.565142 8 7 0 -0.489386 7.380082 6.492348 9 7 0 3.766336 4.199554 11.972102 10 6 0 3.039764 11.828162 5.583318 11 6 0 1.458915 12.232383 4.281685 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369927 7.119546 3.456021 16 6 0 -1.475388 7.895769 5.810365 17 6 0 -2.183657 7.277681 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681602 11.262028 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362717 10.063659 22 6 0 0.820016 5.786824 10.912812 23 6 0 2.016296 5.273468 10.389819 24 6 0 2.265857 5.345448 9.012164 25 6 0 1.325418 5.920751 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974890 28 6 0 1.303369 9.709073 0.659852 29 6 0 0.339651 10.492826 0.044274 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997565 11.885218 6.083295 33 1 0 0.800387 12.633058 3.523741 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979662 4.144130 36 1 0 -2.733850 7.070063 8.960986 37 1 0 -1.020675 6.776091 10.485700 38 1 0 0.630830 5.739534 11.979778 39 1 0 3.190776 4.948393 8.607665 40 1 0 1.513888 5.969583 7.105306 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941793 11.087780 4.836464 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490344 6.497008 3.635662 47 1 0 -2.265410 6.519779 3.637631 48 1 0 -1.371613 7.427554 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447155 3.883772 5.610025 2.852696 0.000000 6 N 5.939293 5.185764 6.194609 3.086513 1.350509 7 N 7.633133 5.325272 5.678069 4.516464 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385323 9 N 9.349188 12.699403 13.140767 9.010800 10.179487 10 C 7.219430 5.844007 6.182413 4.074447 2.083232 11 C 6.595980 4.017804 5.281651 3.827863 1.345665 12 C 4.088689 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597438 2.963711 5.059360 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976862 5.927835 18 C 2.543211 6.359075 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241455 7.976195 9.179796 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734569 10.828694 6.071169 7.054563 22 C 6.073791 9.959846 11.624009 6.958085 7.965349 23 C 6.764638 10.225719 11.203594 6.762863 8.012626 24 C 6.297181 9.316323 9.898077 5.606450 7.152834 25 C 4.981850 7.997017 8.961797 4.468596 6.129278 26 C 5.268036 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683522 29 C 7.844186 3.617350 2.352990 4.949820 5.155653 30 C 6.931967 2.343692 3.610253 4.800010 4.714662 31 C 5.611592 1.354404 4.068872 3.688157 3.682267 32 H 8.007344 6.918973 6.822157 4.796762 3.125431 33 H 6.776535 3.411437 5.104335 4.321772 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293058 6.231634 3.357381 4.114006 36 H 2.448587 7.257542 10.605829 6.040634 6.851347 37 H 4.423417 8.746459 11.360300 6.573805 7.304348 38 H 6.770046 10.822196 12.672813 7.979106 8.813113 39 H 7.122441 9.755009 9.734862 5.794651 7.480960 40 H 4.926429 7.376998 7.951949 3.621714 5.633335 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150510 2.316473 6.159691 3.361969 2.072169 45 H 3.497459 3.846191 6.772741 2.721005 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190211 47 H 3.463490 4.388796 6.572842 3.945899 5.962667 48 H 4.611364 3.467378 4.882059 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446445 0.000000 9 N 9.195212 11.291058 7.632473 0.000000 10 C 1.321805 1.358184 5.750361 9.976980 0.000000 11 C 2.203530 1.322417 5.676947 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039421 8.044844 2.306741 7.760518 7.355084 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261973 10.414789 6.486625 1.163221 9.128225 20 C 5.644379 7.883938 2.462906 5.393102 6.870768 21 C 6.556412 8.807978 3.732663 4.832395 7.737527 22 C 7.281655 9.533446 4.877859 3.510317 8.356348 23 C 7.207984 9.424040 5.089848 2.592210 8.192311 24 C 6.386250 8.563609 4.252126 3.510804 7.374381 25 C 5.553176 7.756035 2.871231 4.833460 6.673613 26 C 4.022939 4.382452 4.426895 11.345026 4.658958 27 C 4.396840 4.502876 5.181691 11.508517 4.787244 28 C 5.482400 5.080285 6.531170 12.821389 5.634370 29 C 6.175022 5.529950 7.207921 13.914759 6.305136 30 C 5.915501 5.427855 6.690447 13.789894 6.207706 31 C 4.908434 4.873106 5.365948 12.571722 5.433828 32 H 2.101074 2.151185 6.371523 9.685089 1.081949 33 H 3.232397 2.149346 6.170080 12.300229 3.147146 34 H 3.262998 5.058669 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909624 8.932970 3.350806 7.717452 8.208701 37 H 6.923253 9.125755 4.073565 5.635904 8.126743 38 H 8.111476 10.342233 5.835937 3.493278 9.153636 39 H 6.646556 8.714918 4.891960 3.494491 7.516695 40 H 5.143583 7.243598 2.525536 5.647320 6.242411 41 H 4.188415 4.577616 4.923456 10.698696 4.595733 42 H 7.122868 6.256766 8.280926 14.915694 7.130742 43 H 6.712466 6.093355 7.452642 14.704488 6.974848 44 H 3.262904 3.954966 4.085786 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648030 6.985955 2.990064 9.638146 6.684029 47 H 6.642926 7.932709 3.470417 10.546508 7.753033 48 H 6.086535 6.954893 4.179175 11.326855 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214624 4.789576 4.817665 3.915578 4.672503 18 C 6.681404 4.387821 4.270031 3.670743 4.346644 19 C 10.395032 8.971957 8.927802 8.919858 9.263327 20 C 7.400800 5.369042 5.282673 4.933504 5.478243 21 C 8.387346 6.411922 6.528213 6.146269 6.769016 22 C 9.269588 7.492018 7.594778 7.344564 7.885158 23 C 9.276124 7.683368 7.628821 7.543308 7.934233 24 C 8.393954 6.839689 6.597735 6.599000 6.872923 25 C 7.415395 5.641220 5.342546 5.237037 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664269 28 C 4.416895 4.729876 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125929 5.093298 30 C 4.371711 4.400237 3.851725 4.424440 4.633991 31 C 3.675736 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874273 5.925678 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131708 5.747483 5.876956 4.951734 5.671628 37 H 8.626082 6.565001 6.820606 6.312874 7.046724 38 H 10.104624 8.352762 8.556322 8.275259 8.863514 39 H 8.646962 7.296844 6.938851 7.074684 7.214800 40 H 6.870118 5.155220 4.626952 4.613649 4.791250 41 H 4.048371 3.828854 2.726278 3.862661 3.817576 42 H 5.548021 6.138495 5.438463 6.176491 6.056583 43 H 5.012780 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871987 7.236016 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546381 30 C 5.875479 8.224541 7.967913 12.730616 9.097341 31 C 4.534389 6.862919 6.616151 11.491487 7.769958 32 H 6.778156 7.957522 7.075142 8.929974 7.175056 33 H 5.731466 7.623088 7.225665 11.307629 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671977 13.627038 9.876251 44 H 3.379665 5.139476 5.008732 9.885166 6.130629 45 H 2.556775 3.927367 3.540331 8.132682 4.485843 46 H 2.766980 4.796044 4.187497 8.573708 5.083855 47 H 2.690401 4.482074 4.395359 9.435930 5.582073 48 H 3.436364 5.706832 5.403154 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077177 9.030880 7.922152 6.712039 27 C 8.697874 9.605009 9.358670 8.136342 7.052397 28 C 10.081121 10.988215 10.717048 9.472525 8.413224 29 C 10.846593 11.853367 11.708250 10.518023 9.377285 30 C 10.332279 11.439219 11.457123 10.361449 9.131461 31 C 8.978958 10.109912 10.189647 9.146667 7.884831 32 H 7.950994 8.403063 8.135528 7.371952 6.861297 33 H 9.105909 10.073215 10.138295 9.240111 8.181433 34 H 5.102811 5.998494 5.846029 4.729611 3.535346 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289044 4.292002 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388245 6.405627 42 H 11.923650 12.919315 12.745114 11.534176 10.415439 43 H 11.065161 12.224299 12.324940 11.274808 10.012100 44 H 7.095116 8.253854 8.567162 7.791012 6.554647 45 H 5.426190 6.526771 6.825634 6.107252 4.917466 46 H 6.440605 7.428211 7.307457 6.150570 4.919988 47 H 6.779508 7.936330 8.091869 7.127205 5.814829 48 H 7.831911 8.934951 8.934951 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434908 7.196447 7.206181 33 H 3.175268 3.709758 4.123656 4.110907 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340648 9.143684 10.514317 11.166377 10.527570 38 H 10.055504 10.629008 12.014586 12.850478 12.390221 39 H 8.144255 8.173402 9.454846 10.592511 10.577947 40 H 5.893155 6.116848 7.454662 8.467392 8.313492 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490892 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731830 5.436315 5.219643 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231993 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042232 4.992261 0.000000 35 H 2.835494 7.123683 4.774898 3.474304 0.000000 36 H 7.861102 8.762349 8.544084 5.215459 5.207899 37 H 9.150506 8.406372 9.278427 5.631159 6.818190 38 H 11.044671 9.158211 10.911185 7.021978 8.942643 39 H 9.440846 7.425826 9.519155 5.018945 8.084039 40 H 7.126615 6.496761 7.598591 2.751820 5.630516 41 H 3.369662 5.280055 4.272445 3.172681 4.523885 42 H 3.390750 7.977505 4.877983 6.933499 6.066761 43 H 2.136516 7.994210 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246821 7.427318 6.271333 2.645508 3.063039 47 H 4.425965 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749832 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803788 10.085494 7.323702 5.425320 42 H 11.096165 12.249422 13.921811 11.567042 9.485200 43 H 9.734939 11.177505 13.144219 11.543308 9.235523 44 H 6.030356 7.107092 9.061115 8.306151 6.113424 45 H 4.832726 5.528850 7.345041 6.678438 4.606711 46 H 5.806961 6.876203 8.453110 6.377277 4.041479 47 H 5.372184 6.964992 8.865010 7.545890 5.158545 48 H 6.702982 8.111891 9.923971 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538947 0.000000 45 H 4.566481 7.202008 6.089951 1.771774 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557383 5.128040 4.538491 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608140669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000035 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2968 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000014 0.000000767 0.000000356 2 9 0.000000351 0.000001108 0.000000668 3 9 -0.000000447 0.000000295 -0.000000155 4 8 -0.000000160 -0.000000060 -0.000000081 5 7 0.000000954 -0.000000313 0.000000575 6 7 0.000000450 -0.000000418 -0.000000089 7 7 0.000001386 -0.000000358 0.000000336 8 7 -0.000000270 0.000000115 -0.000000129 9 7 -0.000000452 -0.000002048 -0.000001215 10 6 0.000000969 -0.000000939 0.000000305 11 6 0.000000593 -0.000000393 0.000000504 12 6 0.000000637 0.000000377 0.000000384 13 6 -0.000000028 0.000000299 0.000000150 14 6 -0.000000200 0.000000662 0.000000166 15 6 -0.000000704 0.000000853 -0.000000010 16 6 -0.000000045 0.000000389 0.000000273 17 6 -0.000000073 0.000000312 0.000000183 18 6 -0.000000028 0.000000011 -0.000000313 19 6 -0.000000265 -0.000001788 -0.000000876 20 6 -0.000000178 -0.000000477 -0.000000377 21 6 -0.000000041 -0.000000665 -0.000000224 22 6 -0.000000165 -0.000001027 -0.000000491 23 6 -0.000000282 -0.000001309 -0.000000821 24 6 -0.000000447 -0.000001129 -0.000000786 25 6 -0.000000401 -0.000000692 -0.000000598 26 6 -0.000000042 0.000000540 0.000000179 27 6 -0.000000303 0.000000329 0.000000099 28 6 -0.000000281 0.000000527 0.000000036 29 6 -0.000000140 0.000000899 0.000000313 30 6 0.000000019 0.000001097 0.000000627 31 6 0.000000161 0.000000883 0.000000457 32 1 0.000001099 -0.000001148 0.000000082 33 1 0.000000948 0.000000232 0.000000561 34 1 -0.000000151 -0.000000144 -0.000000171 35 1 -0.000000027 0.000000958 0.000000417 36 1 -0.000000024 0.000000318 0.000000171 37 1 0.000000140 -0.000000482 -0.000000100 38 1 0.000000028 -0.000001192 -0.000000491 39 1 -0.000000606 -0.000001334 -0.000000971 40 1 -0.000000505 -0.000000609 -0.000000544 41 1 -0.000000355 0.000000025 -0.000000186 42 1 -0.000000177 0.000001034 0.000000346 43 1 0.000000197 0.000001400 0.000000724 44 1 0.000000673 0.000000448 0.000000645 45 1 0.000000555 0.000000058 0.000000260 46 1 -0.000000824 0.000000544 -0.000000225 47 1 -0.000000810 0.000001057 -0.000000000 48 1 -0.000000719 0.000000987 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000620 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 0.000000057 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= 4.09D-12 DEPred=-1.81D-11 R=-2.26D-01 Trust test=-2.26D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00243 0.00309 0.00400 0.00538 Eigenvalues --- 0.00804 0.00941 0.01190 0.01449 0.01629 Eigenvalues --- 0.01798 0.01923 0.02047 0.02069 0.02075 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02257 0.02268 0.02299 0.02398 Eigenvalues --- 0.02486 0.02513 0.03103 0.04626 0.04645 Eigenvalues --- 0.04839 0.05119 0.05468 0.05542 0.05581 Eigenvalues --- 0.05773 0.06011 0.06619 0.06703 0.07185 Eigenvalues --- 0.07379 0.08487 0.08578 0.09874 0.12629 Eigenvalues --- 0.15047 0.15591 0.15815 0.15913 0.15957 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16018 Eigenvalues --- 0.16020 0.16103 0.16203 0.16899 0.18429 Eigenvalues --- 0.18944 0.19263 0.20819 0.22006 0.22076 Eigenvalues --- 0.22387 0.22974 0.23079 0.23382 0.23877 Eigenvalues --- 0.23987 0.24587 0.24788 0.24873 0.24976 Eigenvalues --- 0.25083 0.25135 0.25819 0.26191 0.26681 Eigenvalues --- 0.27468 0.29435 0.29462 0.29557 0.31165 Eigenvalues --- 0.32564 0.33509 0.34424 0.34472 0.34519 Eigenvalues --- 0.34575 0.34698 0.34802 0.35320 0.35360 Eigenvalues --- 0.35415 0.35444 0.35478 0.35491 0.35619 Eigenvalues --- 0.35696 0.35960 0.36036 0.36346 0.37056 Eigenvalues --- 0.39684 0.40447 0.41060 0.41829 0.42335 Eigenvalues --- 0.42880 0.44294 0.45370 0.45707 0.46546 Eigenvalues --- 0.46796 0.46830 0.47500 0.47532 0.47890 Eigenvalues --- 0.48023 0.48583 0.49103 0.50823 0.51346 Eigenvalues --- 0.52430 0.53731 0.54131 0.56121 0.59271 Eigenvalues --- 0.63772 0.67491 1.26069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.88966404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89152517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.876604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979605 6.699429 2 9 0 -1.992928 10.817322 2.789999 3 9 0 2.391706 9.344645 -0.041149 4 8 0 1.083761 8.428170 4.480961 5 7 0 1.110824 11.214835 5.090534 6 7 0 2.125977 10.941477 5.938245 7 7 0 2.680536 12.652083 4.565134 8 7 0 -0.489388 7.380094 6.492353 9 7 0 3.766345 4.199565 11.972101 10 6 0 3.039775 11.828145 5.583337 11 6 0 1.458955 12.232355 4.281664 12 6 0 -0.109651 10.439084 5.114304 13 6 0 -0.053144 9.196329 4.182762 14 6 0 -1.352565 8.344655 4.379818 15 6 0 -1.369941 7.119556 3.456029 16 6 0 -1.475390 7.895781 5.810371 17 6 0 -2.183659 7.277681 8.054406 18 6 0 -0.864065 7.030351 7.772211 19 6 0 2.981164 4.681611 11.262026 20 6 0 0.123594 6.433527 8.681912 21 6 0 -0.110627 6.362653 10.063653 22 6 0 0.819988 5.786762 10.912804 23 6 0 2.016302 5.273474 10.389818 24 6 0 2.265892 5.345521 9.012173 25 6 0 1.325450 5.920821 8.171883 26 6 0 0.072050 9.645870 2.730911 27 6 0 1.188575 9.284517 1.974885 28 6 0 1.303356 9.709059 0.659844 29 6 0 0.339640 10.492813 0.044267 30 6 0 -0.778894 10.860403 0.785714 31 6 0 -0.891562 10.436089 2.100024 32 1 0 3.997566 11.885200 6.083331 33 1 0 0.800447 12.633019 3.523697 34 1 0 0.898001 7.980136 5.330227 35 1 0 -2.210841 8.979675 4.144139 36 1 0 -2.733854 7.070063 8.960988 37 1 0 -1.020732 6.775970 10.485690 38 1 0 0.630778 5.739420 11.979763 39 1 0 3.190836 4.948519 8.607678 40 1 0 1.513944 5.969703 7.105323 41 1 0 1.961091 8.671635 2.422039 42 1 0 0.462821 10.805700 -0.986434 43 1 0 -1.565318 11.471706 0.356965 44 1 0 -0.941784 11.087798 4.836455 45 1 0 -0.251483 10.115246 6.146725 46 1 0 -0.490359 6.497015 3.635666 47 1 0 -2.265425 6.519792 3.637643 48 1 0 -1.371631 7.427561 2.407636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927693 0.000000 3 F 8.717699 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447163 3.883780 5.610031 2.852685 0.000000 6 N 5.939286 5.185773 6.194646 3.086520 1.350509 7 N 7.633143 5.325290 5.678064 4.516439 2.192197 8 N 2.556046 5.270919 7.405863 2.760246 4.385317 9 N 9.349190 12.699406 13.140763 9.010801 10.179477 10 C 7.219427 5.844022 6.182444 4.074440 2.083233 11 C 6.595998 4.017819 5.281628 3.827834 1.345665 12 C 4.088701 3.015325 5.833805 2.422629 1.446345 13 C 4.036804 2.886202 4.882695 1.404117 2.500647 14 C 2.848751 3.008600 5.879158 2.439855 3.848550 15 C 3.715522 3.808567 5.597433 2.963715 5.059358 16 C 1.737195 4.233898 7.161978 2.932580 4.268815 17 C 1.714619 6.346607 9.525981 4.976863 5.927843 18 C 2.543212 6.359081 8.775226 4.071885 5.348034 19 C 8.188818 11.582909 12.241451 7.976195 9.179787 20 C 3.982842 7.642772 9.471576 4.748528 6.060819 21 C 4.699231 8.734596 10.828710 6.071192 7.054609 22 C 6.073790 9.959869 11.624023 6.958104 7.965387 23 C 6.764640 10.225723 11.203590 6.762864 8.012619 24 C 6.297185 9.316308 9.898053 5.606429 7.152781 25 C 4.981854 7.997001 8.961773 4.468570 6.129222 26 C 5.268038 2.374853 3.627100 2.359879 3.018033 27 C 6.424979 3.624343 2.348518 2.650421 3.665984 28 C 7.595435 4.078148 1.344877 4.036066 4.683529 29 C 7.844188 3.617350 2.352990 4.949820 5.155662 30 C 6.931971 2.343692 3.610253 4.800009 4.714672 31 C 5.611597 1.354404 4.068872 3.688157 3.682275 32 H 8.007334 6.918989 6.822204 4.796761 3.125431 33 H 6.776564 3.411453 5.104277 4.321734 2.136015 34 H 4.098935 4.781197 5.739749 0.978005 3.250541 35 H 2.845900 2.293060 6.231635 3.357381 4.114007 36 H 2.448585 7.257549 10.605826 6.040636 6.851357 37 H 4.423414 8.746505 11.360333 6.573844 7.304434 38 H 6.770044 10.822231 12.672839 7.979135 8.813177 39 H 7.122446 9.754980 9.734821 5.794612 7.480873 40 H 4.926437 7.376963 7.951903 3.621656 5.633230 41 H 6.560958 4.513716 2.589530 2.251254 3.783079 42 H 8.877647 4.504696 2.597853 5.994215 6.125099 43 H 7.374422 2.555528 4.510091 5.769581 5.443748 44 H 4.150533 2.316472 6.159689 3.361969 2.072171 45 H 3.497467 3.846186 6.772744 2.721006 2.044631 46 H 4.208442 4.651658 5.471222 2.630919 5.190207 47 H 3.463478 4.388795 6.572836 3.945902 5.962665 48 H 4.611358 3.467375 4.882055 3.365834 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453158 6.446430 0.000000 9 N 9.195194 11.291023 7.632474 0.000000 10 C 1.321805 1.358184 5.750344 9.976945 0.000000 11 C 2.203530 1.322417 5.676937 11.357490 2.087278 12 C 2.435018 3.603346 3.376483 10.049096 3.473956 13 C 3.297853 4.422833 2.970392 10.011491 4.295837 14 C 4.612206 5.903744 2.477551 10.051257 5.733744 15 C 5.743685 6.945886 3.172148 10.364905 6.792779 16 C 4.718311 6.437760 1.305080 8.894083 5.991807 17 C 6.039412 8.044850 2.306741 7.760520 7.355078 18 C 5.253635 7.379255 1.378673 6.862443 6.561247 19 C 8.261956 10.414757 6.486626 1.163221 9.128192 20 C 5.644366 7.883924 2.462906 5.393103 6.870749 21 C 6.556448 8.808021 3.732670 4.832395 7.737562 22 C 7.281685 9.533477 4.877864 3.510317 8.356374 23 C 7.207967 9.424013 5.089849 2.592209 8.192281 24 C 6.386183 8.563524 4.252123 3.510804 7.374295 25 C 5.553105 7.755952 2.871225 4.833461 6.673527 26 C 4.022960 4.382453 4.426895 11.345027 4.658975 27 C 4.396870 4.502871 5.181689 11.508516 4.787266 28 C 5.482434 5.080286 6.531169 12.821388 5.634400 29 C 6.175053 5.529962 7.207920 13.914758 6.305167 30 C 5.915524 5.427872 6.690448 13.789895 6.207733 31 C 4.908453 4.873119 5.365949 12.571724 5.433848 32 H 2.101074 2.151186 6.371502 9.685043 1.081949 33 H 3.232396 2.149346 6.170074 12.300212 3.147146 34 H 3.262997 5.058645 1.906681 8.163002 4.411172 35 H 5.086794 6.131019 3.322074 10.947749 6.144432 36 H 6.909615 8.932978 3.350807 7.717458 8.208694 37 H 6.923329 9.125847 4.073577 5.635902 8.126824 38 H 8.111532 10.342299 5.835945 3.493278 9.153694 39 H 6.646453 8.714784 4.891953 3.494493 7.516563 40 H 5.143461 7.243459 2.525524 5.647320 6.242271 41 H 4.188446 4.577601 4.923452 10.698693 4.595751 42 H 7.122900 6.256780 8.280926 14.915693 7.130776 43 H 6.712487 6.093378 7.452644 14.704490 6.974876 44 H 3.262899 3.954973 4.085796 10.978692 4.118102 45 H 2.525557 4.187328 2.767148 9.223515 3.752840 46 H 5.648038 6.985940 2.990065 9.638151 6.684027 47 H 6.642928 7.932703 3.470418 10.546511 7.753031 48 H 6.086548 6.954889 4.179177 11.326859 6.993619 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393181 1.554156 0.000000 14 C 4.798801 2.543804 1.566102 0.000000 15 C 5.901274 3.918861 2.564192 1.534456 0.000000 16 C 5.454650 2.969536 2.522563 1.504346 2.481244 17 C 7.214639 4.789591 4.817669 3.915578 4.672496 18 C 6.681405 4.387832 4.270035 3.670743 4.346642 19 C 10.395013 8.971963 8.927804 8.919859 9.263330 20 C 7.400796 5.369052 5.282676 4.933505 5.478243 21 C 8.387394 6.411969 6.528239 6.146277 6.769008 22 C 9.269626 7.492058 7.594799 7.344570 7.885152 23 C 9.276109 7.683375 7.628824 7.543310 7.934236 24 C 8.393887 6.839662 6.597717 6.598997 6.872934 25 C 7.415328 5.641189 5.342524 5.237031 5.562498 26 C 3.319373 2.518485 1.525002 2.538028 2.997899 27 C 3.752876 3.588086 2.534632 3.622766 3.664265 28 C 4.416878 4.729877 3.809715 4.770086 4.655178 29 C 4.715336 5.090188 4.354571 5.125928 5.093294 30 C 4.371714 4.400237 3.851725 4.424440 4.633988 31 C 3.675739 3.114045 2.564712 3.127952 3.614828 32 H 3.132262 4.460886 5.220196 6.637871 7.643573 33 H 1.081054 2.858612 3.601919 4.874267 5.925659 34 H 4.415373 2.666160 1.923663 2.470061 3.065416 35 H 4.905735 2.736072 2.168890 1.093359 2.154217 36 H 8.131727 5.747497 5.876960 4.951733 5.671621 37 H 8.626177 6.565079 6.820650 6.312889 7.046711 38 H 10.104693 8.352820 8.556354 8.275268 8.863503 39 H 8.646853 7.296793 6.938817 7.074676 7.214816 40 H 6.869999 5.155151 4.626905 4.613638 4.791273 41 H 4.048341 3.828856 2.726278 3.862659 3.817572 42 H 5.548016 6.138496 5.438463 6.176490 6.056579 43 H 5.012791 5.081097 4.701141 5.099711 5.346361 44 H 2.716865 1.091089 2.189669 2.811067 4.223250 45 H 3.299425 1.091275 2.177360 2.733009 4.179108 46 H 6.091901 4.227436 2.788686 2.170469 1.092470 47 H 6.849755 4.710493 3.514996 2.171235 1.092975 48 H 5.883046 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722654 3.028499 2.502838 3.717684 1.403242 22 C 5.979260 4.406265 3.774371 2.452345 2.424901 23 C 6.327697 5.206790 4.270246 1.428988 2.800894 24 C 5.545499 4.944600 3.764677 2.452393 2.425339 25 C 4.161960 3.764136 2.486920 3.718335 1.402660 26 C 3.865289 6.247891 5.756036 10.290128 6.762856 27 C 4.871986 7.236016 6.550082 10.519083 7.365225 28 C 6.126772 8.529385 7.903097 11.853123 8.744971 29 C 6.579275 8.992577 8.553283 12.906814 9.546381 30 C 5.875480 8.224545 7.967916 12.730617 9.097344 31 C 4.534391 6.862924 6.616155 11.491489 7.769962 32 H 6.778144 7.957507 7.075121 8.929930 7.175029 33 H 5.731469 7.623113 7.225673 11.307615 8.093147 34 H 2.422940 4.172676 3.157570 7.099724 3.771671 35 H 2.119445 4.264706 4.333195 9.802785 5.702969 36 H 3.491694 1.080606 2.216050 6.607640 2.940760 37 H 4.829006 2.741396 2.729876 4.583035 2.163415 38 H 6.866384 5.069095 4.648070 2.675522 3.408055 39 H 6.187483 5.883562 4.634032 2.675961 3.408626 40 H 3.784547 4.035323 2.687870 4.592396 2.152636 41 H 4.887960 7.130612 6.268944 9.752242 6.897213 42 H 7.643353 10.059203 9.629524 13.923767 10.616397 43 H 6.521883 8.787650 8.671981 13.627041 9.876255 44 H 3.379678 5.139499 5.008750 9.885176 6.130645 45 H 2.556777 3.927381 3.540344 8.132693 4.485857 46 H 2.766979 4.796037 4.187494 8.573712 5.083854 47 H 2.690399 4.482062 4.395354 9.435933 5.582070 48 H 3.436364 5.706826 5.403152 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402906 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036292 9.077197 9.030882 7.922134 6.712018 27 C 8.697894 9.605026 9.358669 8.136321 7.052373 28 C 10.081140 10.988232 10.717047 9.472504 8.413202 29 C 10.846614 11.853385 11.708250 10.518004 9.377264 30 C 10.332302 11.439240 11.457125 10.361432 9.131442 31 C 8.978982 10.109933 10.189650 9.146650 7.884813 32 H 7.951021 8.403081 8.135488 7.371853 6.861201 33 H 9.105963 10.073258 10.138285 9.240050 8.181373 34 H 5.102832 5.998511 5.846031 4.729593 3.535322 35 H 6.804436 8.074370 8.403165 7.546256 6.171278 36 H 2.932170 4.252792 5.275725 5.289058 4.292015 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247283 9.039784 8.662336 7.388221 6.405601 42 H 11.923670 12.919333 12.745114 11.534156 10.415418 43 H 11.065185 12.224320 12.324943 11.274792 10.012083 44 H 7.095168 8.253899 8.567174 7.790992 6.554623 45 H 5.426243 6.526817 6.825646 6.107229 4.917437 46 H 6.440595 7.428203 7.307460 6.150584 4.920003 47 H 6.779487 7.936314 8.091870 7.127224 5.814851 48 H 7.831905 8.934948 8.934954 7.822172 6.539958 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626988 5.615453 6.434949 7.196489 7.206215 33 H 3.175237 3.709708 4.123605 4.110871 3.623954 34 H 3.195827 3.611670 4.996595 5.879344 5.635646 35 H 2.766337 4.044084 5.002188 5.059989 4.106899 36 H 7.302174 8.312333 9.600643 10.033419 9.220826 37 H 8.340690 9.143721 10.514354 11.166416 10.527612 38 H 10.055535 10.629037 12.014614 12.850508 12.390253 39 H 8.144220 8.173363 9.454807 10.592475 10.577913 40 H 5.893110 6.116800 7.454618 8.467350 8.313453 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938183 4.996111 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438185 46 H 3.324181 3.653379 4.731824 5.436309 5.219639 47 H 4.007284 4.726371 5.636924 5.956813 5.402238 48 H 2.666386 3.192210 3.926265 4.231989 3.842703 31 32 33 34 35 31 C 0.000000 32 H 6.470722 0.000000 33 H 3.117090 4.163235 0.000000 34 H 4.434913 5.042221 4.992233 0.000000 35 H 2.835497 7.123683 4.774906 3.474303 0.000000 36 H 7.861107 8.762333 8.544115 5.215460 5.207898 37 H 9.150550 8.406446 9.278527 5.631194 6.818207 38 H 11.044703 9.158264 10.911258 7.022004 8.942654 39 H 9.440814 7.425678 9.519053 5.018912 8.084029 40 H 7.126576 6.496611 7.598480 2.751762 5.630504 41 H 3.369662 5.280085 4.272389 3.172679 4.523885 42 H 3.390750 7.977551 4.877947 6.933498 6.066763 43 H 2.136516 7.994243 4.119913 6.556854 4.579257 44 H 2.813415 5.156330 2.673277 3.645022 2.556167 45 H 4.109554 4.603388 3.784972 2.558647 3.023070 46 H 4.246818 7.427320 6.271305 2.645511 3.063039 47 H 4.425964 8.601980 6.839891 3.873592 2.512080 48 H 3.062079 7.887303 5.749809 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312141 0.000000 38 H 4.712151 2.456456 0.000000 39 H 6.302993 4.960223 4.307014 0.000000 40 H 4.764250 4.301341 4.959151 2.472216 0.000000 41 H 8.207642 8.803822 10.085520 7.323660 5.425268 42 H 11.096166 12.249460 13.921841 11.567005 9.485159 43 H 9.734944 11.177548 13.144252 11.543276 9.235487 44 H 6.030379 7.107176 9.061178 8.306107 6.113367 45 H 4.832740 5.528935 7.345105 6.678391 4.606644 46 H 5.806953 6.876186 8.453097 6.377299 4.041511 47 H 5.372171 6.964958 8.864984 7.545922 5.158589 48 H 6.702975 8.111883 9.923964 8.087167 5.702644 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996543 4.538944 0.000000 45 H 4.566485 7.202007 6.089948 1.771773 0.000000 46 H 3.494492 6.390394 6.054169 4.766652 4.410677 47 H 4.896076 6.869820 5.981175 4.904677 4.824805 48 H 3.557381 5.128035 4.538488 4.413758 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609635822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000044 -0.000008 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1398 613. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000078 0.000000699 0.000000412 2 9 0.000000313 0.000001093 0.000000675 3 9 -0.000000470 0.000000331 -0.000000172 4 8 -0.000000051 -0.000000073 -0.000000489 5 7 0.000000597 0.000000011 0.000000111 6 7 0.000001089 -0.000000705 0.000000507 7 7 0.000000826 -0.000000620 0.000000226 8 7 -0.000000354 0.000000104 -0.000000122 9 7 -0.000000484 -0.000002040 -0.000001233 10 6 0.000000862 -0.000000898 0.000000134 11 6 0.000001100 0.000000070 0.000000608 12 6 0.000000537 -0.000000143 0.000000268 13 6 0.000000155 0.000000637 0.000000135 14 6 -0.000000222 0.000000471 0.000000220 15 6 -0.000000626 0.000000847 0.000000043 16 6 0.000000027 0.000000509 -0.000000008 17 6 0.000000018 0.000000414 -0.000000048 18 6 -0.000000152 -0.000000199 0.000000323 19 6 -0.000000143 -0.000001848 -0.000000816 20 6 -0.000000188 -0.000000449 -0.000000264 21 6 -0.000000028 -0.000000581 -0.000000557 22 6 0.000000014 -0.000001053 -0.000000581 23 6 -0.000000508 -0.000001218 -0.000000729 24 6 -0.000000550 -0.000001117 -0.000000926 25 6 -0.000000444 -0.000000759 -0.000000461 26 6 0.000000026 0.000000482 0.000000283 27 6 -0.000000124 0.000000306 -0.000000087 28 6 -0.000000413 0.000000506 0.000000223 29 6 -0.000000054 0.000000904 0.000000274 30 6 0.000000126 0.000001086 0.000000463 31 6 -0.000000040 0.000001009 0.000000513 32 1 0.000001036 -0.000001158 0.000000050 33 1 0.000000965 0.000000179 0.000000680 34 1 -0.000000274 -0.000000246 0.000000178 35 1 -0.000000060 0.000001039 0.000000388 36 1 0.000000121 0.000000274 0.000000169 37 1 0.000000162 -0.000000396 -0.000000099 38 1 0.000000077 -0.000001157 -0.000000480 39 1 -0.000000622 -0.000001396 -0.000000931 40 1 -0.000000547 -0.000000645 -0.000000611 41 1 -0.000000375 0.000000053 -0.000000192 42 1 -0.000000181 0.000001018 0.000000388 43 1 0.000000166 0.000001401 0.000000748 44 1 0.000000652 0.000000518 0.000000500 45 1 0.000000523 0.000000106 0.000000469 46 1 -0.000000835 0.000000566 -0.000000234 47 1 -0.000000848 0.000001040 0.000000005 48 1 -0.000000721 0.000001029 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000075 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= -4.55D-13 DEPred=-2.88D-11 R= 1.58D-02 Trust test= 1.58D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00195 0.00269 0.00305 0.00408 0.00506 Eigenvalues --- 0.00810 0.00945 0.01196 0.01444 0.01627 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02259 0.02268 0.02299 0.02398 Eigenvalues --- 0.02486 0.02513 0.03107 0.04625 0.04641 Eigenvalues --- 0.04885 0.05115 0.05459 0.05536 0.05582 Eigenvalues --- 0.05727 0.06032 0.06659 0.06699 0.07186 Eigenvalues --- 0.07375 0.08486 0.08577 0.09874 0.12602 Eigenvalues --- 0.14893 0.15606 0.15820 0.15906 0.15958 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16020 0.16098 0.16200 0.16874 0.18467 Eigenvalues --- 0.18964 0.19259 0.20744 0.22017 0.22122 Eigenvalues --- 0.22447 0.22974 0.23087 0.23371 0.23885 Eigenvalues --- 0.23983 0.24596 0.24784 0.24871 0.24972 Eigenvalues --- 0.25084 0.25133 0.25814 0.26196 0.26645 Eigenvalues --- 0.27447 0.29432 0.29453 0.29534 0.31151 Eigenvalues --- 0.32521 0.33484 0.34430 0.34476 0.34522 Eigenvalues --- 0.34591 0.34696 0.34805 0.35323 0.35368 Eigenvalues --- 0.35415 0.35440 0.35478 0.35491 0.35631 Eigenvalues --- 0.35698 0.35960 0.36026 0.36356 0.37040 Eigenvalues --- 0.39681 0.40435 0.41083 0.41840 0.42337 Eigenvalues --- 0.42871 0.44324 0.45363 0.45685 0.46545 Eigenvalues --- 0.46772 0.46820 0.47455 0.47534 0.47895 Eigenvalues --- 0.48023 0.48541 0.49042 0.50777 0.51434 Eigenvalues --- 0.52503 0.53768 0.54148 0.56087 0.59227 Eigenvalues --- 0.63657 0.67528 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.12805574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94618314D-03 Quartic linear search produced a step of -0.47355. Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 -0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 -0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 -0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 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-0.00000 0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 -0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 -0.00000 0.00000 0.00000 0.01328 D103 0.00035 0.00000 -0.00000 0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 -0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 -0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D109 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00079 0.00000 -0.00000 0.00000 -0.00000 0.00079 D121 3.13859 0.00000 -0.00000 0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 -0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 -0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.407260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391714 9.344658 -0.041145 4 8 0 1.083763 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125981 10.941472 5.938236 7 7 0 2.680519 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766342 4.199564 11.972102 10 6 0 3.039771 11.828149 5.583329 11 6 0 1.458938 12.232365 4.281675 12 6 0 -0.109652 10.439077 5.114306 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262027 20 6 0 0.123594 6.433526 8.681912 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820000 5.786790 10.912807 23 6 0 2.016300 5.273473 10.389819 24 6 0 2.265877 5.345490 9.012169 25 6 0 1.325436 5.920791 8.171879 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339645 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997567 11.885204 6.083315 33 1 0 0.800421 12.633036 3.523719 34 1 0 0.898003 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733852 7.070065 8.960987 37 1 0 -1.020708 6.776023 10.485694 38 1 0 0.630801 5.739472 11.979769 39 1 0 3.190810 4.948466 8.607673 40 1 0 1.513919 5.969651 7.105315 41 1 0 1.961097 8.671641 2.422041 42 1 0 0.462828 10.805710 -0.986429 43 1 0 -1.565316 11.471707 0.356968 44 1 0 -0.941788 11.087789 4.836459 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490353 6.497011 3.635662 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852691 0.000000 6 N 5.939288 5.185770 6.194629 3.086517 1.350509 7 N 7.633138 5.325283 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349190 12.699403 13.140764 9.010800 10.179477 10 C 7.219427 5.844016 6.182427 4.074442 2.083232 11 C 6.595989 4.017814 5.281637 3.827847 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775228 4.071885 5.348032 19 C 8.188817 11.582906 12.241453 7.976194 9.179787 20 C 3.982842 7.642768 9.471577 4.748527 6.060816 21 C 4.699231 8.734583 10.828703 6.071181 7.054586 22 C 6.073791 9.959857 11.624017 6.958095 7.965367 23 C 6.764639 10.225720 11.203592 6.762863 8.012618 24 C 6.297183 9.316313 9.898064 5.606437 7.152801 25 C 4.981853 7.997007 8.961784 4.468581 6.129243 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714669 31 C 5.611594 1.354404 4.068872 3.688157 3.682272 32 H 8.007338 6.918983 6.822180 4.796761 3.125431 33 H 6.776550 3.411448 5.104302 4.321751 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040635 6.851350 37 H 4.423415 8.746483 11.360319 6.573827 7.304394 38 H 6.770045 10.822214 12.672827 7.979122 8.813145 39 H 7.122444 9.754992 9.734840 5.794628 7.480908 40 H 4.926434 7.376977 7.951924 3.621680 5.633274 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316472 6.159688 3.361969 2.072170 45 H 3.497462 3.846188 6.772743 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195197 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976955 0.000000 11 C 2.203530 1.322417 5.676940 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422835 2.970392 10.011489 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743682 6.945889 3.172147 10.364905 6.792777 16 C 4.718315 6.437761 1.305080 8.894082 5.991810 17 C 6.039414 8.044845 2.306741 7.760520 7.355078 18 C 5.253638 7.379256 1.378673 6.862443 6.561251 19 C 8.261959 10.414766 6.486626 1.163221 9.128201 20 C 5.644368 7.883927 2.462906 5.393103 6.870754 21 C 6.556429 8.807999 3.732667 4.832395 7.737543 22 C 7.281668 9.533460 4.877862 3.510317 8.356359 23 C 7.207970 9.424021 5.089848 2.592210 8.192289 24 C 6.386208 8.563557 4.252124 3.510804 7.374328 25 C 5.553132 7.755985 2.871228 4.833461 6.673561 26 C 4.022950 4.382451 4.426895 11.345026 4.658967 27 C 4.396856 4.502871 5.181690 11.508516 4.787254 28 C 5.482418 5.080284 6.531170 12.821388 5.634385 29 C 6.175039 5.529956 7.207921 13.914758 6.305152 30 C 5.915514 5.427864 6.690447 13.789893 6.207721 31 C 4.908445 4.873114 5.365948 12.571722 5.433839 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262996 5.058654 1.906682 8.163000 4.411176 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909616 8.932972 3.350806 7.717455 8.208695 37 H 6.923293 9.125804 4.073572 5.635903 8.126786 38 H 8.111504 10.342266 5.835941 3.493278 9.153664 39 H 6.646494 8.714839 4.891956 3.494492 7.516616 40 H 5.143511 7.243517 2.525529 5.647320 6.242329 41 H 4.188431 4.577605 4.923455 10.698694 4.595740 42 H 7.122885 6.256773 8.280926 14.915693 7.130760 43 H 6.712479 6.093368 7.452643 14.704488 6.974864 44 H 3.262901 3.954969 4.085791 10.978685 4.118102 45 H 2.525562 4.187328 2.767145 9.223508 3.752844 46 H 5.648034 6.985946 2.990066 9.638150 6.684027 47 H 6.642926 7.932705 3.470418 10.546511 7.753031 48 H 6.086542 6.954891 4.179176 11.326858 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971958 8.927802 8.919859 9.263330 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387370 6.411946 6.528227 6.146273 6.769012 22 C 9.269606 7.492038 7.594789 7.344567 7.885156 23 C 9.276112 7.683369 7.628821 7.543309 7.934236 24 C 8.393913 6.839671 6.597724 6.598998 6.872930 25 C 7.415354 5.641200 5.342533 5.237034 5.562494 26 C 3.319378 2.518484 1.525002 2.538029 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858610 3.601928 4.874269 5.925668 34 H 4.415382 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131716 5.747489 5.876958 4.951734 5.671625 37 H 8.626133 6.565043 6.820631 6.312882 7.046718 38 H 10.104659 8.352793 8.556339 8.275264 8.863509 39 H 8.646897 7.296813 6.938831 7.074679 7.214810 40 H 6.870048 5.155180 4.626925 4.613642 4.791264 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548018 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346361 44 H 2.716859 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519083 7.365225 28 C 6.126773 8.529386 7.903098 11.853124 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769959 32 H 6.778148 7.957512 7.075128 8.929944 7.175038 33 H 5.731467 7.623100 7.225668 11.307617 8.093143 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741401 2.729875 4.583036 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643354 10.059202 9.629524 13.923767 10.616397 43 H 6.521882 8.787646 8.671978 13.627039 9.876253 44 H 3.379672 5.139487 5.008741 9.885170 6.130637 45 H 2.556775 3.927372 3.540336 8.132686 4.485849 46 H 2.766980 4.796042 4.187497 8.573712 5.083856 47 H 2.690400 4.482069 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036281 9.077187 9.030880 7.922141 6.712027 27 C 8.697885 9.605018 9.358669 8.136330 7.052383 28 C 10.081132 10.988224 10.717047 9.472513 8.413212 29 C 10.846605 11.853377 11.708250 10.518012 9.377273 30 C 10.332291 11.439230 11.457123 10.361439 9.131449 31 C 8.978971 10.109923 10.189647 9.146657 7.884820 32 H 7.951006 8.403069 8.135501 7.371892 6.861239 33 H 9.105936 10.073236 10.138286 9.240074 8.181397 34 H 5.102822 5.998503 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932174 4.252795 5.275722 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247275 9.039778 8.662337 7.388231 6.405613 42 H 11.923661 12.919325 12.745114 11.534164 10.415427 43 H 11.065174 12.224310 12.324941 11.274798 10.012090 44 H 7.095144 8.253877 8.567167 7.790999 6.554632 45 H 5.426218 6.526794 6.825638 6.107237 4.917448 46 H 6.440601 7.428208 7.307461 6.150580 4.919998 47 H 6.779497 7.936322 8.091871 7.127217 5.814842 48 H 7.831909 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626977 5.615437 6.434928 7.196469 7.206199 33 H 3.175251 3.709730 4.123627 4.110888 3.623963 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340671 9.143705 10.514338 11.166399 10.527593 38 H 10.055521 10.629024 12.014601 12.850495 12.390238 39 H 8.144235 8.173380 9.454824 10.592491 10.577927 40 H 5.893129 6.116821 7.454638 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996111 4.060388 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042224 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544098 5.215459 5.207898 37 H 9.150530 8.406411 9.278480 5.631178 6.818200 38 H 11.044688 9.158237 10.911222 7.021992 8.942649 39 H 9.440827 7.425737 9.519094 5.018926 8.084033 40 H 7.126593 6.496673 7.598527 2.751786 5.630509 41 H 3.369662 5.280068 4.272413 3.172680 4.523886 42 H 3.390750 7.977529 4.877964 6.933499 6.066762 43 H 2.136516 7.994229 4.119916 6.556854 4.579256 44 H 2.813416 5.156331 2.673268 3.645020 2.556164 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271318 2.645511 3.063039 47 H 4.425965 8.601980 6.839897 3.873592 2.512080 48 H 3.062080 7.887297 5.749820 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312154 0.000000 38 H 4.712156 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803808 10.085508 7.323679 5.425291 42 H 11.096166 12.249443 13.921827 11.567021 9.485177 43 H 9.734941 11.177528 13.144237 11.543290 9.235502 44 H 6.030368 7.107138 9.061148 8.306124 6.113391 45 H 4.832731 5.528896 7.345075 6.678410 4.606672 46 H 5.806958 6.876195 8.453104 6.377291 4.041498 47 H 5.372178 6.964974 8.864997 7.545909 5.158570 48 H 6.702979 8.111888 9.923968 8.087163 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494496 6.390396 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981175 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610242684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3592 3405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000021 0.000000742 0.000000379 2 9 0.000000300 0.000001127 0.000000695 3 9 -0.000000488 0.000000313 -0.000000126 4 8 -0.000000144 -0.000000068 -0.000000125 5 7 0.000000638 -0.000000266 0.000000370 6 7 0.000000815 -0.000000608 0.000000201 7 7 0.000001136 -0.000000630 0.000000492 8 7 -0.000000167 0.000000098 -0.000000138 9 7 -0.000000414 -0.000002073 -0.000001173 10 6 0.000000976 -0.000000685 0.000000063 11 6 0.000001014 -0.000000038 0.000000455 12 6 0.000000499 0.000000181 0.000000379 13 6 0.000000032 0.000000294 0.000000184 14 6 -0.000000204 0.000000663 0.000000186 15 6 -0.000000670 0.000000838 -0.000000000 16 6 -0.000000123 0.000000470 0.000000132 17 6 -0.000000089 0.000000308 0.000000116 18 6 -0.000000190 -0.000000015 -0.000000085 19 6 -0.000000397 -0.000001710 -0.000001019 20 6 -0.000000168 -0.000000488 -0.000000292 21 6 -0.000000033 -0.000000620 -0.000000258 22 6 -0.000000048 -0.000001069 -0.000000530 23 6 -0.000000284 -0.000001317 -0.000000735 24 6 -0.000000448 -0.000001156 -0.000000732 25 6 -0.000000378 -0.000000763 -0.000000590 26 6 -0.000000046 0.000000542 0.000000236 27 6 -0.000000207 0.000000322 -0.000000006 28 6 -0.000000292 0.000000528 0.000000048 29 6 -0.000000141 0.000000893 0.000000344 30 6 0.000000086 0.000001092 0.000000527 31 6 0.000000120 0.000000927 0.000000438 32 1 0.000001021 -0.000001185 0.000000068 33 1 0.000000909 0.000000189 0.000000593 34 1 -0.000000180 -0.000000141 -0.000000158 35 1 -0.000000041 0.000000961 0.000000407 36 1 0.000000050 0.000000309 0.000000145 37 1 0.000000155 -0.000000437 -0.000000118 38 1 0.000000042 -0.000001165 -0.000000506 39 1 -0.000000634 -0.000001352 -0.000000967 40 1 -0.000000533 -0.000000611 -0.000000584 41 1 -0.000000350 0.000000024 -0.000000180 42 1 -0.000000180 0.000001028 0.000000368 43 1 0.000000192 0.000001396 0.000000742 44 1 0.000000656 0.000000478 0.000000581 45 1 0.000000553 0.000000068 0.000000356 46 1 -0.000000825 0.000000541 -0.000000227 47 1 -0.000000820 0.000001061 0.000000008 48 1 -0.000000719 0.000001004 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000017 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= -3.77D-11 DEPred=-2.41D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00193 0.00253 0.00307 0.00402 0.00521 Eigenvalues --- 0.00807 0.00944 0.01201 0.01449 0.01628 Eigenvalues --- 0.01798 0.01923 0.02047 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02399 Eigenvalues --- 0.02486 0.02513 0.03107 0.04626 0.04645 Eigenvalues --- 0.04861 0.05118 0.05469 0.05543 0.05583 Eigenvalues --- 0.05758 0.06024 0.06641 0.06699 0.07185 Eigenvalues --- 0.07375 0.08488 0.08577 0.09884 0.12630 Eigenvalues --- 0.15049 0.15602 0.15826 0.15906 0.15958 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16017 Eigenvalues --- 0.16020 0.16104 0.16203 0.16898 0.18467 Eigenvalues --- 0.18972 0.19266 0.20794 0.22014 0.22113 Eigenvalues --- 0.22430 0.22973 0.23079 0.23381 0.23884 Eigenvalues --- 0.23984 0.24601 0.24786 0.24873 0.24976 Eigenvalues --- 0.25084 0.25134 0.25820 0.26186 0.26670 Eigenvalues --- 0.27462 0.29434 0.29460 0.29555 0.31159 Eigenvalues --- 0.32567 0.33509 0.34430 0.34474 0.34521 Eigenvalues --- 0.34584 0.34697 0.34804 0.35320 0.35361 Eigenvalues --- 0.35415 0.35444 0.35477 0.35492 0.35621 Eigenvalues --- 0.35696 0.35961 0.36041 0.36356 0.37061 Eigenvalues --- 0.39681 0.40434 0.41055 0.41832 0.42340 Eigenvalues --- 0.42874 0.44327 0.45367 0.45748 0.46550 Eigenvalues --- 0.46781 0.46827 0.47494 0.47519 0.47891 Eigenvalues --- 0.48024 0.48597 0.49114 0.50803 0.51404 Eigenvalues --- 0.52467 0.53754 0.54138 0.56120 0.59254 Eigenvalues --- 0.63766 0.67542 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.93548179D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93055713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 -0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 0.00000 0.00000 -0.00000 -0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 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-0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.736325D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979599 6.699425 2 9 0 -1.992927 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041144 4 8 0 1.083762 8.428164 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125982 10.941471 5.938234 7 7 0 2.680518 12.652098 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766343 4.199566 11.972102 10 6 0 3.039772 11.828149 5.583327 11 6 0 1.458936 12.232367 4.281676 12 6 0 -0.109652 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183659 7.277679 8.054404 18 6 0 -0.864066 7.030348 7.772209 19 6 0 2.981162 4.681612 11.262027 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362686 10.063656 22 6 0 0.820002 5.786794 10.912808 23 6 0 2.016300 5.273474 10.389819 24 6 0 2.265876 5.345488 9.012169 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709068 0.659849 29 6 0 0.339647 10.492822 0.044272 30 6 0 -0.778890 10.860406 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997568 11.885203 6.083311 33 1 0 0.800418 12.633038 3.523722 34 1 0 0.898002 7.980131 5.330227 35 1 0 -2.210839 8.979669 4.144135 36 1 0 -2.733854 7.070059 8.960985 37 1 0 -1.020705 6.776030 10.485695 38 1 0 0.630804 5.739479 11.979770 39 1 0 3.190807 4.948460 8.607672 40 1 0 1.513916 5.969644 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471708 0.356969 44 1 0 -0.941788 11.087788 4.836460 45 1 0 -0.251482 10.115237 6.146728 46 1 0 -0.490354 6.497012 3.635661 47 1 0 -2.265420 6.519785 3.637636 48 1 0 -1.371625 7.427559 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638884 4.246577 4.795844 0.000000 5 N 5.447161 3.883777 5.610027 2.852691 0.000000 6 N 5.939292 5.185770 6.194625 3.086517 1.350509 7 N 7.633140 5.325282 5.678063 4.516452 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385318 9 N 9.349190 12.699402 13.140763 9.010799 10.179476 10 C 7.219431 5.844015 6.182424 4.074443 2.083232 11 C 6.595991 4.017813 5.281638 3.827849 1.345665 12 C 4.088697 3.015326 5.833803 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715525 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346603 9.525983 4.976863 5.927840 18 C 2.543212 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241451 7.976193 9.179786 20 C 3.982842 7.642768 9.471577 4.748526 6.060816 21 C 4.699232 8.734581 10.828702 6.071180 7.054583 22 C 6.073791 9.959856 11.624015 6.958094 7.965364 23 C 6.764639 10.225720 11.203591 6.762862 8.012618 24 C 6.297183 9.316314 9.898064 5.606437 7.152802 25 C 4.981852 7.997008 8.961784 4.468581 6.129246 26 C 5.268038 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844188 3.617350 2.352990 4.949820 5.155657 30 C 6.931970 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007341 6.918982 6.822175 4.796761 3.125431 33 H 6.776551 3.411446 5.104306 4.321754 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231636 3.357381 4.114006 36 H 2.448586 7.257546 10.605828 6.040635 6.851353 37 H 4.423415 8.746481 11.360317 6.573825 7.304389 38 H 6.770045 10.822212 12.672825 7.979120 8.813141 39 H 7.122443 9.754993 9.734841 5.794629 7.480911 40 H 4.926433 7.376979 7.951925 3.621683 5.633279 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150524 2.316473 6.159688 3.361969 2.072170 45 H 3.497465 3.846189 6.772742 2.721006 2.044631 46 H 4.208445 4.651657 5.471226 2.630916 5.190208 47 H 3.463482 4.388795 6.572841 3.945900 5.962666 48 H 4.611360 3.467374 4.882060 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446436 0.000000 9 N 9.195196 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976955 0.000000 11 C 2.203530 1.322417 5.676940 11.357494 2.087278 12 C 2.435019 3.603345 3.376479 10.049089 3.473956 13 C 3.297848 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733744 15 C 5.743682 6.945889 3.172148 10.364905 6.792777 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039417 8.044848 2.306741 7.760519 7.355082 18 C 5.253640 7.379257 1.378673 6.862442 6.561253 19 C 8.261958 10.414766 6.486626 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393102 6.870756 21 C 6.556427 8.807997 3.732667 4.832395 7.737542 22 C 7.281666 9.533458 4.877861 3.510317 8.356357 23 C 7.207970 9.424021 5.089848 2.592210 8.192290 24 C 6.386210 8.563560 4.252124 3.510804 7.374332 25 C 5.553135 7.755989 2.871228 4.833460 6.673565 26 C 4.022949 4.382451 4.426895 11.345025 4.658965 27 C 4.396853 4.502871 5.181690 11.508515 4.787252 28 C 5.482415 5.080283 6.531169 12.821387 5.634382 29 C 6.175036 5.529954 7.207921 13.914756 6.305149 30 C 5.915512 5.427862 6.690447 13.789892 6.207718 31 C 4.908444 4.873112 5.365948 12.571721 5.433838 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262996 5.058655 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322073 10.947747 6.144430 36 H 6.909621 8.932975 3.350806 7.717455 8.208699 37 H 6.923290 9.125799 4.073571 5.635903 8.126782 38 H 8.111500 10.342262 5.835941 3.493278 9.153661 39 H 6.646498 8.714844 4.891956 3.494492 7.516621 40 H 5.143517 7.243524 2.525531 5.647320 6.242335 41 H 4.188428 4.577605 4.923454 10.698692 4.595738 42 H 7.122883 6.256771 8.280926 14.915692 7.130757 43 H 6.712477 6.093366 7.452642 14.704487 6.974861 44 H 3.262902 3.954969 4.085789 10.978684 4.118102 45 H 2.525563 4.187328 2.767145 9.223506 3.752844 46 H 5.648033 6.985946 2.990066 9.638151 6.684026 47 H 6.642926 7.932706 3.470419 10.546512 7.753031 48 H 6.086541 6.954891 4.179177 11.326859 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214632 4.789584 4.817667 3.915578 4.672499 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971956 8.927801 8.919858 9.263331 20 C 7.400795 5.369045 5.282674 4.933505 5.478244 21 C 8.387367 6.411943 6.528225 6.146273 6.769013 22 C 9.269603 7.492036 7.594787 7.344567 7.885157 23 C 9.276112 7.683368 7.628821 7.543309 7.934236 24 C 8.393915 6.839672 6.597724 6.598998 6.872931 25 C 7.415358 5.641201 5.342534 5.237034 5.562494 26 C 3.319379 2.518484 1.525002 2.538029 2.997900 27 C 3.752886 3.588085 2.534632 3.622768 3.664268 28 C 4.416885 4.729875 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220192 6.637871 7.643570 33 H 1.081054 2.858610 3.601929 4.874270 5.925669 34 H 4.415384 2.666159 1.923663 2.470062 3.065416 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131718 5.747491 5.876958 4.951734 5.671624 37 H 8.626128 6.565039 6.820628 6.312881 7.046718 38 H 10.104655 8.352789 8.556337 8.275263 8.863510 39 H 8.646902 7.296814 6.938832 7.074680 7.214811 40 H 6.870054 5.155183 4.626927 4.613643 4.791264 41 H 4.048355 3.828854 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346361 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177361 2.733010 4.179109 46 H 6.091910 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529386 7.903097 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778150 7.957516 7.075130 8.929944 7.175039 33 H 5.731467 7.623101 7.225668 11.307617 8.093143 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752242 6.897213 42 H 7.643354 10.059203 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008740 9.885168 6.130636 45 H 2.556776 3.927374 3.540336 8.132684 4.485848 46 H 2.766980 4.796041 4.187497 8.573713 5.083857 47 H 2.690400 4.482068 4.395357 9.435934 5.582073 48 H 3.436364 5.706829 5.403154 10.241450 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036279 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439228 11.457122 10.361439 9.131450 31 C 8.978969 10.109921 10.189647 9.146657 7.884821 32 H 7.951005 8.403068 8.135502 7.371895 6.861243 33 H 9.105933 10.073233 10.138285 9.240076 8.181400 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804431 8.074366 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275722 5.289051 4.292008 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662336 7.388231 6.405613 42 H 11.923660 12.919323 12.745113 11.534165 10.415428 43 H 11.065172 12.224308 12.324940 11.274799 10.012091 44 H 7.095141 8.253874 8.567165 7.790999 6.554633 45 H 5.426215 6.526792 6.825637 6.107237 4.917449 46 H 6.440602 7.428210 7.307462 6.150580 4.919998 47 H 6.779499 7.936324 8.091872 7.127217 5.814842 48 H 7.831909 8.934951 8.934955 7.822169 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626975 5.615433 6.434924 7.196465 7.206196 33 H 3.175253 3.709733 4.123631 4.110890 3.623963 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033418 9.220825 37 H 8.340668 9.143703 10.514335 11.166396 10.527590 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144236 8.173381 9.454825 10.592492 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996111 4.060388 45 H 3.463059 4.490892 5.717373 6.142636 5.438186 46 H 3.324181 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666387 3.192214 3.926269 4.231992 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042224 4.992247 0.000000 35 H 2.835496 7.123682 4.774901 3.474304 0.000000 36 H 7.861105 8.762343 8.544100 5.215459 5.207899 37 H 9.150528 8.406408 9.278475 5.631176 6.818199 38 H 11.044686 9.158234 10.911218 7.021990 8.942648 39 H 9.440828 7.425743 9.519099 5.018927 8.084033 40 H 7.126595 6.496680 7.598533 2.751789 5.630510 41 H 3.369662 5.280065 4.272417 3.172680 4.523886 42 H 3.390750 7.977524 4.877965 6.933499 6.066762 43 H 2.136516 7.994226 4.119916 6.556854 4.579256 44 H 2.813416 5.156331 2.673267 3.645019 2.556163 45 H 4.109555 4.603394 3.784967 2.558645 3.023073 46 H 4.246819 7.427317 6.271319 2.645511 3.063039 47 H 4.425965 8.601979 6.839897 3.873592 2.512081 48 H 3.062080 7.887296 5.749821 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803805 10.085506 7.323680 5.425293 42 H 11.096167 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177526 13.144235 11.543291 9.235504 44 H 6.030369 7.107133 9.061145 8.306126 6.113393 45 H 4.832734 5.528891 7.345071 6.678411 4.606675 46 H 5.806957 6.876196 8.453106 6.377291 4.041498 47 H 5.372177 6.964976 8.864999 7.545909 5.158569 48 H 6.702978 8.111888 9.923969 8.087163 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981175 4.904674 4.824806 48 H 3.557385 5.128038 4.538488 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610062324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000005 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2985 2763. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 2 cycles NFock= 2 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 -0.000000016 0.000000768 0.000000358 2 9 0.000000308 0.000001122 0.000000698 3 9 -0.000000480 0.000000312 -0.000000129 4 8 -0.000000158 -0.000000052 -0.000000091 5 7 0.000000709 -0.000000241 0.000000402 6 7 0.000000763 -0.000000592 0.000000160 7 7 0.000001141 -0.000000604 0.000000482 8 7 -0.000000250 0.000000081 -0.000000131 9 7 -0.000000467 -0.000002045 -0.000001218 10 6 0.000000957 -0.000000721 0.000000113 11 6 0.000000961 -0.000000086 0.000000416 12 6 0.000000521 0.000000198 0.000000380 13 6 0.000000015 0.000000294 0.000000167 14 6 -0.000000196 0.000000690 0.000000193 15 6 -0.000000669 0.000000827 -0.000000007 16 6 -0.000000036 0.000000410 0.000000202 17 6 -0.000000053 0.000000305 0.000000143 18 6 -0.000000147 0.000000007 -0.000000190 19 6 -0.000000186 -0.000001836 -0.000000829 20 6 -0.000000173 -0.000000485 -0.000000292 21 6 -0.000000042 -0.000000638 -0.000000258 22 6 -0.000000141 -0.000001023 -0.000000507 23 6 -0.000000365 -0.000001268 -0.000000815 24 6 -0.000000455 -0.000001143 -0.000000835 25 6 -0.000000377 -0.000000737 -0.000000599 26 6 -0.000000077 0.000000552 0.000000241 27 6 -0.000000213 0.000000320 0.000000011 28 6 -0.000000281 0.000000525 0.000000035 29 6 -0.000000161 0.000000903 0.000000344 30 6 0.000000082 0.000001087 0.000000539 31 6 0.000000144 0.000000914 0.000000433 32 1 0.000001050 -0.000001179 0.000000086 33 1 0.000000911 0.000000192 0.000000591 34 1 -0.000000171 -0.000000142 -0.000000177 35 1 -0.000000041 0.000000957 0.000000405 36 1 0.000000038 0.000000319 0.000000168 37 1 0.000000147 -0.000000439 -0.000000118 38 1 0.000000046 -0.000001173 -0.000000488 39 1 -0.000000616 -0.000001358 -0.000000967 40 1 -0.000000534 -0.000000610 -0.000000570 41 1 -0.000000348 0.000000025 -0.000000183 42 1 -0.000000178 0.000001029 0.000000365 43 1 0.000000195 0.000001394 0.000000741 44 1 0.000000662 0.000000480 0.000000584 45 1 0.000000555 0.000000056 0.000000334 46 1 -0.000000833 0.000000543 -0.000000229 47 1 -0.000000822 0.000001060 0.000000008 48 1 -0.000000719 0.000001003 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000616 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 0.000000020 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 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00192 0.00251 0.00307 0.00402 0.00521 Eigenvalues --- 0.00804 0.00946 0.01201 0.01448 0.01629 Eigenvalues --- 0.01798 0.01923 0.02045 0.02069 0.02077 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02187 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02399 Eigenvalues --- 0.02487 0.02513 0.03108 0.04627 0.04645 Eigenvalues --- 0.04863 0.05116 0.05469 0.05543 0.05583 Eigenvalues --- 0.05741 0.06021 0.06637 0.06699 0.07185 Eigenvalues --- 0.07377 0.08488 0.08577 0.09885 0.12634 Eigenvalues --- 0.15055 0.15605 0.15827 0.15900 0.15958 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18466 Eigenvalues --- 0.18972 0.19268 0.20794 0.22015 0.22120 Eigenvalues --- 0.22437 0.22973 0.23080 0.23375 0.23883 Eigenvalues --- 0.23984 0.24593 0.24788 0.24869 0.24976 Eigenvalues --- 0.25083 0.25132 0.25819 0.26183 0.26666 Eigenvalues --- 0.27464 0.29434 0.29459 0.29557 0.31159 Eigenvalues --- 0.32566 0.33515 0.34433 0.34475 0.34522 Eigenvalues --- 0.34584 0.34697 0.34803 0.35319 0.35358 Eigenvalues --- 0.35415 0.35445 0.35478 0.35492 0.35617 Eigenvalues --- 0.35695 0.35961 0.36045 0.36356 0.37057 Eigenvalues --- 0.39682 0.40441 0.41114 0.41838 0.42337 Eigenvalues --- 0.42862 0.44325 0.45370 0.45705 0.46548 Eigenvalues --- 0.46779 0.46828 0.47503 0.47510 0.47886 Eigenvalues --- 0.48022 0.48601 0.49120 0.50808 0.51390 Eigenvalues --- 0.52465 0.53752 0.54136 0.56120 0.59256 Eigenvalues --- 0.63813 0.67532 1.26123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.38646678D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92037822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 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 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.094398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979608 6.699429 2 9 0 -1.992930 10.817315 2.789996 3 9 0 2.391716 9.344656 -0.041144 4 8 0 1.083762 8.428168 4.480961 5 7 0 1.110817 11.214836 5.090537 6 7 0 2.125975 10.941477 5.938242 7 7 0 2.680522 12.652095 4.565140 8 7 0 -0.489388 7.380090 6.492351 9 7 0 3.766343 4.199556 11.972097 10 6 0 3.039768 11.828151 5.583335 11 6 0 1.458942 12.232364 4.281672 12 6 0 -0.109655 10.439081 5.114304 13 6 0 -0.053143 9.196327 4.182762 14 6 0 -1.352564 8.344650 4.379816 15 6 0 -1.369935 7.119552 3.456027 16 6 0 -1.475390 7.895778 5.810369 17 6 0 -2.183657 7.277687 8.054408 18 6 0 -0.864064 7.030352 7.772210 19 6 0 2.981162 4.681605 11.262024 20 6 0 0.123594 6.433527 8.681912 21 6 0 -0.110614 6.362678 10.063655 22 6 0 0.820000 5.786784 10.912806 23 6 0 2.016300 5.273470 10.389816 24 6 0 2.265879 5.345492 9.012167 25 6 0 1.325438 5.920794 8.171878 26 6 0 0.072053 9.645870 2.730911 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709065 0.659848 29 6 0 0.339645 10.492816 0.044269 30 6 0 -0.778892 10.860401 0.785714 31 6 0 -0.891561 10.436086 2.100022 32 1 0 3.997561 11.885207 6.083326 33 1 0 0.800428 12.633032 3.523712 34 1 0 0.898002 7.980135 5.330228 35 1 0 -2.210840 8.979670 4.144135 36 1 0 -2.733850 7.070071 8.960990 37 1 0 -1.020708 6.776017 10.485695 38 1 0 0.630800 5.739462 11.979768 39 1 0 3.190812 4.948470 8.607670 40 1 0 1.513922 5.969658 7.105315 41 1 0 1.961098 8.671642 2.422043 42 1 0 0.462828 10.805704 -0.986431 43 1 0 -1.565317 11.471701 0.356963 44 1 0 -0.941789 11.087793 4.836453 45 1 0 -0.251488 10.115243 6.146725 46 1 0 -0.490353 6.497012 3.635665 47 1 0 -2.265419 6.519786 3.637640 48 1 0 -1.371625 7.427558 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447155 3.883781 5.610028 2.852689 0.000000 6 N 5.939282 5.185773 6.194635 3.086518 1.350509 7 N 7.633135 5.325289 5.678064 4.516446 2.192197 8 N 2.556046 5.270919 7.405865 2.760246 4.385319 9 N 9.349190 12.699406 13.140761 9.010800 10.179482 10 C 7.219421 5.844021 6.182434 4.074441 2.083232 11 C 6.595988 4.017820 5.281634 3.827843 1.345665 12 C 4.088693 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848550 15 C 3.715527 3.808565 5.597437 2.963714 5.059359 16 C 1.737195 4.233896 7.161980 2.932579 4.268814 17 C 1.714619 6.346603 9.525982 4.976861 5.927836 18 C 2.543212 6.359079 8.775227 4.071884 5.348031 19 C 8.188818 11.582909 12.241450 7.976194 9.179791 20 C 3.982842 7.642771 9.471576 4.748526 6.060818 21 C 4.699232 8.734587 10.828703 6.071182 7.054590 22 C 6.073791 9.959862 11.624016 6.958096 7.965372 23 C 6.764640 10.225723 11.203590 6.762863 8.012621 24 C 6.297183 9.316314 9.898060 5.606436 7.152801 25 C 4.981853 7.997007 8.961780 4.468579 6.129242 26 C 5.268037 2.374853 3.627100 2.359879 3.018032 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595436 4.078148 1.344877 4.036066 4.683527 29 C 7.844188 3.617350 2.352990 4.949820 5.155660 30 C 6.931970 2.343692 3.610253 4.800010 4.714671 31 C 5.611595 1.354404 4.068872 3.688157 3.682275 32 H 8.007330 6.918988 6.822189 4.796761 3.125431 33 H 6.776552 3.411453 5.104293 4.321745 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250544 35 H 2.845900 2.293058 6.231636 3.357381 4.114007 36 H 2.448586 7.257546 10.605828 6.040633 6.851347 37 H 4.423415 8.746490 11.360320 6.573829 7.304400 38 H 6.770045 10.822220 12.672827 7.979123 8.813152 39 H 7.122444 9.754991 9.734834 5.794626 7.480907 40 H 4.926434 7.376975 7.951918 3.621677 5.633269 41 H 6.560959 4.513716 2.589530 2.251254 3.783077 42 H 8.877647 4.504696 2.597853 5.994216 6.125097 43 H 7.374420 2.555528 4.510091 5.769582 5.443748 44 H 4.150524 2.316472 6.159686 3.361969 2.072170 45 H 3.497458 3.846187 6.772743 2.721008 2.044631 46 H 4.208448 4.651656 5.471226 2.630917 5.190208 47 H 3.463486 4.388793 6.572841 3.945901 5.962666 48 H 4.611362 3.467373 4.882060 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453160 6.446434 0.000000 9 N 9.195201 11.291033 7.632474 0.000000 10 C 1.321805 1.358184 5.750348 9.976956 0.000000 11 C 2.203530 1.322417 5.676940 11.357497 2.087278 12 C 2.435019 3.603345 3.376483 10.049097 3.473956 13 C 3.297850 4.422835 2.970392 10.011491 4.295836 14 C 4.612205 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945889 3.172146 10.364902 6.792778 16 C 4.718312 6.437760 1.305080 8.894082 5.991807 17 C 6.039407 8.044842 2.306741 7.760520 7.355072 18 C 5.253634 7.379254 1.378673 6.862443 6.561247 19 C 8.261961 10.414766 6.486626 1.163221 9.128202 20 C 5.644366 7.883926 2.462906 5.393103 6.870751 21 C 6.556430 8.808001 3.732668 4.832395 7.737543 22 C 7.281670 9.533462 4.877862 3.510317 8.356359 23 C 7.207971 9.424020 5.089848 2.592210 8.192289 24 C 6.386207 8.563552 4.252124 3.510804 7.374325 25 C 5.553129 7.755980 2.871227 4.833461 6.673556 26 C 4.022955 4.382453 4.426895 11.345026 4.658971 27 C 4.396861 4.502872 5.181689 11.508515 4.787259 28 C 5.482424 5.080286 6.531169 12.821386 5.634391 29 C 6.175045 5.529961 7.207921 13.914757 6.305160 30 C 5.915520 5.427871 6.690447 13.789894 6.207728 31 C 4.908449 4.873119 5.365949 12.571723 5.433845 32 H 2.101074 2.151185 6.371506 9.685056 1.081949 33 H 3.232397 2.149346 6.170077 12.300219 3.147146 34 H 3.262996 5.058651 1.906681 8.163001 4.411174 35 H 5.086794 6.131017 3.322074 10.947748 6.144431 36 H 6.909609 8.932968 3.350806 7.717456 8.208688 37 H 6.923295 9.125808 4.073573 5.635903 8.126787 38 H 8.111507 10.342271 5.835942 3.493278 9.153667 39 H 6.646493 8.714832 4.891955 3.494492 7.516611 40 H 5.143506 7.243508 2.525528 5.647320 6.242321 41 H 4.188436 4.577603 4.923454 10.698692 4.595743 42 H 7.122892 6.256778 8.280926 14.915692 7.130768 43 H 6.712484 6.093376 7.452643 14.704490 6.974871 44 H 3.262901 3.954970 4.085796 10.978694 4.118101 45 H 2.525561 4.187328 2.767149 9.223517 3.752843 46 H 5.648035 6.985944 2.990064 9.638146 6.684027 47 H 6.642926 7.932705 3.470416 10.546507 7.753031 48 H 6.086544 6.954892 4.179175 11.326855 6.993618 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214630 4.789583 4.817666 3.915578 4.672500 18 C 6.681403 4.387828 4.270033 3.670743 4.346643 19 C 10.395020 8.971964 8.927804 8.919859 9.263327 20 C 7.400796 5.369050 5.282675 4.933505 5.478242 21 C 8.387374 6.411953 6.528229 6.146274 6.769010 22 C 9.269611 7.492046 7.594792 7.344568 7.885153 23 C 9.276114 7.683375 7.628823 7.543309 7.934233 24 C 8.393911 6.839674 6.597724 6.598997 6.872927 25 C 7.415351 5.641202 5.342532 5.237033 5.562491 26 C 3.319378 2.518484 1.525002 2.538029 2.997900 27 C 3.752882 3.588085 2.534632 3.622768 3.664268 28 C 4.416883 4.729875 3.809715 4.770087 4.655181 29 C 4.715340 5.090188 4.354571 5.125929 5.093296 30 C 4.371717 4.400237 3.851725 4.424440 4.633989 31 C 3.675741 3.114046 2.564712 3.127952 3.614828 32 H 3.132262 4.460886 5.220194 6.637871 7.643572 33 H 1.081054 2.858611 3.601926 4.874270 5.925666 34 H 4.415379 2.666160 1.923663 2.470061 3.065416 35 H 4.905735 2.736072 2.168891 1.093359 2.154217 36 H 8.131715 5.747489 5.876957 4.951734 5.671626 37 H 8.626140 6.565051 6.820634 6.312884 7.046716 38 H 10.104666 8.352801 8.556343 8.275265 8.863507 39 H 8.646893 7.296814 6.938830 7.074678 7.214807 40 H 6.870042 5.155179 4.626922 4.613640 4.791262 41 H 4.048348 3.828855 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056581 43 H 5.012792 5.081097 4.701141 5.099711 5.346360 44 H 2.716861 1.091089 2.189668 2.811065 4.223248 45 H 3.299423 1.091275 2.177361 2.733009 4.179108 46 H 6.091907 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722653 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270246 1.428989 2.800894 24 C 5.545499 4.944598 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290128 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875480 8.224543 7.967915 12.730617 9.097343 31 C 4.534390 6.862922 6.616154 11.491488 7.769961 32 H 6.778144 7.957503 7.075122 8.929942 7.175032 33 H 5.731468 7.623102 7.225669 11.307620 8.093145 34 H 2.422940 4.172673 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802785 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829003 2.741401 2.729876 4.583036 2.163414 38 H 6.866383 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784548 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627040 9.876254 44 H 3.379675 5.139491 5.008746 9.885178 6.130643 45 H 2.556775 3.927372 3.540339 8.132695 4.485855 46 H 2.766980 4.796042 4.187495 8.573708 5.083853 47 H 2.690400 4.482069 4.395356 9.435929 5.582070 48 H 3.436364 5.706829 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036283 9.077189 9.030881 7.922140 6.712025 27 C 8.697886 9.605019 9.358668 8.136327 7.052381 28 C 10.081132 10.988224 10.717046 9.472510 8.413209 29 C 10.846607 11.853378 11.708249 10.518009 9.377270 30 C 10.332294 11.439232 11.457124 10.361438 9.131448 31 C 8.978974 10.109926 10.189649 9.146656 7.884819 32 H 7.951003 8.403067 8.135498 7.371886 6.861233 33 H 9.105943 10.073242 10.138288 9.240072 8.181395 34 H 5.102823 5.998503 5.846029 4.729599 3.535330 35 H 6.804433 8.074368 8.403164 7.546257 6.171280 36 H 2.932173 4.252795 5.275723 5.289053 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247275 9.039777 8.662335 7.388228 6.405610 42 H 11.923663 12.919326 12.745113 11.534162 10.415425 43 H 11.065177 12.224313 12.324942 11.274797 10.012089 44 H 7.095153 8.253887 8.567175 7.791004 6.554636 45 H 5.426226 6.526804 6.825647 6.107243 4.917452 46 H 6.440598 7.428205 7.307457 6.150576 4.919995 47 H 6.779494 7.936318 8.091867 7.127214 5.814840 48 H 7.831907 8.934948 8.934951 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626982 5.615443 6.434937 7.196479 7.206207 33 H 3.175248 3.709723 4.123620 4.110883 3.623963 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044085 5.002189 5.059989 4.106899 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340674 9.143707 10.514340 11.166402 10.527597 38 H 10.055524 10.629025 12.014602 12.850497 12.390242 39 H 8.144233 8.173376 9.454820 10.592487 10.577924 40 H 5.893125 6.116817 7.454633 8.467364 8.313466 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745965 3.997351 4.938181 4.996109 4.060386 45 H 3.463058 4.490893 5.717374 6.142636 5.438185 46 H 3.324181 3.653382 4.731827 5.436310 5.219639 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666387 3.192214 3.926269 4.231992 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470717 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434914 5.042223 4.992241 0.000000 35 H 2.835496 7.123683 4.774905 3.474303 0.000000 36 H 7.861104 8.762328 8.544101 5.215458 5.207898 37 H 9.150535 8.406409 9.278490 5.631180 6.818202 38 H 11.044692 9.158236 10.911231 7.021993 8.942651 39 H 9.440825 7.425731 9.519090 5.018924 8.084032 40 H 7.126590 6.496664 7.598520 2.751783 5.630507 41 H 3.369662 5.280074 4.272404 3.172680 4.523886 42 H 3.390750 7.977539 4.877960 6.933499 6.066763 43 H 2.136516 7.994237 4.119919 6.556854 4.579256 44 H 2.813414 5.156330 2.673271 3.645021 2.556165 45 H 4.109554 4.603392 3.784969 2.558648 3.023070 46 H 4.246818 7.427318 6.271314 2.645510 3.063039 47 H 4.425964 8.601979 6.839896 3.873591 2.512080 48 H 3.062079 7.887300 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312152 0.000000 38 H 4.712155 2.456457 0.000000 39 H 6.302988 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803809 10.085508 7.323674 5.425286 42 H 11.096166 12.249447 13.921830 11.567017 9.485173 43 H 9.734942 11.177533 13.144241 11.543287 9.235499 44 H 6.030371 7.107149 9.061160 8.306128 6.113391 45 H 4.832730 5.528905 7.345085 6.678415 4.606673 46 H 5.806958 6.876193 8.453101 6.377287 4.041496 47 H 5.372179 6.964971 8.864992 7.545906 5.158569 48 H 6.702979 8.111887 9.923966 8.087159 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996541 4.538943 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494496 6.390395 6.054169 4.766650 4.410677 47 H 4.896081 6.869822 5.981174 4.904676 4.824805 48 H 3.557386 5.128038 4.538487 4.413756 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609425224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2529 514. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000016 0.000000739 0.000000330 2 9 0.000000329 0.000001118 0.000000671 3 9 -0.000000480 0.000000313 -0.000000140 4 8 -0.000000163 -0.000000036 -0.000000174 5 7 0.000000768 -0.000000018 0.000000220 6 7 0.000000808 -0.000000677 0.000000249 7 7 0.000000936 -0.000000510 0.000000261 8 7 -0.000000129 0.000000037 0.000000013 9 7 -0.000000320 -0.000002129 -0.000001089 10 6 0.000001006 -0.000000872 0.000000244 11 6 0.000000895 -0.000000117 0.000000497 12 6 0.000000506 0.000000151 0.000000351 13 6 0.000000075 0.000000359 0.000000162 14 6 -0.000000188 0.000000633 0.000000187 15 6 -0.000000678 0.000000835 -0.000000003 16 6 -0.000000290 0.000000558 0.000000013 17 6 0.000000052 0.000000312 0.000000037 18 6 -0.000000114 -0.000000117 0.000000122 19 6 -0.000000571 -0.000001603 -0.000001179 20 6 -0.000000205 -0.000000451 -0.000000348 21 6 -0.000000003 -0.000000621 -0.000000405 22 6 0.000000003 -0.000001069 -0.000000531 23 6 -0.000000256 -0.000001337 -0.000000691 24 6 -0.000000481 -0.000001164 -0.000000733 25 6 -0.000000453 -0.000000740 -0.000000492 26 6 0.000000032 0.000000504 0.000000199 27 6 -0.000000243 0.000000335 0.000000004 28 6 -0.000000302 0.000000503 0.000000129 29 6 -0.000000087 0.000000886 0.000000300 30 6 0.000000055 0.000001117 0.000000521 31 6 0.000000070 0.000000914 0.000000529 32 1 0.000001089 -0.000001173 0.000000082 33 1 0.000000994 0.000000157 0.000000693 34 1 -0.000000185 -0.000000162 -0.000000124 35 1 -0.000000035 0.000000969 0.000000414 36 1 0.000000044 0.000000304 0.000000159 37 1 0.000000155 -0.000000427 -0.000000104 38 1 0.000000046 -0.000001152 -0.000000513 39 1 -0.000000647 -0.000001356 -0.000000962 40 1 -0.000000526 -0.000000631 -0.000000589 41 1 -0.000000374 0.000000039 -0.000000195 42 1 -0.000000180 0.000001034 0.000000357 43 1 0.000000179 0.000001408 0.000000735 44 1 0.000000665 0.000000460 0.000000600 45 1 0.000000549 0.000000073 0.000000365 46 1 -0.000000820 0.000000542 -0.000000226 47 1 -0.000000823 0.000001056 0.000000007 48 1 -0.000000719 0.000001006 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000034 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= 5.46D-12 DEPred=-1.09D-12 R=-4.99D+00 Trust test=-4.99D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.49310184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.054022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979596 6.699423 2 9 0 -1.992926 10.817316 2.790002 3 9 0 2.391720 9.344666 -0.041141 4 8 0 1.083764 8.428161 4.480959 5 7 0 1.110815 11.214835 5.090537 6 7 0 2.125986 10.941469 5.938225 7 7 0 2.680504 12.652110 4.565140 8 7 0 -0.489388 7.380084 6.492349 9 7 0 3.766340 4.199564 11.972104 10 6 0 3.039769 11.828154 5.583319 11 6 0 1.458923 12.232376 4.281683 12 6 0 -0.109652 10.439073 5.114309 13 6 0 -0.053141 9.196323 4.182762 14 6 0 -1.352562 8.344645 4.379812 15 6 0 -1.369931 7.119549 3.456021 16 6 0 -1.475390 7.895770 5.810365 17 6 0 -2.183659 7.277678 8.054402 18 6 0 -0.864065 7.030346 7.772207 19 6 0 2.981159 4.681610 11.262029 20 6 0 0.123593 6.433524 8.681911 21 6 0 -0.110604 6.362706 10.063657 22 6 0 0.820010 5.786814 10.912811 23 6 0 2.016298 5.273473 10.389819 24 6 0 2.265865 5.345465 9.012167 25 6 0 1.325424 5.920765 8.171875 26 6 0 0.072056 9.645870 2.730914 27 6 0 1.188583 9.284524 1.974890 28 6 0 1.303367 9.709073 0.659851 29 6 0 0.339650 10.492827 0.044275 30 6 0 -0.778888 10.860408 0.785720 31 6 0 -0.891558 10.436088 2.100027 32 1 0 3.997569 11.885208 6.083297 33 1 0 0.800397 12.633051 3.523738 34 1 0 0.898004 7.980127 5.330226 35 1 0 -2.210838 8.979665 4.144132 36 1 0 -2.733853 7.070058 8.960984 37 1 0 -1.020688 6.776068 10.485697 38 1 0 0.630820 5.739516 11.979775 39 1 0 3.190788 4.948421 8.607669 40 1 0 1.513899 5.969606 7.105310 41 1 0 1.961101 8.671643 2.422042 42 1 0 0.462833 10.805718 -0.986425 43 1 0 -1.565312 11.471711 0.356972 44 1 0 -0.941791 11.087781 4.836465 45 1 0 -0.251479 10.115230 6.146730 46 1 0 -0.490349 6.497009 3.635660 47 1 0 -2.265415 6.519781 3.637631 48 1 0 -1.371619 7.427557 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638884 4.246577 4.795844 0.000000 5 N 5.447159 3.883773 5.610024 2.852695 0.000000 6 N 5.939296 5.185765 6.194612 3.086514 1.350509 7 N 7.633138 5.325274 5.678064 4.516460 2.192197 8 N 2.556047 5.270916 7.405866 2.760246 4.385321 9 N 9.349189 12.699401 13.140765 9.010799 10.179479 10 C 7.219433 5.844009 6.182413 4.074445 2.083232 11 C 6.595985 4.017806 5.281646 3.827859 1.345665 12 C 4.088693 3.015327 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715527 3.808567 5.597438 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346600 9.525983 4.976862 5.927838 18 C 2.543212 6.359075 8.775228 4.071884 5.348033 19 C 8.188816 11.582903 12.241453 7.976193 9.179788 20 C 3.982842 7.642766 9.471578 4.748526 6.060817 21 C 4.699232 8.734572 10.828697 6.071173 7.054569 22 C 6.073791 9.959848 11.624011 6.958088 7.965352 23 C 6.764639 10.225718 11.203593 6.762862 8.012620 24 C 6.297182 9.316318 9.898072 5.606444 7.152819 25 C 4.981851 7.997013 8.961792 4.468590 6.129264 26 C 5.268037 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595436 4.078148 1.344878 4.036066 4.683522 29 C 7.844187 3.617350 2.352990 4.949820 5.155653 30 C 6.931968 2.343692 3.610253 4.800009 4.714663 31 C 5.611594 1.354404 4.068872 3.688157 3.682268 32 H 8.007346 6.918975 6.822158 4.796761 3.125431 33 H 6.776542 3.411439 5.104326 4.321767 2.136015 34 H 4.098937 4.781198 5.739751 0.978006 3.250549 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257543 10.605829 6.040634 6.851351 37 H 4.423416 8.746466 11.360306 6.573812 7.304362 38 H 6.770046 10.822201 12.672817 7.979111 8.813121 39 H 7.122442 9.755002 9.734854 5.794642 7.480939 40 H 4.926431 7.376990 7.951940 3.621702 5.633312 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877647 4.504696 2.597853 5.994215 6.125090 43 H 7.374418 2.555528 4.510091 5.769582 5.443738 44 H 4.150516 2.316473 6.159690 3.361969 2.072170 45 H 3.497464 3.846191 6.772741 2.721005 2.044632 46 H 4.208447 4.651658 5.471228 2.630915 5.190210 47 H 3.463486 4.388796 6.572842 3.945899 5.962667 48 H 4.611362 3.467376 4.882060 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446441 0.000000 9 N 9.195202 11.291044 7.632473 0.000000 10 C 1.321805 1.358184 5.750357 9.976966 0.000000 11 C 2.203530 1.322417 5.676944 11.357500 2.087278 12 C 2.435019 3.603345 3.376478 10.049086 3.473956 13 C 3.297845 4.422838 2.970391 10.011487 4.295834 14 C 4.612206 5.903747 2.477551 10.051256 5.733745 15 C 5.743679 6.945892 3.172148 10.364905 6.792777 16 C 4.718320 6.437765 1.305080 8.894082 5.991815 17 C 6.039422 8.044847 2.306741 7.760519 7.355086 18 C 5.253645 7.379261 1.378673 6.862442 6.561259 19 C 8.261964 10.414777 6.486625 1.163221 9.128213 20 C 5.644374 7.883934 2.462906 5.393102 6.870763 21 C 6.556417 8.807984 3.732664 4.832395 7.737532 22 C 7.281658 9.533449 4.877860 3.510317 8.356350 23 C 7.207975 9.424030 5.089848 2.592210 8.192300 24 C 6.386231 8.563588 4.252126 3.510804 7.374360 25 C 5.553158 7.756016 2.871230 4.833460 6.673593 26 C 4.022941 4.382450 4.426895 11.345024 4.658959 27 C 4.396842 4.502873 5.181690 11.508516 4.787244 28 C 5.482402 5.080282 6.531170 12.821388 5.634371 29 C 6.175025 5.529949 7.207921 13.914757 6.305137 30 C 5.915503 5.427855 6.690447 13.789892 6.207707 31 C 4.908436 4.873106 5.365947 12.571720 5.433829 32 H 2.101074 2.151185 6.371518 9.685073 1.081949 33 H 3.232397 2.149346 6.170078 12.300220 3.147146 34 H 3.262997 5.058665 1.906682 8.162999 4.411181 35 H 5.086795 6.131014 3.322073 10.947747 6.144430 36 H 6.909626 8.932973 3.350806 7.717453 8.208703 37 H 6.923267 9.125771 4.073567 5.635903 8.126758 38 H 8.111484 10.342242 5.835938 3.493278 9.153644 39 H 6.646530 8.714887 4.891959 3.494491 7.516663 40 H 5.143555 7.243569 2.525534 5.647320 6.242381 41 H 4.188417 4.577612 4.923455 10.698694 4.595732 42 H 7.122870 6.256765 8.280926 14.915692 7.130744 43 H 6.712468 6.093356 7.452642 14.704486 6.974850 44 H 3.262903 3.954967 4.085785 10.978678 4.118102 45 H 2.525567 4.187328 2.767143 9.223500 3.752846 46 H 5.648030 6.985952 2.990066 9.638151 6.684027 47 H 6.642926 7.932708 3.470419 10.546512 7.753032 48 H 6.086537 6.954892 4.179176 11.326858 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393191 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901283 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214627 4.789579 4.817666 3.915578 4.672501 18 C 6.681403 4.387821 4.270032 3.670743 4.346645 19 C 10.395023 8.971953 8.927800 8.919858 9.263330 20 C 7.400797 5.369041 5.282673 4.933505 5.478245 21 C 8.387352 6.411928 6.528217 6.146270 6.769016 22 C 9.269592 7.492022 7.594780 7.344565 7.885159 23 C 9.276116 7.683365 7.628819 7.543308 7.934236 24 C 8.393937 6.839679 6.597730 6.599000 6.872928 25 C 7.415379 5.641210 5.342541 5.237036 5.562491 26 C 3.319382 2.518484 1.525002 2.538029 2.997901 27 C 3.752894 3.588085 2.534632 3.622768 3.664269 28 C 4.416891 4.729875 3.809715 4.770087 4.655182 29 C 4.715340 5.090188 4.354571 5.125930 5.093298 30 C 4.371710 4.400237 3.851725 4.424440 4.633991 31 C 3.675735 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460887 5.220190 6.637872 7.643569 33 H 1.081054 2.858610 3.601936 4.874272 5.925675 34 H 4.415393 2.666159 1.923663 2.470062 3.065415 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131713 5.747486 5.876957 4.951734 5.671627 37 H 8.626098 6.565013 6.820614 6.312876 7.046723 38 H 10.104633 8.352769 8.556326 8.275260 8.863514 39 H 8.646937 7.296829 6.938843 7.074683 7.214806 40 H 6.870093 5.155204 4.626942 4.613647 4.791257 41 H 4.048366 3.828854 2.726278 3.862661 3.817576 42 H 5.548018 6.138495 5.438463 6.176491 6.056583 43 H 5.012780 5.081097 4.701141 5.099711 5.346363 44 H 2.716856 1.091089 2.189667 2.811061 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091916 4.227434 2.788685 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883055 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452392 2.425339 25 C 4.161963 3.764130 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756034 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529386 7.903098 11.853124 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546380 30 C 5.875479 8.224542 7.967913 12.730615 9.097341 31 C 4.534389 6.862920 6.616152 11.491485 7.769958 32 H 6.778155 7.957523 7.075139 8.929959 7.175050 33 H 5.731466 7.623092 7.225665 11.307621 8.093142 34 H 2.422942 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940757 37 H 4.828998 2.741406 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648069 2.675522 3.408054 39 H 6.187486 5.883555 4.634031 2.675960 3.408626 40 H 3.784552 4.035314 2.687868 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752243 6.897214 42 H 7.643354 10.059202 9.629524 13.923766 10.616397 43 H 6.521881 8.787645 8.671977 13.627037 9.876251 44 H 3.379667 5.139480 5.008733 9.885163 6.130629 45 H 2.556776 3.927370 3.540332 8.132679 4.485843 46 H 2.766980 4.796043 4.187498 8.573713 5.083857 47 H 2.690401 4.482071 4.395359 9.435934 5.582075 48 H 3.436364 5.706831 5.403155 10.241449 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036272 9.077179 9.030879 7.922147 6.712034 27 C 8.697878 9.605012 9.358669 8.136337 7.052392 28 C 10.081124 10.988217 10.717047 9.472521 8.413220 29 C 10.846597 11.853369 11.708249 10.518019 9.377280 30 C 10.332282 11.439222 11.457122 10.361445 9.131456 31 C 8.978961 10.109914 10.189646 9.146663 7.884827 32 H 7.950999 8.403064 8.135516 7.371928 6.861275 33 H 9.105916 10.073219 10.138288 9.240095 8.181419 34 H 5.102814 5.998496 5.846028 4.729606 3.535340 35 H 6.804428 8.074364 8.403163 7.546260 6.171283 36 H 2.932179 4.252797 5.275720 5.289047 4.292004 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247268 9.039771 8.662337 7.388239 6.405622 42 H 11.923653 12.919317 12.745113 11.534172 10.415435 43 H 11.065164 12.224301 12.324939 11.274804 10.012096 44 H 7.095122 8.253858 8.567159 7.791004 6.554638 45 H 5.426196 6.526775 6.825631 6.107242 4.917456 46 H 6.440605 7.428213 7.307461 6.150577 4.919994 47 H 6.779506 7.936330 8.091873 7.127212 5.814836 48 H 7.831911 8.934952 8.934954 7.822167 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626967 5.615422 6.434909 7.196449 7.206183 33 H 3.175264 3.709751 4.123648 4.110902 3.623968 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059988 4.106897 36 H 7.302171 8.312333 9.600643 10.033418 9.220824 37 H 8.340655 9.143691 10.514324 11.166384 10.527577 38 H 10.055509 10.629013 12.014590 12.850483 12.390225 39 H 8.144248 8.173394 9.454838 10.592504 10.577939 40 H 5.893146 6.116839 7.454654 8.467384 8.313485 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997355 4.938185 4.996113 4.060390 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324183 3.653384 4.731829 5.436313 5.219642 47 H 4.007286 4.726375 5.636928 5.956816 5.402241 48 H 2.666388 3.192214 3.926270 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470699 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042229 4.992257 0.000000 35 H 2.835495 7.123683 4.774898 3.474305 0.000000 36 H 7.861103 8.762351 8.544089 5.215459 5.207899 37 H 9.150513 8.406387 9.278442 5.631165 6.818193 38 H 11.044675 9.158220 10.911194 7.021982 8.942644 39 H 9.440839 7.425790 9.519132 5.018937 8.084037 40 H 7.126608 6.496728 7.598568 2.751807 5.630514 41 H 3.369662 5.280055 4.272437 3.172680 4.523885 42 H 3.390750 7.977507 4.877977 6.933499 6.066761 43 H 2.136516 7.994212 4.119915 6.556854 4.579255 44 H 2.813417 5.156331 2.673262 3.645018 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023077 46 H 4.246820 7.427316 6.271329 2.645509 3.063039 47 H 4.425965 8.601980 6.839901 3.873591 2.512080 48 H 3.062081 7.887291 5.749828 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312167 0.000000 38 H 4.712161 2.456458 0.000000 39 H 6.302979 4.960223 4.307014 0.000000 40 H 4.764233 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803795 10.085498 7.323694 5.425310 42 H 11.096166 12.249428 13.921816 11.567035 9.485192 43 H 9.734940 11.177512 13.144224 11.543301 9.235516 44 H 6.030360 7.107104 9.061122 8.306138 6.113410 45 H 4.832730 5.528863 7.345049 6.678424 4.606694 46 H 5.806959 6.876202 8.453110 6.377285 4.041489 47 H 5.372181 6.964987 8.865008 7.545900 5.158556 48 H 6.702980 8.111891 9.923971 8.087160 5.702633 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538947 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494497 6.390399 6.054172 4.766647 4.410676 47 H 4.896080 6.869824 5.981176 4.904672 4.824808 48 H 3.557384 5.128040 4.538491 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609900272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000026 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2723 2658. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2723 2658. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 0.000000772 0.000000327 2 9 0.000000331 0.000001113 0.000000686 3 9 -0.000000473 0.000000308 -0.000000134 4 8 -0.000000167 -0.000000083 -0.000000040 5 7 0.000000775 -0.000000262 0.000000442 6 7 0.000000666 -0.000000517 0.000000075 7 7 0.000001225 -0.000000498 0.000000391 8 7 -0.000000233 0.000000100 -0.000000155 9 7 -0.000000413 -0.000002080 -0.000001174 10 6 0.000000973 -0.000000814 0.000000215 11 6 0.000000861 -0.000000195 0.000000467 12 6 0.000000523 0.000000242 0.000000401 13 6 -0.000000030 0.000000283 0.000000161 14 6 -0.000000172 0.000000705 0.000000206 15 6 -0.000000689 0.000000824 -0.000000026 16 6 -0.000000099 0.000000414 0.000000232 17 6 -0.000000082 0.000000290 0.000000208 18 6 -0.000000097 0.000000023 -0.000000264 19 6 -0.000000409 -0.000001693 -0.000001015 20 6 -0.000000182 -0.000000475 -0.000000363 21 6 -0.000000019 -0.000000661 -0.000000159 22 6 -0.000000087 -0.000001054 -0.000000519 23 6 -0.000000236 -0.000001344 -0.000000759 24 6 -0.000000452 -0.000001151 -0.000000708 25 6 -0.000000347 -0.000000740 -0.000000603 26 6 -0.000000052 0.000000535 0.000000203 27 6 -0.000000268 0.000000332 0.000000058 28 6 -0.000000265 0.000000521 0.000000018 29 6 -0.000000160 0.000000896 0.000000329 30 6 0.000000055 0.000001092 0.000000567 31 6 0.000000155 0.000000902 0.000000467 32 1 0.000001055 -0.000001160 0.000000080 33 1 0.000000930 0.000000211 0.000000574 34 1 -0.000000161 -0.000000109 -0.000000217 35 1 -0.000000031 0.000000950 0.000000407 36 1 -0.000000009 0.000000319 0.000000177 37 1 0.000000130 -0.000000451 -0.000000112 38 1 0.000000027 -0.000001172 -0.000000518 39 1 -0.000000637 -0.000001337 -0.000000981 40 1 -0.000000522 -0.000000609 -0.000000569 41 1 -0.000000345 0.000000027 -0.000000184 42 1 -0.000000180 0.000001033 0.000000358 43 1 0.000000198 0.000001395 0.000000732 44 1 0.000000683 0.000000483 0.000000608 45 1 0.000000558 0.000000037 0.000000295 46 1 -0.000000833 0.000000544 -0.000000228 47 1 -0.000000813 0.000001062 0.000000006 48 1 -0.000000718 0.000000990 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000616 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 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= 1.82D-12 DEPred=-7.05D-12 R=-2.58D-01 Trust test=-2.58D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.48753396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 -0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000019 0.000004 NO Predicted change in Energy=-7.372486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979604 6.699428 2 9 0 -1.992929 10.817316 2.789998 3 9 0 2.391714 9.344655 -0.041144 4 8 0 1.083762 8.428167 4.480961 5 7 0 1.110819 11.214835 5.090537 6 7 0 2.125977 10.941476 5.938241 7 7 0 2.680524 12.652093 4.565138 8 7 0 -0.489388 7.380091 6.492351 9 7 0 3.766343 4.199562 11.972099 10 6 0 3.039771 11.828149 5.583334 11 6 0 1.458943 12.232362 4.281671 12 6 0 -0.109653 10.439080 5.114305 13 6 0 -0.053143 9.196327 4.182762 14 6 0 -1.352564 8.344651 4.379816 15 6 0 -1.369937 7.119553 3.456026 16 6 0 -1.475390 7.895777 5.810369 17 6 0 -2.183658 7.277683 8.054406 18 6 0 -0.864065 7.030351 7.772210 19 6 0 2.981162 4.681609 11.262025 20 6 0 0.123594 6.433526 8.681912 21 6 0 -0.110616 6.362676 10.063655 22 6 0 0.819999 5.786784 10.912806 23 6 0 2.016301 5.273473 10.389817 24 6 0 2.265880 5.345496 9.012169 25 6 0 1.325439 5.920797 8.171879 26 6 0 0.072052 9.645870 2.730912 27 6 0 1.188579 9.284521 1.974888 28 6 0 1.303361 9.709065 0.659848 29 6 0 0.339645 10.492817 0.044270 30 6 0 -0.778892 10.860402 0.785715 31 6 0 -0.891561 10.436087 2.100024 32 1 0 3.997564 11.885204 6.083323 33 1 0 0.800430 12.633030 3.523711 34 1 0 0.898002 7.980135 5.330228 35 1 0 -2.210840 8.979671 4.144136 36 1 0 -2.733852 7.070064 8.960988 37 1 0 -1.020712 6.776012 10.485694 38 1 0 0.630798 5.739460 11.979767 39 1 0 3.190815 4.948476 8.607672 40 1 0 1.513924 5.969662 7.105316 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462827 10.805705 -0.986431 43 1 0 -1.565317 11.471704 0.356965 44 1 0 -0.941788 11.087793 4.836456 45 1 0 -0.251486 10.115242 6.146726 46 1 0 -0.490355 6.497013 3.635664 47 1 0 -2.265421 6.519787 3.637639 48 1 0 -1.371627 7.427559 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883780 5.610028 2.852689 0.000000 6 N 5.939286 5.185772 6.194635 3.086519 1.350509 7 N 7.633139 5.325288 5.678063 4.516446 2.192197 8 N 2.556046 5.270918 7.405865 2.760245 4.385318 9 N 9.349190 12.699405 13.140762 9.010799 10.179478 10 C 7.219426 5.844020 6.182432 4.074442 2.083232 11 C 6.595991 4.017819 5.281633 3.827843 1.345665 12 C 4.088696 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848550 15 C 3.715525 3.808565 5.597437 2.963714 5.059359 16 C 1.737195 4.233896 7.161980 2.932579 4.268815 17 C 1.714619 6.346604 9.525983 4.976862 5.927839 18 C 2.543212 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582907 12.241450 7.976193 9.179788 20 C 3.982842 7.642770 9.471576 4.748526 6.060817 21 C 4.699232 8.734587 10.828704 6.071183 7.054591 22 C 6.073791 9.959861 11.624017 6.958097 7.965372 23 C 6.764640 10.225722 11.203590 6.762863 8.012619 24 C 6.297183 9.316313 9.898060 5.606435 7.152797 25 C 4.981853 7.997006 8.961780 4.468578 6.129239 26 C 5.268038 2.374853 3.627100 2.359879 3.018032 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595436 4.078148 1.344878 4.036066 4.683527 29 C 7.844188 3.617350 2.352990 4.949820 5.155660 30 C 6.931970 2.343692 3.610253 4.800009 4.714671 31 C 5.611595 1.354404 4.068872 3.688157 3.682274 32 H 8.007335 6.918987 6.822188 4.796761 3.125431 33 H 6.776555 3.411452 5.104292 4.321745 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250543 35 H 2.845900 2.293058 6.231636 3.357381 4.114007 36 H 2.448586 7.257547 10.605828 6.040634 6.851352 37 H 4.423415 8.746490 11.360321 6.573830 7.304402 38 H 6.770045 10.822219 12.672828 7.979124 8.813153 39 H 7.122444 9.754990 9.734834 5.794624 7.480902 40 H 4.926434 7.376974 7.951918 3.621675 5.633265 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877647 4.504696 2.597853 5.994216 6.125097 43 H 7.374420 2.555528 4.510091 5.769582 5.443747 44 H 4.150527 2.316472 6.159687 3.361969 2.072170 45 H 3.497462 3.846187 6.772743 2.721007 2.044631 46 H 4.208446 4.651656 5.471225 2.630917 5.190208 47 H 3.463482 4.388793 6.572841 3.945900 5.962666 48 H 4.611360 3.467373 4.882060 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453160 6.446433 0.000000 9 N 9.195197 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750347 9.976952 0.000000 11 C 2.203530 1.322417 5.676939 11.357494 2.087278 12 C 2.435018 3.603345 3.376482 10.049094 3.473956 13 C 3.297850 4.422835 2.970392 10.011489 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945888 3.172147 10.364904 6.792778 16 C 4.718313 6.437761 1.305080 8.894082 5.991808 17 C 6.039411 8.044846 2.306741 7.760520 7.355076 18 C 5.253636 7.379255 1.378673 6.862443 6.561248 19 C 8.261958 10.414763 6.486626 1.163221 9.128199 20 C 5.644367 7.883926 2.462906 5.393103 6.870751 21 C 6.556431 8.808003 3.732668 4.832395 7.737545 22 C 7.281671 9.533463 4.877862 3.510317 8.356360 23 C 7.207969 9.424018 5.089848 2.592209 8.192287 24 C 6.386203 8.563549 4.252124 3.510804 7.374321 25 C 5.553126 7.755977 2.871227 4.833460 6.673553 26 C 4.022954 4.382452 4.426895 11.345026 4.658970 27 C 4.396861 4.502870 5.181689 11.508515 4.787258 28 C 5.482424 5.080284 6.531169 12.821386 5.634390 29 C 6.175045 5.529959 7.207921 13.914756 6.305158 30 C 5.915519 5.427869 6.690447 13.789893 6.207726 31 C 4.908449 4.873117 5.365948 12.571722 5.433844 32 H 2.101074 2.151185 6.371506 9.685053 1.081949 33 H 3.232396 2.149346 6.170075 12.300215 3.147146 34 H 3.262996 5.058650 1.906681 8.163000 4.411174 35 H 5.086794 6.131017 3.322074 10.947748 6.144431 36 H 6.909614 8.932973 3.350807 7.717456 8.208693 37 H 6.923298 9.125812 4.073573 5.635902 8.126791 38 H 8.111508 10.342272 5.835942 3.493278 9.153669 39 H 6.646487 8.714826 4.891955 3.494492 7.516604 40 H 5.143501 7.243504 2.525529 5.647320 6.242316 41 H 4.188436 4.577602 4.923454 10.698692 4.595742 42 H 7.122891 6.256776 8.280926 14.915691 7.130767 43 H 6.712483 6.093374 7.452643 14.704489 6.974870 44 H 3.262901 3.954970 4.085794 10.978690 4.118101 45 H 2.525561 4.187328 2.767147 9.223513 3.752843 46 H 5.648035 6.985943 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546509 7.753031 48 H 6.086545 6.954891 4.179176 11.326857 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393184 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481244 17 C 7.214633 4.789585 4.817667 3.915578 4.672499 18 C 6.681403 4.387828 4.270033 3.670743 4.346643 19 C 10.395017 8.971961 8.927803 8.919858 9.263329 20 C 7.400795 5.369049 5.282675 4.933505 5.478243 21 C 8.387375 6.411953 6.528230 6.146274 6.769011 22 C 9.269611 7.492045 7.594792 7.344568 7.885154 23 C 9.276111 7.683373 7.628822 7.543309 7.934235 24 C 8.393907 6.839671 6.597722 6.598997 6.872930 25 C 7.415349 5.641200 5.342531 5.237033 5.562494 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752881 3.588085 2.534632 3.622767 3.664268 28 C 4.416882 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093296 30 C 4.371715 4.400237 3.851725 4.424440 4.633989 31 C 3.675740 3.114046 2.564712 3.127951 3.614828 32 H 3.132262 4.460886 5.220194 6.637871 7.643572 33 H 1.081054 2.858611 3.601925 4.874269 5.925665 34 H 4.415379 2.666159 1.923663 2.470061 3.065417 35 H 4.905734 2.736072 2.168891 1.093359 2.154217 36 H 8.131719 5.747492 5.876958 4.951734 5.671624 37 H 8.626143 6.565053 6.820635 6.312884 7.046716 38 H 10.104667 8.352800 8.556343 8.275265 8.863507 39 H 8.646888 7.296810 6.938828 7.074678 7.214810 40 H 6.870037 5.155175 4.626921 4.613641 4.791265 41 H 4.048347 3.828854 2.726278 3.862661 3.817576 42 H 5.548017 6.138495 5.438463 6.176491 6.056580 43 H 5.012791 5.081097 4.701141 5.099711 5.346360 44 H 2.716861 1.091089 2.189668 2.811065 4.223248 45 H 3.299424 1.091275 2.177360 2.733009 4.179109 46 H 6.091906 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722653 3.028501 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944598 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992577 8.553283 12.906812 9.546381 30 C 5.875480 8.224544 7.967915 12.730616 9.097342 31 C 4.534390 6.862922 6.616154 11.491487 7.769960 32 H 6.778146 7.957508 7.075124 8.929939 7.175033 33 H 5.731468 7.623105 7.225670 11.307617 8.093145 34 H 2.422940 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829003 2.741401 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784549 4.035320 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059203 9.629524 13.923766 10.616397 43 H 6.521882 8.787648 8.671979 13.627039 9.876254 44 H 3.379675 5.139493 5.008745 9.885174 6.130642 45 H 2.556775 3.927375 3.540339 8.132691 4.485853 46 H 2.766980 4.796040 4.187496 8.573711 5.083855 47 H 2.690400 4.482067 4.395356 9.435931 5.582071 48 H 3.436364 5.706828 5.403153 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036283 9.077189 9.030880 7.922139 6.712024 27 C 8.697887 9.605019 9.358668 8.136327 7.052380 28 C 10.081133 10.988225 10.717046 9.472510 8.413208 29 C 10.846607 11.853378 11.708249 10.518009 9.377270 30 C 10.332294 11.439232 11.457123 10.361437 9.131447 31 C 8.978974 10.109925 10.189648 9.146655 7.884818 32 H 7.951006 8.403068 8.135496 7.371882 6.861230 33 H 9.105944 10.073242 10.138286 9.240069 8.181392 34 H 5.102824 5.998504 5.846029 4.729598 3.535329 35 H 6.804433 8.074368 8.403164 7.546257 6.171280 36 H 2.932174 4.252795 5.275723 5.289053 4.292011 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247276 9.039778 8.662335 7.388228 6.405609 42 H 11.923663 12.919326 12.745113 11.534161 10.415424 43 H 11.065177 12.224313 12.324941 11.274797 10.012088 44 H 7.095152 8.253885 8.567172 7.791000 6.554633 45 H 5.426226 6.526802 6.825643 6.107239 4.917449 46 H 6.440599 7.428206 7.307459 6.150580 4.919998 47 H 6.779495 7.936319 8.091870 7.127217 5.814843 48 H 7.831908 8.934949 8.934953 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626982 5.615442 6.434936 7.196477 7.206206 33 H 3.175247 3.709721 4.123619 4.110882 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044085 5.002189 5.059989 4.106899 36 H 7.302173 8.312333 9.600643 10.033419 9.220825 37 H 8.340675 9.143708 10.514341 11.166403 10.527598 38 H 10.055524 10.629026 12.014603 12.850497 12.390242 39 H 8.144231 8.173375 9.454819 10.592486 10.577923 40 H 5.893124 6.116816 7.454632 8.467364 8.313466 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997352 4.938182 4.996109 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731826 5.436310 5.219639 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666387 3.192214 3.926269 4.231991 3.842703 31 32 33 34 35 31 C 0.000000 32 H 6.470716 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042223 4.992240 0.000000 35 H 2.835496 7.123683 4.774904 3.474303 0.000000 36 H 7.861105 8.762334 8.544104 5.215458 5.207898 37 H 9.150535 8.406414 9.278492 5.631181 6.818202 38 H 11.044692 9.158239 10.911232 7.021993 8.942650 39 H 9.440824 7.425724 9.519085 5.018923 8.084032 40 H 7.126589 6.496659 7.598516 2.751781 5.630508 41 H 3.369662 5.280073 4.272403 3.172680 4.523886 42 H 3.390750 7.977538 4.877958 6.933499 6.066763 43 H 2.136516 7.994236 4.119917 6.556854 4.579256 44 H 2.813415 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603391 3.784969 2.558646 3.023071 46 H 4.246818 7.427318 6.271313 2.645511 3.063039 47 H 4.425964 8.601980 6.839895 3.873592 2.512081 48 H 3.062078 7.887300 5.749816 3.741405 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312152 0.000000 38 H 4.712155 2.456457 0.000000 39 H 6.302988 4.960223 4.307014 0.000000 40 H 4.764243 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803810 10.085509 7.323673 5.425285 42 H 11.096167 12.249447 13.921830 11.567016 9.485172 43 H 9.734943 11.177534 13.144241 11.543286 9.235498 44 H 6.030374 7.107149 9.061158 8.306124 6.113388 45 H 4.832734 5.528906 7.345084 6.678410 4.606669 46 H 5.806957 6.876193 8.453102 6.377291 4.041500 47 H 5.372176 6.964970 8.864993 7.545910 5.158573 48 H 6.702978 8.111887 9.923967 8.087163 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996542 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494495 6.390395 6.054168 4.766650 4.410677 47 H 4.896080 6.869822 5.981174 4.904676 4.824805 48 H 3.557385 5.128038 4.538487 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609903820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000024 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1413 582. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000754 0.000000329 2 9 0.000000316 0.000001124 0.000000676 3 9 -0.000000491 0.000000318 -0.000000134 4 8 -0.000000145 -0.000000032 -0.000000182 5 7 0.000000752 -0.000000014 0.000000224 6 7 0.000000856 -0.000000682 0.000000236 7 7 0.000000899 -0.000000510 0.000000283 8 7 -0.000000186 0.000000033 0.000000005 9 7 -0.000000378 -0.000002092 -0.000001136 10 6 0.000000985 -0.000000886 0.000000258 11 6 0.000000960 -0.000000113 0.000000494 12 6 0.000000502 0.000000120 0.000000354 13 6 0.000000077 0.000000382 0.000000150 14 6 -0.000000216 0.000000644 0.000000193 15 6 -0.000000649 0.000000829 0.000000004 16 6 -0.000000180 0.000000513 0.000000039 17 6 0.000000050 0.000000306 0.000000058 18 6 -0.000000126 -0.000000091 0.000000066 19 6 -0.000000392 -0.000001719 -0.000001026 20 6 -0.000000210 -0.000000458 -0.000000302 21 6 -0.000000028 -0.000000604 -0.000000418 22 6 -0.000000035 -0.000001052 -0.000000534 23 6 -0.000000319 -0.000001298 -0.000000731 24 6 -0.000000485 -0.000001154 -0.000000798 25 6 -0.000000444 -0.000000748 -0.000000512 26 6 0.000000006 0.000000516 0.000000231 27 6 -0.000000214 0.000000331 -0.000000022 28 6 -0.000000291 0.000000494 0.000000131 29 6 -0.000000112 0.000000899 0.000000313 30 6 0.000000072 0.000001107 0.000000504 31 6 0.000000069 0.000000929 0.000000506 32 1 0.000001083 -0.000001169 0.000000073 33 1 0.000000976 0.000000161 0.000000676 34 1 -0.000000185 -0.000000175 -0.000000109 35 1 -0.000000048 0.000000964 0.000000409 36 1 0.000000067 0.000000309 0.000000156 37 1 0.000000161 -0.000000417 -0.000000112 38 1 0.000000050 -0.000001153 -0.000000490 39 1 -0.000000634 -0.000001366 -0.000000961 40 1 -0.000000537 -0.000000623 -0.000000592 41 1 -0.000000363 0.000000034 -0.000000197 42 1 -0.000000180 0.000001030 0.000000362 43 1 0.000000184 0.000001402 0.000000741 44 1 0.000000649 0.000000471 0.000000573 45 1 0.000000549 0.000000072 0.000000382 46 1 -0.000000828 0.000000542 -0.000000229 47 1 -0.000000832 0.000001057 0.000000012 48 1 -0.000000720 0.000001015 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000033 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -1.00D-11 DEPred=-7.37D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.03562167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.033436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979598 6.699423 2 9 0 -1.992926 10.817314 2.790001 3 9 0 2.391722 9.344668 -0.041140 4 8 0 1.083765 8.428162 4.480960 5 7 0 1.110813 11.214836 5.090537 6 7 0 2.125986 10.941471 5.938223 7 7 0 2.680499 12.652116 4.565141 8 7 0 -0.489387 7.380083 6.492348 9 7 0 3.766338 4.199560 11.972103 10 6 0 3.039767 11.828158 5.583318 11 6 0 1.458918 12.232380 4.281684 12 6 0 -0.109653 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352561 8.344644 4.379812 15 6 0 -1.369929 7.119547 3.456021 16 6 0 -1.475389 7.895769 5.810365 17 6 0 -2.183658 7.277680 8.054403 18 6 0 -0.864065 7.030347 7.772208 19 6 0 2.981158 4.681607 11.262028 20 6 0 0.123593 6.433524 8.681911 21 6 0 -0.110600 6.362712 10.063658 22 6 0 0.820013 5.786820 10.912811 23 6 0 2.016297 5.273470 10.389819 24 6 0 2.265861 5.345456 9.012166 25 6 0 1.325421 5.920757 8.171874 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188585 9.284525 1.974890 28 6 0 1.303368 9.709073 0.659852 29 6 0 0.339651 10.492827 0.044275 30 6 0 -0.778887 10.860408 0.785720 31 6 0 -0.891558 10.436088 2.100027 32 1 0 3.997567 11.885213 6.083294 33 1 0 0.800390 12.633055 3.523741 34 1 0 0.898005 7.980127 5.330226 35 1 0 -2.210837 8.979663 4.144131 36 1 0 -2.733851 7.070061 8.960985 37 1 0 -1.020681 6.776080 10.485699 38 1 0 0.630825 5.739526 11.979776 39 1 0 3.190782 4.948406 8.607667 40 1 0 1.513893 5.969594 7.105308 41 1 0 1.961102 8.671645 2.422043 42 1 0 0.462834 10.805718 -0.986424 43 1 0 -1.565312 11.471709 0.356971 44 1 0 -0.941792 11.087780 4.836465 45 1 0 -0.251479 10.115230 6.146730 46 1 0 -0.490347 6.497008 3.635660 47 1 0 -2.265413 6.519780 3.637630 48 1 0 -1.371616 7.427555 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447156 3.883773 5.610024 2.852695 0.000000 6 N 5.939295 5.185764 6.194609 3.086513 1.350509 7 N 7.633135 5.325272 5.678066 4.516463 2.192197 8 N 2.556047 5.270916 7.405866 2.760246 4.385322 9 N 9.349189 12.699401 13.140766 9.010799 10.179483 10 C 7.219431 5.844007 6.182411 4.074446 2.083232 11 C 6.595982 4.017805 5.281649 3.827862 1.345665 12 C 4.088691 3.015327 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715529 3.808568 5.597439 2.963711 5.059359 16 C 1.737196 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346599 9.525983 4.976862 5.927836 18 C 2.543212 6.359075 8.775228 4.071884 5.348033 19 C 8.188816 11.582904 12.241454 7.976194 9.179792 20 C 3.982842 7.642766 9.471578 4.748526 6.060818 21 C 4.699232 8.734570 10.828695 6.071171 7.054566 22 C 6.073791 9.959847 11.624010 6.958086 7.965350 23 C 6.764638 10.225718 11.203593 6.762863 8.012622 24 C 6.297181 9.316320 9.898075 5.606447 7.152826 25 C 4.981851 7.997015 8.961795 4.468593 6.129271 26 C 5.268036 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931967 2.343692 3.610253 4.800009 4.714662 31 C 5.611593 1.354404 4.068872 3.688157 3.682267 32 H 8.007345 6.918974 6.822155 4.796762 3.125431 33 H 6.776537 3.411437 5.104332 4.321770 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250551 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257542 10.605829 6.040634 6.851348 37 H 4.423416 8.746462 11.360303 6.573808 7.304354 38 H 6.770046 10.822198 12.672815 7.979108 8.813117 39 H 7.122442 9.755006 9.734859 5.794646 7.480950 40 H 4.926430 7.376994 7.951945 3.621708 5.633324 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125089 43 H 7.374417 2.555528 4.510091 5.769582 5.443738 44 H 4.150512 2.316473 6.159691 3.361969 2.072169 45 H 3.497461 3.846191 6.772741 2.721005 2.044632 46 H 4.208449 4.651659 5.471229 2.630915 5.190210 47 H 3.463488 4.388795 6.572842 3.945899 5.962667 48 H 4.611363 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453169 6.446444 0.000000 9 N 9.195207 11.291051 7.632473 0.000000 10 C 1.321805 1.358184 5.750360 9.976973 0.000000 11 C 2.203530 1.322417 5.676946 11.357505 2.087278 12 C 2.435019 3.603345 3.376478 10.049087 3.473956 13 C 3.297844 4.422839 2.970391 10.011487 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945893 3.172147 10.364903 6.792777 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039421 8.044845 2.306741 7.760518 7.355085 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261968 10.414783 6.486625 1.163221 9.128219 20 C 5.644377 7.883936 2.462906 5.393102 6.870766 21 C 6.556414 8.807981 3.732664 4.832395 7.737530 22 C 7.281656 9.533447 4.877859 3.510317 8.356349 23 C 7.207979 9.424036 5.089848 2.592209 8.192306 24 C 6.386240 8.563599 4.252126 3.510803 7.374371 25 C 5.553167 7.756026 2.871231 4.833460 6.673604 26 C 4.022939 4.382451 4.426895 11.345025 4.658958 27 C 4.396840 4.502874 5.181690 11.508516 4.787243 28 C 5.482400 5.080283 6.531170 12.821388 5.634369 29 C 6.175022 5.529949 7.207921 13.914758 6.305135 30 C 5.915501 5.427854 6.690447 13.789893 6.207705 31 C 4.908435 4.873106 5.365947 12.571720 5.433828 32 H 2.101074 2.151185 6.371521 9.685081 1.081949 33 H 3.232397 2.149346 6.170079 12.300224 3.147146 34 H 3.262998 5.058668 1.906682 8.162999 4.411183 35 H 5.086796 6.131014 3.322073 10.947747 6.144430 36 H 6.909625 8.932971 3.350806 7.717452 8.208702 37 H 6.923260 9.125762 4.073566 5.635903 8.126750 38 H 8.111479 10.342237 5.835938 3.493278 9.153640 39 H 6.646543 8.714903 4.891959 3.494491 7.516680 40 H 5.143569 7.243585 2.525536 5.647320 6.242397 41 H 4.188415 4.577614 4.923456 10.698695 4.595732 42 H 7.122868 6.256765 8.280926 14.915693 7.130742 43 H 6.712467 6.093354 7.452642 14.704487 6.974848 44 H 3.262904 3.954966 4.085785 10.978679 4.118102 45 H 2.525567 4.187327 2.767143 9.223501 3.752846 46 H 5.648030 6.985954 2.990065 9.638149 6.684028 47 H 6.642926 7.932709 3.470418 10.546510 7.753032 48 H 6.086536 6.954892 4.179175 11.326857 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214625 4.789577 4.817665 3.915578 4.672502 18 C 6.681403 4.387821 4.270031 3.670743 4.346645 19 C 10.395027 8.971954 8.927801 8.919858 9.263329 20 C 7.400798 5.369041 5.282672 4.933504 5.478244 21 C 8.387348 6.411924 6.528215 6.146269 6.769016 22 C 9.269589 7.492019 7.594779 7.344564 7.885159 23 C 9.276120 7.683366 7.628820 7.543308 7.934235 24 C 8.393946 6.839683 6.597732 6.599000 6.872926 25 C 7.415388 5.641215 5.342543 5.237036 5.562489 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752896 3.588085 2.534632 3.622768 3.664269 28 C 4.416893 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093298 30 C 4.371710 4.400237 3.851725 4.424440 4.633991 31 C 3.675735 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460887 5.220190 6.637872 7.643569 33 H 1.081054 2.858610 3.601938 4.874272 5.925676 34 H 4.415395 2.666159 1.923663 2.470062 3.065415 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131710 5.747484 5.876956 4.951734 5.671628 37 H 8.626089 6.565006 6.820610 6.312875 7.046723 38 H 10.104628 8.352765 8.556324 8.275259 8.863514 39 H 8.646950 7.296836 6.938847 7.074683 7.214803 40 H 6.870106 5.155212 4.626947 4.613648 4.791254 41 H 4.048369 3.828854 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012780 5.081097 4.701141 5.099711 5.346363 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091918 4.227434 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744972 29 C 6.579276 8.992575 8.553283 12.906813 9.546380 30 C 5.875479 8.224541 7.967913 12.730615 9.097341 31 C 4.534389 6.862919 6.616151 11.491485 7.769958 32 H 6.778156 7.957523 7.075141 8.929967 7.175054 33 H 5.731466 7.623089 7.225664 11.307625 8.093143 34 H 2.422942 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828997 2.741407 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035313 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059202 9.629524 13.923767 10.616396 43 H 6.521881 8.787644 8.671977 13.627037 9.876251 44 H 3.379666 5.139477 5.008732 9.885163 6.130628 45 H 2.556776 3.927368 3.540331 8.132680 4.485842 46 H 2.766980 4.796044 4.187498 8.573710 5.083856 47 H 2.690401 4.482073 4.395359 9.435933 5.582074 48 H 3.436364 5.706831 5.403155 10.241448 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036270 9.077178 9.030879 7.922150 6.712037 27 C 8.697876 9.605010 9.358669 8.136340 7.052394 28 C 10.081122 10.988216 10.717048 9.472523 8.413222 29 C 10.846595 11.853368 11.708250 10.518021 9.377283 30 C 10.332280 11.439220 11.457122 10.361447 9.131458 31 C 8.978959 10.109913 10.189646 9.146665 7.884829 32 H 7.950997 8.403064 8.135522 7.371941 6.861287 33 H 9.105912 10.073216 10.138291 9.240103 8.181427 34 H 5.102813 5.998494 5.846028 4.729609 3.535343 35 H 6.804428 8.074363 8.403163 7.546260 6.171284 36 H 2.932179 4.252798 5.275719 5.289046 4.292003 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247267 9.039770 8.662337 7.388242 6.405625 42 H 11.923651 12.919316 12.745114 11.534174 10.415437 43 H 11.065162 12.224300 12.324939 11.274806 10.012098 44 H 7.095118 8.253855 8.567160 7.791007 6.554642 45 H 5.426192 6.526772 6.825632 6.107247 4.917461 46 H 6.440606 7.428212 7.307460 6.150574 4.919991 47 H 6.779507 7.936330 8.091871 7.127209 5.814833 48 H 7.831911 8.934952 8.934953 7.822165 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615420 6.434906 7.196447 7.206181 33 H 3.175267 3.709756 4.123653 4.110905 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340651 9.143687 10.514320 11.166380 10.527573 38 H 10.055506 10.629010 12.014588 12.850480 12.390223 39 H 8.144252 8.173398 9.454842 10.592508 10.577943 40 H 5.893150 6.116844 7.454659 8.467388 8.313489 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938185 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438187 46 H 3.324184 3.653384 4.731830 5.436314 5.219643 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042231 4.992260 0.000000 35 H 2.835495 7.123683 4.774898 3.474305 0.000000 36 H 7.861102 8.762350 8.544085 5.215459 5.207899 37 H 9.150509 8.406380 9.278433 5.631162 6.818191 38 H 11.044672 9.158216 10.911188 7.021979 8.942644 39 H 9.440843 7.425809 9.519144 5.018941 8.084038 40 H 7.126612 6.496745 7.598581 2.751813 5.630515 41 H 3.369662 5.280054 4.272442 3.172681 4.523886 42 H 3.390750 7.977504 4.877981 6.933499 6.066761 43 H 2.136516 7.994210 4.119915 6.556854 4.579255 44 H 2.813418 5.156331 2.673260 3.645018 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246821 7.427316 6.271332 2.645509 3.063039 47 H 4.425965 8.601980 6.839902 3.873591 2.512080 48 H 3.062082 7.887291 5.749830 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312170 0.000000 38 H 4.712162 2.456458 0.000000 39 H 6.302978 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803791 10.085496 7.323698 5.425315 42 H 11.096166 12.249425 13.921813 11.567038 9.485196 43 H 9.734939 11.177508 13.144221 11.543305 9.235520 44 H 6.030357 7.107097 9.061117 8.306145 6.113417 45 H 4.832727 5.528855 7.345044 6.678430 4.606703 46 H 5.806960 6.876202 8.453110 6.377281 4.041484 47 H 5.372183 6.964990 8.865009 7.545895 5.158550 48 H 6.702981 8.111891 9.923971 8.087157 5.702630 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996547 4.538947 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390399 6.054172 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538491 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609443021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000027 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3110 758. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000104 0.000000735 0.000000380 2 9 0.000000319 0.000001118 0.000000695 3 9 -0.000000488 0.000000310 -0.000000120 4 8 -0.000000144 -0.000000088 -0.000000055 5 7 0.000000663 -0.000000287 0.000000401 6 7 0.000000737 -0.000000559 0.000000166 7 7 0.000001207 -0.000000606 0.000000483 8 7 -0.000000069 0.000000054 -0.000000118 9 7 -0.000000400 -0.000002086 -0.000001165 10 6 0.000000997 -0.000000682 0.000000091 11 6 0.000000963 -0.000000103 0.000000439 12 6 0.000000491 0.000000245 0.000000380 13 6 -0.000000018 0.000000248 0.000000196 14 6 -0.000000146 0.000000689 0.000000169 15 6 -0.000000705 0.000000830 -0.000000024 16 6 -0.000000286 0.000000503 0.000000149 17 6 -0.000000067 0.000000304 0.000000154 18 6 -0.000000207 -0.000000004 -0.000000112 19 6 -0.000000394 -0.000001703 -0.000000999 20 6 -0.000000168 -0.000000476 -0.000000363 21 6 -0.000000030 -0.000000656 -0.000000213 22 6 -0.000000148 -0.000001026 -0.000000502 23 6 -0.000000225 -0.000001349 -0.000000755 24 6 -0.000000432 -0.000001152 -0.000000755 25 6 -0.000000394 -0.000000712 -0.000000597 26 6 -0.000000045 0.000000533 0.000000200 27 6 -0.000000235 0.000000321 0.000000027 28 6 -0.000000284 0.000000542 -0.000000001 29 6 -0.000000140 0.000000877 0.000000350 30 6 0.000000076 0.000001090 0.000000551 31 6 0.000000122 0.000000923 0.000000442 32 1 0.000001022 -0.000001182 0.000000075 33 1 0.000000916 0.000000201 0.000000582 34 1 -0.000000177 -0.000000104 -0.000000217 35 1 -0.000000033 0.000000963 0.000000413 36 1 0.000000013 0.000000328 0.000000132 37 1 0.000000154 -0.000000461 -0.000000109 38 1 0.000000034 -0.000001171 -0.000000505 39 1 -0.000000625 -0.000001347 -0.000000981 40 1 -0.000000513 -0.000000620 -0.000000569 41 1 -0.000000353 0.000000025 -0.000000174 42 1 -0.000000182 0.000001033 0.000000365 43 1 0.000000196 0.000001398 0.000000735 44 1 0.000000678 0.000000480 0.000000619 45 1 0.000000557 0.000000029 0.000000323 46 1 -0.000000818 0.000000540 -0.000000221 47 1 -0.000000810 0.000001065 0.000000007 48 1 -0.000000717 0.000000993 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000027 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= 2.55D-11 DEPred=-1.03D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.19428348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. 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 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 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0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.572442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817316 2.790000 3 9 0 2.391716 9.344659 -0.041144 4 8 0 1.083763 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941474 5.938236 7 7 0 2.680517 12.652099 4.565139 8 7 0 -0.489388 7.380088 6.492351 9 7 0 3.766342 4.199562 11.972101 10 6 0 3.039770 11.828152 5.583328 11 6 0 1.458936 12.232367 4.281675 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344649 4.379815 15 6 0 -1.369935 7.119551 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277681 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981161 4.681609 11.262026 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110612 6.362685 10.063656 22 6 0 0.820003 5.786793 10.912807 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265875 5.345486 9.012168 25 6 0 1.325434 5.920786 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860404 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997566 11.885207 6.083314 33 1 0 0.800419 12.633037 3.523719 34 1 0 0.898002 7.980132 5.330228 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020704 6.776030 10.485695 38 1 0 0.630805 5.739478 11.979770 39 1 0 3.190806 4.948458 8.607671 40 1 0 1.513916 5.969643 7.105314 41 1 0 1.961098 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471706 0.356968 44 1 0 -0.941789 11.087789 4.836459 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490352 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637637 48 1 0 -1.371624 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633138 5.325283 5.678063 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140763 9.010799 10.179479 10 C 7.219428 5.844016 6.182426 4.074443 2.083232 11 C 6.595989 4.017814 5.281638 3.827848 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582906 12.241451 7.976193 9.179789 20 C 3.982842 7.642769 9.471577 4.748526 6.060818 21 C 4.699232 8.734582 10.828702 6.071180 7.054585 22 C 6.073791 9.959857 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203591 6.762863 8.012620 24 C 6.297183 9.316314 9.898064 5.606438 7.152805 25 C 4.981852 7.997008 8.961784 4.468582 6.129248 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822178 4.796761 3.125431 33 H 6.776550 3.411447 5.104303 4.321752 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423416 8.746482 11.360317 6.573825 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813143 39 H 7.122443 9.754994 9.734841 5.794630 7.480914 40 H 4.926433 7.376979 7.951925 3.621684 5.633281 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190209 47 H 3.463484 4.388794 6.572841 3.945900 5.962666 48 H 4.611361 3.467374 4.882060 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195200 11.291036 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976958 0.000000 11 C 2.203530 1.322417 5.676941 11.357497 2.087278 12 C 2.435019 3.603345 3.376480 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760519 7.355080 18 C 5.253640 7.379257 1.378673 6.862442 6.561252 19 C 8.261961 10.414769 6.486625 1.163221 9.128204 20 C 5.644370 7.883929 2.462906 5.393102 6.870756 21 C 6.556428 8.807997 3.732667 4.832395 7.737542 22 C 7.281667 9.533459 4.877861 3.510317 8.356358 23 C 7.207972 9.424023 5.089848 2.592209 8.192292 24 C 6.386213 8.563563 4.252124 3.510804 7.374335 25 C 5.553138 7.755991 2.871228 4.833460 6.673567 26 C 4.022950 4.382452 4.426895 11.345025 4.658967 27 C 4.396855 4.502871 5.181690 11.508515 4.787254 28 C 5.482417 5.080283 6.531170 12.821387 5.634384 29 C 6.175038 5.529955 7.207921 13.914757 6.305151 30 C 5.915513 5.427864 6.690447 13.789893 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371511 9.685061 1.081949 33 H 3.232396 2.149346 6.170076 12.300217 3.147146 34 H 3.262997 5.058656 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144430 36 H 6.909618 8.932973 3.350806 7.717455 8.208697 37 H 6.923289 9.125800 4.073571 5.635903 8.126782 38 H 8.111501 10.342264 5.835941 3.493278 9.153662 39 H 6.646502 8.714847 4.891956 3.494492 7.516625 40 H 5.143520 7.243526 2.525530 5.647320 6.242338 41 H 4.188430 4.577606 4.923454 10.698693 4.595740 42 H 7.122884 6.256772 8.280926 14.915692 7.130759 43 H 6.712478 6.093367 7.452643 14.704488 6.974863 44 H 3.262901 3.954969 4.085791 10.978686 4.118102 45 H 2.525563 4.187328 2.767146 9.223508 3.752844 46 H 5.648034 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546510 7.753032 48 H 6.086542 6.954891 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346644 19 C 10.395019 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411945 6.528226 6.146273 6.769012 22 C 9.269605 7.492037 7.594788 7.344567 7.885156 23 C 9.276114 7.683370 7.628821 7.543309 7.934235 24 C 8.393918 6.839674 6.597725 6.598998 6.872929 25 C 7.415359 5.641203 5.342534 5.237034 5.562492 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415383 2.666159 1.923663 2.470061 3.065416 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626129 6.565040 6.820628 6.312882 7.046718 38 H 10.104656 8.352790 8.556338 8.275264 8.863509 39 H 8.646904 7.296817 6.938833 7.074679 7.214809 40 H 6.870056 5.155185 4.626928 4.613643 4.791262 41 H 4.048354 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346361 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529386 7.903097 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546381 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769959 32 H 6.778149 7.957513 7.075130 8.929947 7.175040 33 H 5.731467 7.623100 7.225668 11.307619 8.093144 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752242 6.897213 42 H 7.643354 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885170 6.130637 45 H 2.556775 3.927373 3.540337 8.132687 4.485850 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482068 4.395357 9.435932 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030880 7.922142 6.712028 27 C 8.697884 9.605017 9.358669 8.136331 7.052384 28 C 10.081130 10.988223 10.717047 9.472514 8.413212 29 C 10.846604 11.853376 11.708249 10.518012 9.377274 30 C 10.332290 11.439229 11.457123 10.361440 9.131450 31 C 8.978970 10.109922 10.189647 9.146658 7.884821 32 H 7.951005 8.403068 8.135504 7.371899 6.861246 33 H 9.105935 10.073235 10.138287 9.240078 8.181401 34 H 5.102821 5.998501 5.846029 4.729601 3.535333 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662336 7.388232 6.405614 42 H 11.923660 12.919323 12.745113 11.534165 10.415428 43 H 11.065173 12.224309 12.324941 11.274799 10.012091 44 H 7.095142 8.253876 8.567168 7.791001 6.554634 45 H 5.426216 6.526793 6.825639 6.107240 4.917451 46 H 6.440601 7.428208 7.307460 6.150578 4.919996 47 H 6.779498 7.936322 8.091870 7.127215 5.814840 48 H 7.831909 8.934950 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175252 3.709731 4.123628 4.110888 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144237 8.173381 9.454825 10.592492 10.577929 40 H 5.893131 6.116823 7.454639 8.467371 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997353 4.938183 4.996111 4.060388 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992246 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762340 8.544099 5.215459 5.207899 37 H 9.150528 8.406407 9.278476 5.631176 6.818199 38 H 11.044686 9.158234 10.911220 7.021990 8.942649 39 H 9.440829 7.425747 9.519101 5.018928 8.084033 40 H 7.126595 6.496683 7.598534 2.751790 5.630510 41 H 3.369662 5.280068 4.272414 3.172680 4.523886 42 H 3.390750 7.977527 4.877964 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673268 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427318 6.271318 2.645510 3.063039 47 H 4.425964 8.601980 6.839897 3.873592 2.512081 48 H 3.062080 7.887297 5.749820 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803805 10.085506 7.323680 5.425293 42 H 11.096166 12.249441 13.921826 11.567022 9.485179 43 H 9.734942 11.177527 13.144235 11.543291 9.235504 44 H 6.030368 7.107134 9.061146 8.306128 6.113395 45 H 4.832732 5.528892 7.345073 6.678414 4.606677 46 H 5.806957 6.876196 8.453104 6.377289 4.041496 47 H 5.372178 6.964976 8.864997 7.545906 5.158567 48 H 6.702978 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494496 6.390396 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981175 4.904674 4.824806 48 H 3.557384 5.128038 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609746159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000019 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000045 0.000000764 0.000000332 2 9 0.000000316 0.000001122 0.000000679 3 9 -0.000000481 0.000000315 -0.000000138 4 8 -0.000000149 -0.000000040 -0.000000160 5 7 0.000000727 -0.000000079 0.000000283 6 7 0.000000838 -0.000000667 0.000000208 7 7 0.000000991 -0.000000538 0.000000365 8 7 -0.000000228 0.000000053 -0.000000040 9 7 -0.000000445 -0.000002053 -0.000001198 10 6 0.000000977 -0.000000830 0.000000196 11 6 0.000000940 -0.000000107 0.000000467 12 6 0.000000509 0.000000134 0.000000361 13 6 0.000000055 0.000000385 0.000000143 14 6 -0.000000215 0.000000650 0.000000197 15 6 -0.000000651 0.000000825 0.000000004 16 6 -0.000000110 0.000000465 0.000000110 17 6 0.000000027 0.000000307 0.000000080 18 6 -0.000000107 -0.000000061 -0.000000028 19 6 -0.000000132 -0.000001875 -0.000000789 20 6 -0.000000191 -0.000000468 -0.000000290 21 6 -0.000000038 -0.000000595 -0.000000425 22 6 -0.000000178 -0.000000988 -0.000000480 23 6 -0.000000409 -0.000001246 -0.000000811 24 6 -0.000000465 -0.000001143 -0.000000953 25 6 -0.000000473 -0.000000729 -0.000000543 26 6 -0.000000016 0.000000523 0.000000237 27 6 -0.000000223 0.000000331 -0.000000004 28 6 -0.000000292 0.000000502 0.000000107 29 6 -0.000000128 0.000000902 0.000000320 30 6 0.000000075 0.000001100 0.000000512 31 6 0.000000098 0.000000920 0.000000495 32 1 0.000001076 -0.000001175 0.000000079 33 1 0.000000949 0.000000178 0.000000650 34 1 -0.000000178 -0.000000170 -0.000000122 35 1 -0.000000047 0.000000960 0.000000408 36 1 0.000000053 0.000000309 0.000000170 37 1 0.000000169 -0.000000419 -0.000000108 38 1 0.000000069 -0.000001159 -0.000000466 39 1 -0.000000611 -0.000001387 -0.000000952 40 1 -0.000000536 -0.000000633 -0.000000570 41 1 -0.000000357 0.000000031 -0.000000193 42 1 -0.000000180 0.000001030 0.000000362 43 1 0.000000186 0.000001400 0.000000740 44 1 0.000000662 0.000000472 0.000000575 45 1 0.000000555 0.000000072 0.000000362 46 1 -0.000000835 0.000000545 -0.000000231 47 1 -0.000000830 0.000001057 0.000000010 48 1 -0.000000720 0.000001012 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000617 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 0.000000038 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.23D-11 DEPred=-5.57D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.90148399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.388473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979599 6.699422 2 9 0 -1.992926 10.817312 2.790001 3 9 0 2.391727 9.344674 -0.041138 4 8 0 1.083766 8.428161 4.480960 5 7 0 1.110810 11.214837 5.090538 6 7 0 2.125986 10.941471 5.938220 7 7 0 2.680489 12.652125 4.565146 8 7 0 -0.489387 7.380079 6.492346 9 7 0 3.766336 4.199556 11.972103 10 6 0 3.039763 11.828162 5.583317 11 6 0 1.458909 12.232386 4.281690 12 6 0 -0.109654 10.439070 5.114310 13 6 0 -0.053140 9.196321 4.182762 14 6 0 -1.352560 8.344641 4.379810 15 6 0 -1.369925 7.119544 3.456019 16 6 0 -1.475388 7.895766 5.810363 17 6 0 -2.183656 7.277681 8.054403 18 6 0 -0.864064 7.030346 7.772206 19 6 0 2.981156 4.681604 11.262028 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110592 6.362730 10.063660 22 6 0 0.820021 5.786837 10.912813 23 6 0 2.016296 5.273468 10.389819 24 6 0 2.265851 5.345436 9.012162 25 6 0 1.325412 5.920738 8.171871 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284527 1.974891 28 6 0 1.303371 9.709077 0.659853 29 6 0 0.339654 10.492829 0.044276 30 6 0 -0.778886 10.860408 0.785720 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997564 11.885218 6.083291 33 1 0 0.800378 12.633063 3.523750 34 1 0 0.898006 7.980125 5.330226 35 1 0 -2.210836 8.979659 4.144128 36 1 0 -2.733849 7.070064 8.960986 37 1 0 -1.020665 6.776113 10.485701 38 1 0 0.630841 5.739558 11.979780 39 1 0 3.190765 4.948372 8.607662 40 1 0 1.513877 5.969561 7.105303 41 1 0 1.961106 8.671648 2.422044 42 1 0 0.462838 10.805722 -0.986423 43 1 0 -1.565311 11.471709 0.356972 44 1 0 -0.941795 11.087776 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490342 6.497006 3.635660 47 1 0 -2.265409 6.519776 3.637627 48 1 0 -1.371611 7.427552 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447152 3.883771 5.610023 2.852697 0.000000 6 N 5.939293 5.185763 6.194602 3.086512 1.350509 7 N 7.633130 5.325269 5.678068 4.516468 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385323 9 N 9.349188 12.699401 13.140766 9.010799 10.179485 10 C 7.219429 5.844005 6.182407 4.074447 2.083232 11 C 6.595976 4.017803 5.281654 3.827867 1.345665 12 C 4.088686 3.015327 5.833803 2.422631 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715532 3.808568 5.597440 2.963711 5.059360 16 C 1.737196 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525984 4.976861 5.927832 18 C 2.543211 6.359073 8.775229 4.071883 5.348031 19 C 8.188816 11.582903 12.241455 7.976194 9.179794 20 C 3.982842 7.642765 9.471578 4.748526 6.060818 21 C 4.699233 8.734563 10.828690 6.071164 7.054552 22 C 6.073791 9.959841 11.624005 6.958081 7.965339 23 C 6.764638 10.225717 11.203594 6.762863 8.012624 24 C 6.297180 9.316324 9.898080 5.606453 7.152840 25 C 4.981850 7.997020 8.961801 4.468600 6.129286 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844186 3.617350 2.352990 4.949820 5.155651 30 C 6.931966 2.343692 3.610253 4.800009 4.714661 31 C 5.611591 1.354404 4.068872 3.688157 3.682265 32 H 8.007344 6.918971 6.822148 4.796762 3.125431 33 H 6.776530 3.411435 5.104344 4.321778 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257539 10.605829 6.040633 6.851344 37 H 4.423417 8.746450 11.360293 6.573797 7.304330 38 H 6.770047 10.822189 12.672808 7.979100 8.813099 39 H 7.122440 9.755014 9.734869 5.794657 7.480973 40 H 4.926428 7.377004 7.951957 3.621724 5.633352 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125087 43 H 7.374415 2.555528 4.510091 5.769582 5.443736 44 H 4.150505 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772740 2.721004 2.044632 46 H 4.208451 4.651660 5.471231 2.630914 5.190211 47 H 3.463493 4.388796 6.572843 3.945898 5.962667 48 H 4.611366 3.467378 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195211 11.291058 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976980 0.000000 11 C 2.203530 1.322417 5.676948 11.357510 2.087278 12 C 2.435019 3.603345 3.376478 10.049087 3.473956 13 C 3.297843 4.422841 2.970391 10.011487 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733746 15 C 5.743678 6.945895 3.172146 10.364902 6.792777 16 C 4.718321 6.437766 1.305080 8.894081 5.991817 17 C 6.039420 8.044841 2.306741 7.760518 7.355083 18 C 5.253646 7.379261 1.378673 6.862442 6.561261 19 C 8.261972 10.414789 6.486625 1.163221 9.128225 20 C 5.644378 7.883938 2.462906 5.393102 6.870768 21 C 6.556401 8.807967 3.732662 4.832395 7.737517 22 C 7.281646 9.533436 4.877858 3.510317 8.356339 23 C 7.207982 9.424040 5.089847 2.592210 8.192311 24 C 6.386258 8.563620 4.252127 3.510804 7.374392 25 C 5.553185 7.756047 2.871232 4.833460 6.673625 26 C 4.022935 4.382452 4.426895 11.345025 4.658956 27 C 4.396834 4.502877 5.181691 11.508517 4.787240 28 C 5.482394 5.080284 6.531170 12.821389 5.634365 29 C 6.175017 5.529948 7.207921 13.914758 6.305130 30 C 5.915497 5.427852 6.690447 13.789893 6.207701 31 C 4.908431 4.873104 5.365947 12.571721 5.433825 32 H 2.101074 2.151185 6.371525 9.685090 1.081949 33 H 3.232397 2.149346 6.170081 12.300228 3.147146 34 H 3.262998 5.058673 1.906682 8.162999 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932965 3.350806 7.717451 8.208699 37 H 6.923236 9.125735 4.073563 5.635904 8.126724 38 H 8.111461 10.342217 5.835936 3.493279 9.153620 39 H 6.646571 8.714937 4.891961 3.494491 7.516714 40 H 5.143602 7.243620 2.525539 5.647321 6.242433 41 H 4.188409 4.577619 4.923456 10.698695 4.595729 42 H 7.122862 6.256764 8.280926 14.915694 7.130736 43 H 6.712463 6.093351 7.452642 14.704487 6.974844 44 H 3.262904 3.954965 4.085783 10.978678 4.118102 45 H 2.525569 4.187327 2.767143 9.223500 3.752847 46 H 5.648028 6.985957 2.990063 9.638147 6.684028 47 H 6.642925 7.932711 3.470417 10.546509 7.753033 48 H 6.086533 6.954894 4.179174 11.326855 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522562 1.504346 2.481245 17 C 7.214620 4.789572 4.817663 3.915578 4.672504 18 C 6.681402 4.387818 4.270030 3.670743 4.346645 19 C 10.395031 8.971954 8.927801 8.919857 9.263328 20 C 7.400798 5.369039 5.282672 4.933504 5.478244 21 C 8.387334 6.411912 6.528208 6.146267 6.769018 22 C 9.269578 7.492009 7.594773 7.344562 7.885160 23 C 9.276123 7.683364 7.628819 7.543308 7.934234 24 C 8.393962 6.839692 6.597737 6.599001 6.872922 25 C 7.415405 5.641224 5.342549 5.237038 5.562485 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752901 3.588085 2.534632 3.622768 3.664270 28 C 4.416897 4.729875 3.809715 4.770087 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601942 4.874274 5.925681 34 H 4.415400 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131703 5.747478 5.876954 4.951735 5.671631 37 H 8.626063 6.564985 6.820598 6.312871 7.046727 38 H 10.104608 8.352749 8.556315 8.275257 8.863517 39 H 8.646978 7.296851 6.938856 7.074686 7.214798 40 H 6.870137 5.155232 4.626961 4.613651 4.791247 41 H 4.048375 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056584 43 H 5.012778 5.081097 4.701141 5.099711 5.346364 44 H 2.716853 1.091089 2.189667 2.811059 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091922 4.227434 2.788686 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865289 6.247887 5.756033 10.290126 6.762853 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875478 8.224540 7.967912 12.730615 9.097340 31 C 4.534388 6.862917 6.616150 11.491485 7.769957 32 H 6.778158 7.957522 7.075143 8.929975 7.175057 33 H 5.731465 7.623083 7.225662 11.307628 8.093142 34 H 2.422942 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741411 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784553 4.035310 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627037 9.876250 44 H 3.379663 5.139470 5.008727 9.885162 6.130625 45 H 2.556775 3.927363 3.540327 8.132678 4.485839 46 H 2.766980 4.796046 4.187498 8.573709 5.083856 47 H 2.690402 4.482077 4.395361 9.435932 5.582075 48 H 3.436364 5.706833 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036263 9.077172 9.030879 7.922155 6.712042 27 C 8.697870 9.605005 9.358669 8.136345 7.052400 28 C 10.081117 10.988211 10.717048 9.472529 8.413228 29 C 10.846589 11.853363 11.708249 10.518026 9.377288 30 C 10.332274 11.439215 11.457122 10.361452 9.131464 31 C 8.978952 10.109907 10.189645 9.146669 7.884834 32 H 7.950985 8.403054 8.135529 7.371964 6.861310 33 H 9.105897 10.073205 10.138293 9.240119 8.181442 34 H 5.102807 5.998490 5.846028 4.729614 3.535350 35 H 6.804425 8.074361 8.403163 7.546262 6.171285 36 H 2.932182 4.252799 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247261 9.039765 8.662338 7.388248 6.405631 42 H 11.923646 12.919311 12.745114 11.534179 10.415442 43 H 11.065156 12.224294 12.324939 11.274810 10.012103 44 H 7.095105 8.253844 8.567158 7.791014 6.554650 45 H 5.426178 6.526761 6.825630 6.107254 4.917470 46 H 6.440608 7.428213 7.307458 6.150569 4.919986 47 H 6.779513 7.936335 8.091870 7.127203 5.814827 48 H 7.831912 8.934953 8.934952 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626962 5.615415 6.434900 7.196440 7.206175 33 H 3.175273 3.709766 4.123664 4.110913 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340640 9.143677 10.514310 11.166369 10.527561 38 H 10.055498 10.629002 12.014580 12.850472 12.390214 39 H 8.144261 8.173408 9.454852 10.592517 10.577952 40 H 5.893163 6.116856 7.454670 8.467399 8.313499 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726376 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470693 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042233 4.992266 0.000000 35 H 2.835494 7.123683 4.774897 3.474305 0.000000 36 H 7.861100 8.762349 8.544077 5.215458 5.207899 37 H 9.150497 8.406354 9.278406 5.631152 6.818187 38 H 11.044664 9.158196 10.911169 7.021972 8.942641 39 H 9.440852 7.425847 9.519170 5.018951 8.084041 40 H 7.126622 6.496784 7.598609 2.751829 5.630518 41 H 3.369662 5.280049 4.272454 3.172681 4.523886 42 H 3.390750 7.977496 4.877988 6.933499 6.066761 43 H 2.136516 7.994204 4.119916 6.556854 4.579254 44 H 2.813418 5.156332 2.673257 3.645018 2.556160 45 H 4.109557 4.603398 3.784962 2.558643 3.023079 46 H 4.246822 7.427316 6.271338 2.645507 3.063039 47 H 4.425966 8.601980 6.839905 3.873590 2.512080 48 H 3.062083 7.887289 5.749836 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312178 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302974 4.960223 4.307014 0.000000 40 H 4.764226 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803782 10.085488 7.323709 5.425329 42 H 11.096165 12.249414 13.921805 11.567048 9.485207 43 H 9.734938 11.177496 13.144212 11.543313 9.235529 44 H 6.030350 7.107075 9.061101 8.306158 6.113434 45 H 4.832722 5.528832 7.345027 6.678444 4.606722 46 H 5.806963 6.876206 8.453113 6.377274 4.041475 47 H 5.372188 6.964999 8.865016 7.545886 5.158538 48 H 6.702984 8.111893 9.923973 8.087153 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566480 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766646 4.410675 47 H 4.896082 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609111528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000030 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000102 0.000000748 0.000000353 2 9 0.000000338 0.000001114 0.000000682 3 9 -0.000000479 0.000000303 -0.000000126 4 8 -0.000000164 -0.000000074 -0.000000036 5 7 0.000000788 -0.000000223 0.000000414 6 7 0.000000660 -0.000000562 0.000000132 7 7 0.000001168 -0.000000541 0.000000382 8 7 -0.000000093 0.000000056 -0.000000080 9 7 -0.000000366 -0.000002107 -0.000001134 10 6 0.000000988 -0.000000766 0.000000180 11 6 0.000000875 -0.000000165 0.000000432 12 6 0.000000528 0.000000276 0.000000384 13 6 -0.000000020 0.000000224 0.000000196 14 6 -0.000000157 0.000000677 0.000000171 15 6 -0.000000715 0.000000846 -0.000000025 16 6 -0.000000303 0.000000513 0.000000152 17 6 -0.000000046 0.000000305 0.000000159 18 6 -0.000000149 -0.000000014 -0.000000145 19 6 -0.000000547 -0.000001607 -0.000001135 20 6 -0.000000181 -0.000000469 -0.000000395 21 6 0.000000001 -0.000000677 -0.000000183 22 6 -0.000000054 -0.000001071 -0.000000524 23 6 -0.000000200 -0.000001360 -0.000000762 24 6 -0.000000441 -0.000001161 -0.000000631 25 6 -0.000000373 -0.000000722 -0.000000563 26 6 -0.000000028 0.000000532 0.000000182 27 6 -0.000000252 0.000000320 0.000000046 28 6 -0.000000274 0.000000536 0.000000004 29 6 -0.000000135 0.000000878 0.000000336 30 6 0.000000045 0.000001097 0.000000587 31 6 0.000000112 0.000000920 0.000000443 32 1 0.000001061 -0.000001175 0.000000088 33 1 0.000000955 0.000000193 0.000000609 34 1 -0.000000169 -0.000000101 -0.000000232 35 1 -0.000000023 0.000000960 0.000000416 36 1 -0.000000010 0.000000324 0.000000147 37 1 0.000000135 -0.000000465 -0.000000105 38 1 0.000000025 -0.000001174 -0.000000527 39 1 -0.000000643 -0.000001327 -0.000000979 40 1 -0.000000506 -0.000000613 -0.000000576 41 1 -0.000000360 0.000000027 -0.000000177 42 1 -0.000000181 0.000001035 0.000000355 43 1 0.000000198 0.000001399 0.000000730 44 1 0.000000672 0.000000468 0.000000635 45 1 0.000000554 0.000000036 0.000000308 46 1 -0.000000814 0.000000536 -0.000000221 47 1 -0.000000806 0.000001063 0.000000005 48 1 -0.000000717 0.000000986 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000616 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 0.000000036 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= 0.00D+00 DEPred=-1.39D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.80046861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.371655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979603 6.699427 2 9 0 -1.992928 10.817316 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083763 8.428165 4.480961 5 7 0 1.110817 11.214836 5.090536 6 7 0 2.125980 10.941475 5.938236 7 7 0 2.680517 12.652100 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766342 4.199562 11.972101 10 6 0 3.039770 11.828152 5.583328 11 6 0 1.458936 12.232367 4.281675 12 6 0 -0.109653 10.439078 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344649 4.379814 15 6 0 -1.369934 7.119551 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981161 4.681609 11.262026 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063656 22 6 0 0.820003 5.786794 10.912808 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265875 5.345485 9.012168 25 6 0 1.325434 5.920786 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044271 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885207 6.083314 33 1 0 0.800418 12.633037 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020703 6.776031 10.485695 38 1 0 0.630805 5.739478 11.979770 39 1 0 3.190805 4.948456 8.607671 40 1 0 1.513915 5.969642 7.105314 41 1 0 1.961098 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471706 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251482 10.115237 6.146727 46 1 0 -0.490352 6.497011 3.635663 47 1 0 -2.265418 6.519785 3.637637 48 1 0 -1.371623 7.427557 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194627 3.086518 1.350509 7 N 7.633137 5.325282 5.678063 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140763 9.010799 10.179479 10 C 7.219427 5.844015 6.182426 4.074443 2.083232 11 C 6.595988 4.017813 5.281637 3.827848 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715527 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582906 12.241451 7.976193 9.179789 20 C 3.982842 7.642769 9.471577 4.748526 6.060818 21 C 4.699232 8.734582 10.828701 6.071180 7.054585 22 C 6.073791 9.959857 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203591 6.762863 8.012620 24 C 6.297183 9.316315 9.898064 5.606438 7.152806 25 C 4.981852 7.997009 8.961784 4.468582 6.129248 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918982 6.822178 4.796762 3.125431 33 H 6.776549 3.411446 5.104303 4.321752 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423416 8.746482 11.360316 6.573824 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813143 39 H 7.122443 9.754994 9.734841 5.794630 7.480915 40 H 4.926433 7.376980 7.951926 3.621684 5.633282 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443743 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208447 4.651657 5.471227 2.630916 5.190208 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611362 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195200 11.291037 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976959 0.000000 11 C 2.203530 1.322417 5.676941 11.357497 2.087278 12 C 2.435019 3.603345 3.376480 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364903 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760520 7.355079 18 C 5.253640 7.379257 1.378673 6.862442 6.561253 19 C 8.261961 10.414770 6.486625 1.163221 9.128205 20 C 5.644370 7.883930 2.462906 5.393102 6.870757 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281667 9.533459 4.877861 3.510317 8.356359 23 C 7.207973 9.424024 5.089848 2.592209 8.192293 24 C 6.386214 8.563564 4.252124 3.510804 7.374336 25 C 5.553139 7.755992 2.871228 4.833460 6.673568 26 C 4.022950 4.382451 4.426895 11.345025 4.658967 27 C 4.396855 4.502871 5.181690 11.508515 4.787254 28 C 5.482417 5.080283 6.531170 12.821387 5.634384 29 C 6.175038 5.529954 7.207921 13.914757 6.305151 30 C 5.915513 5.427863 6.690447 13.789893 6.207719 31 C 4.908444 4.873113 5.365948 12.571722 5.433838 32 H 2.101074 2.151185 6.371511 9.685062 1.081949 33 H 3.232397 2.149346 6.170076 12.300218 3.147146 34 H 3.262998 5.058656 1.906681 8.163000 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909618 8.932973 3.350806 7.717456 8.208696 37 H 6.923289 9.125799 4.073571 5.635903 8.126781 38 H 8.111501 10.342263 5.835941 3.493278 9.153662 39 H 6.646503 8.714848 4.891956 3.494492 7.516626 40 H 5.143522 7.243527 2.525531 5.647320 6.242340 41 H 4.188430 4.577606 4.923454 10.698693 4.595740 42 H 7.122884 6.256771 8.280926 14.915692 7.130758 43 H 6.712478 6.093366 7.452643 14.704488 6.974862 44 H 3.262901 3.954969 4.085790 10.978685 4.118102 45 H 2.525562 4.187328 2.767145 9.223508 3.752844 46 H 5.648034 6.985946 2.990065 9.638148 6.684027 47 H 6.642927 7.932706 3.470418 10.546509 7.753032 48 H 6.086542 6.954891 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346644 19 C 10.395020 8.971958 8.927802 8.919858 9.263329 20 C 7.400797 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269605 7.492037 7.594788 7.344567 7.885155 23 C 9.276114 7.683370 7.628821 7.543309 7.934235 24 C 8.393918 6.839674 6.597725 6.598998 6.872928 25 C 7.415360 5.641203 5.342535 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874269 5.925668 34 H 4.415384 2.666159 1.923663 2.470061 3.065416 35 H 4.905732 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747489 5.876957 4.951734 5.671625 37 H 8.626128 6.565039 6.820628 6.312882 7.046718 38 H 10.104656 8.352790 8.556337 8.275263 8.863509 39 H 8.646905 7.296817 6.938833 7.074679 7.214808 40 H 6.870057 5.155185 4.626928 4.613643 4.791262 41 H 4.048354 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764677 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529386 7.903097 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769959 32 H 6.778149 7.957513 7.075130 8.929948 7.175041 33 H 5.731467 7.623100 7.225668 11.307619 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752242 6.897213 42 H 7.643354 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627039 9.876253 44 H 3.379671 5.139486 5.008740 9.885170 6.130636 45 H 2.556775 3.927373 3.540336 8.132686 4.485849 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482069 4.395356 9.435932 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030880 7.922142 6.712028 27 C 8.697884 9.605017 9.358669 8.136331 7.052384 28 C 10.081130 10.988223 10.717047 9.472514 8.413213 29 C 10.846604 11.853375 11.708249 10.518013 9.377274 30 C 10.332290 11.439229 11.457123 10.361440 9.131450 31 C 8.978970 10.109922 10.189647 9.146658 7.884821 32 H 7.951006 8.403069 8.135505 7.371900 6.861247 33 H 9.105935 10.073235 10.138288 9.240079 8.181402 34 H 5.102821 5.998501 5.846029 4.729601 3.535333 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039776 8.662336 7.388232 6.405614 42 H 11.923660 12.919323 12.745113 11.534165 10.415428 43 H 11.065173 12.224309 12.324941 11.274799 10.012091 44 H 7.095141 8.253875 8.567167 7.791001 6.554634 45 H 5.426215 6.526793 6.825639 6.107239 4.917451 46 H 6.440600 7.428207 7.307459 6.150577 4.919995 47 H 6.779498 7.936322 8.091870 7.127214 5.814840 48 H 7.831908 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196467 7.206198 33 H 3.175252 3.709731 4.123628 4.110887 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144237 8.173382 9.454826 10.592492 10.577929 40 H 5.893132 6.116824 7.454640 8.467371 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992246 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762340 8.544098 5.215459 5.207898 37 H 9.150528 8.406407 9.278476 5.631176 6.818199 38 H 11.044686 9.158234 10.911220 7.021990 8.942649 39 H 9.440829 7.425749 9.519102 5.018928 8.084033 40 H 7.126595 6.496685 7.598535 2.751790 5.630510 41 H 3.369662 5.280068 4.272415 3.172680 4.523885 42 H 3.390750 7.977527 4.877963 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813417 5.156330 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558644 3.023074 46 H 4.246819 7.427318 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873591 2.512081 48 H 3.062080 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085506 7.323680 5.425293 42 H 11.096166 12.249441 13.921825 11.567023 9.485179 43 H 9.734941 11.177526 13.144235 11.543291 9.235505 44 H 6.030367 7.107133 9.061145 8.306128 6.113395 45 H 4.832732 5.528892 7.345072 6.678414 4.606677 46 H 5.806958 6.876195 8.453104 6.377288 4.041495 47 H 5.372178 6.964976 8.864997 7.545905 5.158566 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904674 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609870419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000031 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000006 0.000000745 0.000000344 2 9 0.000000293 0.000001127 0.000000695 3 9 -0.000000506 0.000000326 -0.000000122 4 8 -0.000000117 -0.000000041 -0.000000214 5 7 0.000000541 0.000000002 0.000000117 6 7 0.000001059 -0.000000758 0.000000418 7 7 0.000000797 -0.000000662 0.000000386 8 7 -0.000000151 0.000000017 -0.000000029 9 7 -0.000000367 -0.000002101 -0.000001125 10 6 0.000000981 -0.000000742 0.000000104 11 6 0.000001207 0.000000067 0.000000450 12 6 0.000000424 0.000000003 0.000000346 13 6 0.000000086 0.000000402 0.000000159 14 6 -0.000000204 0.000000643 0.000000201 15 6 -0.000000639 0.000000815 0.000000007 16 6 -0.000000220 0.000000525 0.000000021 17 6 0.000000041 0.000000317 0.000000032 18 6 -0.000000187 -0.000000091 0.000000135 19 6 -0.000000421 -0.000001700 -0.000001056 20 6 -0.000000195 -0.000000457 -0.000000282 21 6 -0.000000022 -0.000000598 -0.000000418 22 6 -0.000000024 -0.000001050 -0.000000537 23 6 -0.000000321 -0.000001302 -0.000000696 24 6 -0.000000483 -0.000001162 -0.000000811 25 6 -0.000000431 -0.000000763 -0.000000514 26 6 -0.000000014 0.000000516 0.000000269 27 6 -0.000000166 0.000000324 -0.000000065 28 6 -0.000000308 0.000000506 0.000000112 29 6 -0.000000118 0.000000891 0.000000337 30 6 0.000000114 0.000001097 0.000000455 31 6 0.000000057 0.000000957 0.000000486 32 1 0.000001036 -0.000001187 0.000000071 33 1 0.000000945 0.000000144 0.000000680 34 1 -0.000000197 -0.000000186 -0.000000078 35 1 -0.000000055 0.000000969 0.000000405 36 1 0.000000085 0.000000310 0.000000156 37 1 0.000000162 -0.000000404 -0.000000116 38 1 0.000000057 -0.000001145 -0.000000500 39 1 -0.000000645 -0.000001374 -0.000000960 40 1 -0.000000546 -0.000000628 -0.000000600 41 1 -0.000000357 0.000000031 -0.000000188 42 1 -0.000000183 0.000001026 0.000000377 43 1 0.000000183 0.000001397 0.000000748 44 1 0.000000652 0.000000499 0.000000548 45 1 0.000000553 0.000000067 0.000000416 46 1 -0.000000834 0.000000545 -0.000000230 47 1 -0.000000836 0.000001059 0.000000015 48 1 -0.000000720 0.000001023 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000052 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= 0.00D+00 DEPred=-1.37D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.86963739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 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2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.253779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979603 6.699423 2 9 0 -1.992926 10.817309 2.790001 3 9 0 2.391731 9.344677 -0.041136 4 8 0 1.083768 8.428161 4.480961 5 7 0 1.110807 11.214840 5.090537 6 7 0 2.125987 10.941475 5.938214 7 7 0 2.680478 12.652137 4.565143 8 7 0 -0.489386 7.380077 6.492346 9 7 0 3.766331 4.199546 11.972102 10 6 0 3.039759 11.828172 5.583310 11 6 0 1.458898 12.232394 4.281691 12 6 0 -0.109655 10.439069 5.114311 13 6 0 -0.053138 9.196320 4.182763 14 6 0 -1.352557 8.344639 4.379810 15 6 0 -1.369920 7.119542 3.456020 16 6 0 -1.475387 7.895765 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030346 7.772207 19 6 0 2.981153 4.681596 11.262027 20 6 0 0.123594 6.433522 8.681911 21 6 0 -0.110586 6.362740 10.063662 22 6 0 0.820026 5.786845 10.912815 23 6 0 2.016294 5.273463 10.389818 24 6 0 2.265843 5.345419 9.012161 25 6 0 1.325406 5.920723 8.171869 26 6 0 0.072060 9.645870 2.730915 27 6 0 1.188591 9.284528 1.974893 28 6 0 1.303375 9.709079 0.659855 29 6 0 0.339656 10.492830 0.044277 30 6 0 -0.778884 10.860407 0.785721 31 6 0 -0.891555 10.436086 2.100028 32 1 0 3.997562 11.885230 6.083281 33 1 0 0.800362 12.633071 3.523755 34 1 0 0.898008 7.980125 5.330226 35 1 0 -2.210834 8.979656 4.144126 36 1 0 -2.733847 7.070070 8.960988 37 1 0 -1.020654 6.776135 10.485704 38 1 0 0.630850 5.739575 11.979783 39 1 0 3.190752 4.948343 8.607659 40 1 0 1.513866 5.969537 7.105300 41 1 0 1.961109 8.671650 2.422046 42 1 0 0.462841 10.805723 -0.986421 43 1 0 -1.565310 11.471707 0.356972 44 1 0 -0.941798 11.087772 4.836469 45 1 0 -0.251478 10.115225 6.146732 46 1 0 -0.490337 6.497004 3.635662 47 1 0 -2.265404 6.519773 3.637627 48 1 0 -1.371605 7.427549 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447148 3.883768 5.610021 2.852700 0.000000 6 N 5.939294 5.185760 6.194595 3.086512 1.350510 7 N 7.633126 5.325263 5.678069 4.516474 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385328 9 N 9.349188 12.699402 13.140768 9.010800 10.179494 10 C 7.219428 5.844000 6.182400 4.074451 2.083232 11 C 6.595970 4.017797 5.281658 3.827874 1.345665 12 C 4.088681 3.015327 5.833803 2.422631 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597441 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268818 17 C 1.714619 6.346594 9.525984 4.976861 5.927830 18 C 2.543211 6.359072 8.775229 4.071884 5.348033 19 C 8.188815 11.582904 12.241456 7.976194 9.179802 20 C 3.982842 7.642764 9.471579 4.748526 6.060822 21 C 4.699233 8.734560 10.828687 6.071161 7.054548 22 C 6.073792 9.959838 11.624003 6.958078 7.965338 23 C 6.764638 10.225717 11.203595 6.762863 8.012631 24 C 6.297180 9.316328 9.898085 5.606458 7.152856 25 C 4.981849 7.997023 8.961806 4.468606 6.129302 26 C 5.268033 2.374853 3.627100 2.359879 3.018025 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683518 29 C 7.844184 3.617350 2.352990 4.949820 5.155648 30 C 6.931964 2.343692 3.610253 4.800010 4.714657 31 C 5.611589 1.354404 4.068872 3.688158 3.682262 32 H 8.007345 6.918966 6.822139 4.796764 3.125431 33 H 6.776521 3.411429 5.104354 4.321785 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250557 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257537 10.605829 6.040632 6.851341 37 H 4.423418 8.746442 11.360288 6.573791 7.304318 38 H 6.770047 10.822184 12.672803 7.979095 8.813092 39 H 7.122439 9.755020 9.734877 5.794665 7.480996 40 H 4.926427 7.377011 7.951966 3.621736 5.633377 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597852 5.994216 6.125084 43 H 7.374413 2.555528 4.510091 5.769582 5.443732 44 H 4.150497 2.316474 6.159693 3.361969 2.072169 45 H 3.497453 3.846194 6.772740 2.721003 2.044632 46 H 4.208454 4.651661 5.471233 2.630913 5.190212 47 H 3.463497 4.388796 6.572844 3.945898 5.962668 48 H 4.611369 3.467380 4.882061 3.365827 5.263453 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453178 6.446453 0.000000 9 N 9.195224 11.291076 7.632472 0.000000 10 C 1.321805 1.358184 5.750371 9.976999 0.000000 11 C 2.203531 1.322417 5.676952 11.357522 2.087277 12 C 2.435020 3.603345 3.376478 10.049090 3.473957 13 C 3.297842 4.422843 2.970392 10.011488 4.295834 14 C 4.612207 5.903750 2.477550 10.051254 5.733747 15 C 5.743678 6.945897 3.172144 10.364898 6.792778 16 C 4.718325 6.437767 1.305080 8.894081 5.991821 17 C 6.039423 8.044840 2.306741 7.760517 7.355086 18 C 5.253652 7.379265 1.378673 6.862441 6.561268 19 C 8.261985 10.414806 6.486624 1.163221 9.128243 20 C 5.644386 7.883946 2.462905 5.393101 6.870779 21 C 6.556401 8.807965 3.732661 4.832395 7.737517 22 C 7.281648 9.533438 4.877857 3.510317 8.356343 23 C 7.207994 9.424055 5.089847 2.592210 8.192327 24 C 6.386279 8.563645 4.252127 3.510803 7.374419 25 C 5.553206 7.756070 2.871233 4.833460 6.673650 26 C 4.022931 4.382451 4.426895 11.345026 4.658952 27 C 4.396828 4.502878 5.181691 11.508518 4.787235 28 C 5.482387 5.080283 6.531171 12.821390 5.634358 29 C 6.175010 5.529944 7.207922 13.914759 6.305123 30 C 5.915491 5.427846 6.690447 13.789894 6.207694 31 C 4.908427 4.873099 5.365947 12.571721 5.433819 32 H 2.101074 2.151185 6.371534 9.685113 1.081949 33 H 3.232397 2.149346 6.170084 12.300239 3.147145 34 H 3.263002 5.058680 1.906683 8.163000 4.411193 35 H 5.086797 6.131012 3.322074 10.947747 6.144430 36 H 6.909626 8.932963 3.350806 7.717450 8.208701 37 H 6.923227 9.125723 4.073561 5.635904 8.126715 38 H 8.111458 10.342213 5.835935 3.493278 9.153618 39 H 6.646600 8.714972 4.891962 3.494491 7.516750 40 H 5.143632 7.243653 2.525540 5.647321 6.242468 41 H 4.188404 4.577623 4.923457 10.698696 4.595727 42 H 7.122855 6.256758 8.280927 14.915695 7.130728 43 H 6.712457 6.093343 7.452642 14.704488 6.974836 44 H 3.262905 3.954964 4.085782 10.978680 4.118101 45 H 2.525571 4.187327 2.767143 9.223501 3.752848 46 H 5.648028 6.985961 2.990061 9.638142 6.684031 47 H 6.642926 7.932712 3.470416 10.546504 7.753034 48 H 6.086531 6.954895 4.179173 11.326851 6.993609 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393197 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918859 2.564192 1.534455 0.000000 16 C 5.454651 2.969529 2.522561 1.504346 2.481245 17 C 7.214617 4.789568 4.817662 3.915579 4.672506 18 C 6.681404 4.387816 4.270030 3.670743 4.346645 19 C 10.395042 8.971956 8.927801 8.919857 9.263324 20 C 7.400803 5.369039 5.282672 4.933504 5.478243 21 C 8.387330 6.411905 6.528204 6.146266 6.769018 22 C 9.269577 7.492005 7.594770 7.344561 7.885159 23 C 9.276133 7.683366 7.628820 7.543307 7.934231 24 C 8.393982 6.839700 6.597742 6.599001 6.872917 25 C 7.415423 5.641233 5.342554 5.237038 5.562480 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752905 3.588085 2.534632 3.622768 3.664271 28 C 4.416899 4.729875 3.809715 4.770088 4.655185 29 C 4.715343 5.090188 4.354571 5.125930 5.093301 30 C 4.371707 4.400237 3.851725 4.424440 4.633993 31 C 3.675732 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637874 7.643569 33 H 1.081054 2.858609 3.601945 4.874274 5.925683 34 H 4.415407 2.666160 1.923664 2.470062 3.065412 35 H 4.905728 2.736074 2.168892 1.093359 2.154217 36 H 8.131699 5.747474 5.876953 4.951735 5.671633 37 H 8.626049 6.564973 6.820590 6.312869 7.046729 38 H 10.104602 8.352741 8.556310 8.275255 8.863517 39 H 8.647006 7.296864 6.938864 7.074686 7.214792 40 H 6.870165 5.155247 4.626970 4.613652 4.791240 41 H 4.048381 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056585 43 H 5.012773 5.081097 4.701141 5.099710 5.346365 44 H 2.716851 1.091089 2.189667 2.811057 4.223243 45 H 3.299420 1.091275 2.177361 2.733014 4.179110 46 H 6.091926 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883060 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371908 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028507 2.502836 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452345 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944591 3.764675 2.452392 2.425339 25 C 4.161964 3.764126 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224538 7.967911 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491486 7.769957 32 H 6.778162 7.957527 7.075152 8.929997 7.175070 33 H 5.731463 7.623076 7.225661 11.307637 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828993 2.741413 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675959 3.408626 40 H 3.784554 4.035308 2.687867 4.592396 2.152636 41 H 4.887964 7.130614 6.268947 9.752245 6.897216 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787641 8.671975 13.627038 9.876250 44 H 3.379659 5.139463 5.008723 9.885163 6.130623 45 H 2.556775 3.927359 3.540326 8.132679 4.485838 46 H 2.766980 4.796048 4.187497 8.573704 5.083854 47 H 2.690402 4.482080 4.395361 9.435928 5.582074 48 H 3.436364 5.706835 5.403155 10.241442 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036260 9.077169 9.030880 7.922159 6.712047 27 C 8.697867 9.605003 9.358670 8.136350 7.052405 28 C 10.081114 10.988209 10.717049 9.472533 8.413233 29 C 10.846586 11.853360 11.708250 10.518031 9.377292 30 C 10.332271 11.439212 11.457122 10.361456 9.131468 31 C 8.978949 10.109904 10.189646 9.146674 7.884838 32 H 7.950988 8.403061 8.135549 7.371996 6.861338 33 H 9.105891 10.073202 10.138301 9.240136 8.181458 34 H 5.102804 5.998487 5.846029 4.729618 3.535355 35 H 6.804424 8.074361 8.403163 7.546263 6.171286 36 H 2.932184 4.252800 5.275717 5.289040 4.291997 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039763 8.662339 7.388253 6.405637 42 H 11.923642 12.919309 12.745115 11.534183 10.415447 43 H 11.065152 12.224291 12.324939 11.274814 10.012107 44 H 7.095096 8.253838 8.567158 7.791020 6.554655 45 H 5.426171 6.526755 6.825630 6.107261 4.917477 46 H 6.440607 7.428212 7.307454 6.150563 4.919980 47 H 6.779515 7.936335 8.091867 7.127196 5.814820 48 H 7.831912 8.934951 8.934949 7.822157 6.539944 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626958 5.615409 6.434891 7.196430 7.206166 33 H 3.175278 3.709775 4.123673 4.110918 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002186 5.059986 4.106896 36 H 7.302168 8.312332 9.600642 10.033416 9.220820 37 H 8.340633 9.143671 10.514304 11.166363 10.527555 38 H 10.055493 10.628998 12.014575 12.850468 12.390210 39 H 8.144269 8.173416 9.454860 10.592525 10.577959 40 H 5.893171 6.116866 7.454679 8.467407 8.313506 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060393 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726376 5.636930 5.956818 5.402242 48 H 2.666389 3.192214 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470687 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042239 4.992272 0.000000 35 H 2.835494 7.123683 4.774893 3.474305 0.000000 36 H 7.861099 8.762353 8.544069 5.215457 5.207899 37 H 9.150491 8.406347 9.278391 5.631146 6.818185 38 H 11.044659 9.158197 10.911161 7.021968 8.942640 39 H 9.440858 7.425889 9.519195 5.018958 8.084042 40 H 7.126630 6.496822 7.598634 2.751841 5.630520 41 H 3.369662 5.280045 4.272464 3.172681 4.523885 42 H 3.390750 7.977485 4.877993 6.933499 6.066760 43 H 2.136516 7.994195 4.119913 6.556855 4.579253 44 H 2.813419 5.156332 2.673254 3.645018 2.556158 45 H 4.109558 4.603399 3.784961 2.558642 3.023082 46 H 4.246823 7.427318 6.271343 2.645505 3.063039 47 H 4.425966 8.601982 6.839905 3.873589 2.512080 48 H 3.062084 7.887287 5.749838 3.741398 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312183 0.000000 38 H 4.712168 2.456459 0.000000 39 H 6.302971 4.960223 4.307014 0.000000 40 H 4.764223 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803776 10.085484 7.323717 5.425339 42 H 11.096164 12.249408 13.921800 11.567055 9.485215 43 H 9.734936 11.177489 13.144207 11.543320 9.235536 44 H 6.030342 7.107060 9.061091 8.306168 6.113445 45 H 4.832718 5.528818 7.345018 6.678455 4.606736 46 H 5.806965 6.876208 8.453113 6.377266 4.041465 47 H 5.372191 6.965005 8.865019 7.545876 5.158527 48 H 6.702986 8.111894 9.923973 8.087147 5.702619 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996550 4.538950 0.000000 45 H 4.566479 7.202008 6.089953 1.771774 0.000000 46 H 3.494501 6.390403 6.054176 4.766645 4.410674 47 H 4.896082 6.869826 5.981177 4.904669 4.824809 48 H 3.557383 5.128042 4.538494 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607902743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000034 0.000008 -0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3152 1521. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000104 0.000000746 0.000000371 2 9 0.000000351 0.000001112 0.000000673 3 9 -0.000000464 0.000000297 -0.000000135 4 8 -0.000000174 -0.000000069 -0.000000007 5 7 0.000000780 -0.000000346 0.000000520 6 7 0.000000570 -0.000000479 0.000000022 7 7 0.000001337 -0.000000512 0.000000431 8 7 -0.000000109 0.000000093 -0.000000161 9 7 -0.000000406 -0.000002082 -0.000001172 10 6 0.000000980 -0.000000763 0.000000175 11 6 0.000000787 -0.000000242 0.000000457 12 6 0.000000585 0.000000348 0.000000385 13 6 -0.000000038 0.000000226 0.000000198 14 6 -0.000000161 0.000000682 0.000000179 15 6 -0.000000727 0.000000849 -0.000000025 16 6 -0.000000255 0.000000456 0.000000242 17 6 -0.000000107 0.000000309 0.000000178 18 6 -0.000000141 0.000000024 -0.000000258 19 6 -0.000000452 -0.000001662 -0.000001045 20 6 -0.000000169 -0.000000474 -0.000000406 21 6 -0.000000035 -0.000000680 -0.000000118 22 6 -0.000000097 -0.000001057 -0.000000509 23 6 -0.000000183 -0.000001370 -0.000000757 24 6 -0.000000439 -0.000001152 -0.000000663 25 6 -0.000000342 -0.000000717 -0.000000627 26 6 -0.000000043 0.000000541 0.000000160 27 6 -0.000000282 0.000000319 0.000000084 28 6 -0.000000266 0.000000540 -0.000000017 29 6 -0.000000146 0.000000884 0.000000335 30 6 0.000000030 0.000001093 0.000000622 31 6 0.000000142 0.000000900 0.000000433 32 1 0.000001067 -0.000001175 0.000000090 33 1 0.000000921 0.000000223 0.000000558 34 1 -0.000000155 -0.000000101 -0.000000250 35 1 -0.000000014 0.000000952 0.000000418 36 1 -0.000000026 0.000000326 0.000000159 37 1 0.000000133 -0.000000473 -0.000000110 38 1 0.000000015 -0.000001177 -0.000000516 39 1 -0.000000630 -0.000001323 -0.000000989 40 1 -0.000000508 -0.000000606 -0.000000558 41 1 -0.000000359 0.000000024 -0.000000174 42 1 -0.000000179 0.000001036 0.000000347 43 1 0.000000199 0.000001399 0.000000726 44 1 0.000000679 0.000000459 0.000000655 45 1 0.000000565 0.000000043 0.000000266 46 1 -0.000000815 0.000000538 -0.000000220 47 1 -0.000000801 0.000001061 0.000000000 48 1 -0.000000717 0.000000980 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000052 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= -1.50D-11 DEPred=-2.25D-11 R= 6.66D-01 Trust test= 6.66D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.45608365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11250 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D12 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D13 0.03876 0.00000 0.00000 0.00000 0.00000 0.03876 D14 -1.55416 -0.00000 0.00000 -0.00002 -0.00002 -1.55418 D15 2.58287 -0.00000 0.00000 -0.00002 -0.00002 2.58285 D16 0.54444 -0.00000 0.00000 -0.00002 -0.00002 0.54441 D17 1.55516 -0.00000 0.00000 -0.00002 -0.00002 1.55513 D18 -0.59100 -0.00000 0.00000 -0.00003 -0.00003 -0.59103 D19 -2.62943 -0.00000 0.00000 -0.00003 -0.00003 -2.62946 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D24 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 -0.00849 0.00000 0.00000 0.00000 0.00000 -0.00849 D27 -3.12395 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01392 D29 -3.14154 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000038 0.000004 NO Predicted change in Energy=-2.656755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979604 6.699427 2 9 0 -1.992928 10.817317 2.789999 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428166 4.480961 5 7 0 1.110818 11.214835 5.090536 6 7 0 2.125979 10.941475 5.938238 7 7 0 2.680520 12.652097 4.565138 8 7 0 -0.489388 7.380089 6.492351 9 7 0 3.766343 4.199563 11.972100 10 6 0 3.039770 11.828151 5.583330 11 6 0 1.458939 12.232365 4.281673 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895776 5.810368 17 6 0 -2.183658 7.277683 8.054406 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110614 6.362681 10.063655 22 6 0 0.820001 5.786789 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265877 5.345490 9.012168 25 6 0 1.325436 5.920791 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860404 0.785716 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885206 6.083317 33 1 0 0.800422 12.633034 3.523716 34 1 0 0.898002 7.980132 5.330228 35 1 0 -2.210839 8.979670 4.144134 36 1 0 -2.733853 7.070065 8.960988 37 1 0 -1.020708 6.776021 10.485695 38 1 0 0.630802 5.739470 11.979769 39 1 0 3.190810 4.948466 8.607671 40 1 0 1.513919 5.969651 7.105315 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462829 10.805709 -0.986429 43 1 0 -1.565315 11.471706 0.356967 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490353 6.497012 3.635664 47 1 0 -2.265420 6.519785 3.637637 48 1 0 -1.371624 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852690 0.000000 6 N 5.939287 5.185770 6.194630 3.086519 1.350509 7 N 7.633138 5.325283 5.678062 4.516449 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140761 9.010798 10.179478 10 C 7.219427 5.844017 6.182428 4.074443 2.083233 11 C 6.595989 4.017814 5.281635 3.827846 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715527 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348033 19 C 8.188817 11.582906 12.241450 7.976193 9.179788 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734584 10.828702 6.071181 7.054588 22 C 6.073791 9.959858 11.624015 6.958095 7.965368 23 C 6.764639 10.225720 11.203590 6.762862 8.012619 24 C 6.297183 9.316313 9.898062 5.606436 7.152801 25 C 4.981853 7.997007 8.961782 4.468580 6.129244 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918984 6.822181 4.796762 3.125431 33 H 6.776551 3.411447 5.104298 4.321749 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746485 11.360319 6.573827 7.304396 38 H 6.770045 10.822215 12.672826 7.979121 8.813147 39 H 7.122444 9.754991 9.734837 5.794627 7.480908 40 H 4.926434 7.376977 7.951922 3.621680 5.633274 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651657 5.471226 2.630916 5.190208 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611362 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195198 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435019 3.603345 3.376481 10.049091 3.473956 13 C 3.297850 4.422835 2.970392 10.011488 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364903 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039413 8.044846 2.306741 7.760520 7.355078 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261959 10.414766 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556430 8.808000 3.732667 4.832395 7.737545 22 C 7.281669 9.533461 4.877862 3.510316 8.356360 23 C 7.207971 9.424021 5.089848 2.592209 8.192290 24 C 6.386209 8.563557 4.252124 3.510804 7.374329 25 C 5.553133 7.755985 2.871228 4.833460 6.673562 26 C 4.022952 4.382451 4.426895 11.345025 4.658968 27 C 4.396857 4.502871 5.181689 11.508514 4.787255 28 C 5.482420 5.080283 6.531169 12.821386 5.634386 29 C 6.175040 5.529955 7.207921 13.914756 6.305153 30 C 5.915515 5.427864 6.690447 13.789892 6.207721 31 C 4.908446 4.873113 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232397 2.149346 6.170076 12.300216 3.147146 34 H 3.262998 5.058654 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932972 3.350807 7.717456 8.208695 37 H 6.923294 9.125806 4.073573 5.635902 8.126787 38 H 8.111505 10.342268 5.835941 3.493278 9.153665 39 H 6.646495 8.714838 4.891955 3.494492 7.516616 40 H 5.143513 7.243517 2.525530 5.647320 6.242330 41 H 4.188433 4.577604 4.923453 10.698691 4.595741 42 H 7.122886 6.256772 8.280926 14.915691 7.130760 43 H 6.712479 6.093368 7.452643 14.704487 6.974864 44 H 3.262901 3.954970 4.085791 10.978685 4.118102 45 H 2.525561 4.187328 2.767146 9.223508 3.752843 46 H 5.648035 6.985945 2.990065 9.638148 6.684027 47 H 6.642927 7.932705 3.470417 10.546509 7.753032 48 H 6.086544 6.954890 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395018 8.971958 8.927801 8.919858 9.263328 20 C 7.400796 5.369047 5.282674 4.933505 5.478243 21 C 8.387372 6.411947 6.528227 6.146274 6.769012 22 C 9.269607 7.492040 7.594789 7.344567 7.885155 23 C 9.276113 7.683370 7.628821 7.543309 7.934235 24 C 8.393913 6.839672 6.597723 6.598998 6.872929 25 C 7.415355 5.641201 5.342533 5.237033 5.562493 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715337 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220194 6.637872 7.643572 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415382 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626135 6.565045 6.820631 6.312883 7.046717 38 H 10.104661 8.352794 8.556339 8.275264 8.863508 39 H 8.646897 7.296813 6.938830 7.074678 7.214809 40 H 6.870048 5.155180 4.626924 4.613642 4.791263 41 H 4.048351 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769960 32 H 6.778149 7.957511 7.075128 8.929944 7.175038 33 H 5.731467 7.623101 7.225669 11.307617 8.093144 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940760 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139487 5.008741 9.885170 6.130637 45 H 2.556775 3.927373 3.540337 8.132686 4.485850 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482068 4.395356 9.435932 5.582072 48 H 3.436364 5.706829 5.403154 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030880 7.922140 6.712026 27 C 8.697885 9.605018 9.358668 8.136328 7.052382 28 C 10.081131 10.988223 10.717046 9.472512 8.413210 29 C 10.846605 11.853376 11.708249 10.518010 9.377272 30 C 10.332292 11.439230 11.457123 10.361438 9.131449 31 C 8.978971 10.109923 10.189647 9.146656 7.884820 32 H 7.951007 8.403069 8.135501 7.371892 6.861240 33 H 9.105939 10.073238 10.138287 9.240073 8.181397 34 H 5.102822 5.998502 5.846029 4.729599 3.535331 35 H 6.804433 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388229 6.405611 42 H 11.923661 12.919324 12.745113 11.534163 10.415426 43 H 11.065175 12.224310 12.324940 11.274798 10.012090 44 H 7.095145 8.253878 8.567167 7.790999 6.554632 45 H 5.426219 6.526795 6.825639 6.107237 4.917448 46 H 6.440599 7.428207 7.307459 6.150578 4.919996 47 H 6.779497 7.936321 8.091870 7.127216 5.814841 48 H 7.831908 8.934949 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615438 6.434930 7.196470 7.206200 33 H 3.175249 3.709727 4.123623 4.110884 3.623960 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340672 9.143705 10.514338 11.166399 10.527594 38 H 10.055521 10.629023 12.014600 12.850494 12.390238 39 H 8.144234 8.173378 9.454822 10.592488 10.577926 40 H 5.893128 6.116820 7.454636 8.467367 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042225 4.992244 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762337 8.544100 5.215459 5.207898 37 H 9.150531 8.406412 9.278484 5.631178 6.818201 38 H 11.044688 9.158237 10.911225 7.021991 8.942650 39 H 9.440826 7.425738 9.519093 5.018925 8.084032 40 H 7.126592 6.496674 7.598526 2.751786 5.630509 41 H 3.369662 5.280070 4.272410 3.172680 4.523885 42 H 3.390750 7.977530 4.877960 6.933499 6.066762 43 H 2.136516 7.994229 4.119914 6.556854 4.579256 44 H 2.813417 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427318 6.271315 2.645510 3.063039 47 H 4.425965 8.601980 6.839895 3.873591 2.512081 48 H 3.062080 7.887298 5.749818 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323676 5.425289 42 H 11.096166 12.249444 13.921827 11.567019 9.485176 43 H 9.734942 11.177530 13.144237 11.543288 9.235502 44 H 6.030367 7.107139 9.061149 8.306124 6.113391 45 H 4.832732 5.528898 7.345076 6.678410 4.606672 46 H 5.806958 6.876194 8.453103 6.377289 4.041497 47 H 5.372178 6.964973 8.864995 7.545907 5.158569 48 H 6.702978 8.111887 9.923967 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610323792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000038 -0.000008 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2875 885. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2875 885. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000118 0.000000783 0.000000285 2 9 0.000000313 0.000001119 0.000000679 3 9 -0.000000477 0.000000320 -0.000000151 4 8 -0.000000170 -0.000000034 -0.000000205 5 7 0.000000814 0.000000064 0.000000209 6 7 0.000000861 -0.000000671 0.000000201 7 7 0.000000873 -0.000000419 0.000000195 8 7 -0.000000359 0.000000076 -0.000000018 9 7 -0.000000411 -0.000002075 -0.000001162 10 6 0.000000948 -0.000001021 0.000000361 11 6 0.000000911 -0.000000169 0.000000513 12 6 0.000000514 0.000000055 0.000000375 13 6 0.000000105 0.000000470 0.000000107 14 6 -0.000000244 0.000000642 0.000000217 15 6 -0.000000613 0.000000811 0.000000002 16 6 0.000000040 0.000000453 0.000000084 17 6 0.000000060 0.000000302 0.000000084 18 6 -0.000000062 -0.000000086 -0.000000009 19 6 -0.000000298 -0.000001778 -0.000000952 20 6 -0.000000214 -0.000000463 -0.000000252 21 6 -0.000000010 -0.000000597 -0.000000427 22 6 -0.000000011 -0.000001056 -0.000000545 23 6 -0.000000416 -0.000001245 -0.000000753 24 6 -0.000000505 -0.000001144 -0.000000843 25 6 -0.000000418 -0.000000780 -0.000000503 26 6 -0.000000013 0.000000510 0.000000258 27 6 -0.000000234 0.000000347 -0.000000011 28 6 -0.000000292 0.000000471 0.000000174 29 6 -0.000000133 0.000000918 0.000000290 30 6 0.000000075 0.000001109 0.000000480 31 6 0.000000116 0.000000904 0.000000550 32 1 0.000001105 -0.000001144 0.000000077 33 1 0.000000989 0.000000159 0.000000682 34 1 -0.000000185 -0.000000186 -0.000000084 35 1 -0.000000057 0.000000959 0.000000400 36 1 0.000000075 0.000000293 0.000000196 37 1 0.000000144 -0.000000403 -0.000000117 38 1 0.000000057 -0.000001159 -0.000000496 39 1 -0.000000634 -0.000001368 -0.000000949 40 1 -0.000000552 -0.000000615 -0.000000593 41 1 -0.000000355 0.000000039 -0.000000211 42 1 -0.000000179 0.000001027 0.000000363 43 1 0.000000181 0.000001400 0.000000741 44 1 0.000000659 0.000000479 0.000000541 45 1 0.000000542 0.000000084 0.000000380 46 1 -0.000000853 0.000000550 -0.000000238 47 1 -0.000000845 0.000001052 0.000000014 48 1 -0.000000723 0.000001018 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000043 Search for a local minimum. Step number 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= 0.00D+00 DEPred=-2.66D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.25584771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 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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 0.000029 0.000004 NO Predicted change in Energy=-1.513772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699424 2 9 0 -1.992926 10.817311 2.790001 3 9 0 2.391727 9.344672 -0.041138 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110810 11.214839 5.090537 6 7 0 2.125985 10.941475 5.938219 7 7 0 2.680488 12.652127 4.565142 8 7 0 -0.489386 7.380080 6.492347 9 7 0 3.766334 4.199549 11.972102 10 6 0 3.039762 11.828167 5.583314 11 6 0 1.458908 12.232387 4.281687 12 6 0 -0.109654 10.439071 5.114310 13 6 0 -0.053139 9.196322 4.182763 14 6 0 -1.352559 8.344641 4.379811 15 6 0 -1.369924 7.119544 3.456021 16 6 0 -1.475387 7.895768 5.810364 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981154 4.681599 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110593 6.362725 10.063660 22 6 0 0.820019 5.786831 10.912813 23 6 0 2.016295 5.273465 10.389818 24 6 0 2.265852 5.345437 9.012163 25 6 0 1.325414 5.920741 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188588 9.284526 1.974891 28 6 0 1.303371 9.709076 0.659853 29 6 0 0.339653 10.492827 0.044276 30 6 0 -0.778886 10.860406 0.785720 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997563 11.885224 6.083289 33 1 0 0.800376 12.633063 3.523746 34 1 0 0.898006 7.980127 5.330227 35 1 0 -2.210835 8.979659 4.144128 36 1 0 -2.733849 7.070069 8.960988 37 1 0 -1.020668 6.776106 10.485702 38 1 0 0.630837 5.739548 11.979779 39 1 0 3.190767 4.948374 8.607662 40 1 0 1.513880 5.969566 7.105304 41 1 0 1.961106 8.671648 2.422045 42 1 0 0.462837 10.805719 -0.986424 43 1 0 -1.565312 11.471707 0.356971 44 1 0 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6.346596 9.525984 4.976861 5.927833 18 C 2.543212 6.359073 8.775229 4.071884 5.348033 19 C 8.188816 11.582904 12.241455 7.976194 9.179800 20 C 3.982842 7.642765 9.471578 4.748526 6.060821 21 C 4.699233 8.734566 10.828691 6.071166 7.054559 22 C 6.073791 9.959843 11.624007 6.958083 7.965346 23 C 6.764638 10.225718 11.203594 6.762863 8.012629 24 C 6.297180 9.316324 9.898080 5.606453 7.152843 25 C 4.981850 7.997019 8.961800 4.468600 6.129287 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611590 1.354404 4.068872 3.688158 3.682265 32 H 8.007343 6.918970 6.822149 4.796763 3.125431 33 H 6.776528 3.411433 5.104342 4.321777 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250554 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257539 10.605829 6.040633 6.851344 37 H 4.423417 8.746453 11.360296 6.573800 7.304338 38 H 6.770047 10.822192 12.672810 7.979102 8.813107 39 H 7.122440 9.755013 9.734867 5.794656 7.480975 40 H 4.926429 7.377002 7.951955 3.621722 5.633351 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125087 43 H 7.374414 2.555528 4.510091 5.769582 5.443735 44 H 4.150503 2.316473 6.159692 3.361969 2.072169 45 H 3.497456 3.846193 6.772740 2.721004 2.044632 46 H 4.208452 4.651660 5.471231 2.630914 5.190211 47 H 3.463494 4.388796 6.572843 3.945898 5.962667 48 H 4.611367 3.467378 4.882060 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453174 6.446449 0.000000 9 N 9.195218 11.291067 7.632472 0.000000 10 C 1.321805 1.358184 5.750366 9.976989 0.000000 11 C 2.203531 1.322417 5.676950 11.357517 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297843 4.422841 2.970392 10.011489 4.295834 14 C 4.612207 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945895 3.172145 10.364899 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039421 8.044842 2.306741 7.760518 7.355084 18 C 5.253649 7.379264 1.378673 6.862441 6.561264 19 C 8.261979 10.414797 6.486625 1.163221 9.128234 20 C 5.644382 7.883942 2.462905 5.393102 6.870773 21 C 6.556409 8.807975 3.732663 4.832395 7.737525 22 C 7.281654 9.533445 4.877858 3.510316 8.356348 23 C 7.207989 9.424047 5.089847 2.592209 8.192319 24 C 6.386262 8.563623 4.252127 3.510803 7.374397 25 C 5.553188 7.756049 2.871232 4.833460 6.673628 26 C 4.022936 4.382451 4.426895 11.345026 4.658956 27 C 4.396835 4.502877 5.181691 11.508517 4.787240 28 C 5.482395 5.080284 6.531171 12.821389 5.634365 29 C 6.175017 5.529947 7.207921 13.914759 6.305130 30 C 5.915497 5.427851 6.690447 13.789894 6.207700 31 C 4.908431 4.873103 5.365947 12.571722 5.433824 32 H 2.101074 2.151185 6.371528 9.685101 1.081949 33 H 3.232397 2.149346 6.170082 12.300234 3.147146 34 H 3.263000 5.058674 1.906683 8.163000 4.411188 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909624 8.932966 3.350806 7.717451 8.208700 37 H 6.923245 9.125744 4.073564 5.635903 8.126734 38 H 8.111471 10.342228 5.835936 3.493278 9.153631 39 H 6.646574 8.714939 4.891960 3.494491 7.516717 40 H 5.143602 7.243619 2.525538 5.647320 6.242433 41 H 4.188411 4.577619 4.923456 10.698696 4.595730 42 H 7.122862 6.256762 8.280927 14.915694 7.130736 43 H 6.712462 6.093350 7.452642 14.704488 6.974843 44 H 3.262904 3.954965 4.085784 10.978682 4.118101 45 H 2.525569 4.187327 2.767144 9.223503 3.752847 46 H 5.648029 6.985957 2.990062 9.638143 6.684029 47 H 6.642926 7.932710 3.470416 10.546505 7.753033 48 H 6.086534 6.954894 4.179174 11.326852 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901286 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522562 1.504346 2.481245 17 C 7.214620 4.789572 4.817663 3.915578 4.672504 18 C 6.681404 4.387819 4.270031 3.670743 4.346644 19 C 10.395037 8.971957 8.927802 8.919857 9.263325 20 C 7.400802 5.369041 5.282672 4.933504 5.478243 21 C 8.387341 6.411916 6.528210 6.146268 6.769016 22 C 9.269585 7.492014 7.594775 7.344563 7.885158 23 C 9.276128 7.683368 7.628821 7.543307 7.934231 24 C 8.393965 6.839693 6.597737 6.599000 6.872920 25 C 7.415406 5.641225 5.342549 5.237037 5.562483 26 C 3.319385 2.518484 1.525002 2.538029 2.997902 27 C 3.752900 3.588085 2.534632 3.622768 3.664270 28 C 4.416896 4.729875 3.809715 4.770087 4.655184 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637874 7.643570 33 H 1.081054 2.858609 3.601941 4.874273 5.925679 34 H 4.415401 2.666160 1.923663 2.470062 3.065413 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131703 5.747478 5.876954 4.951734 5.671631 37 H 8.626071 6.564991 6.820601 6.312872 7.046725 38 H 10.104618 8.352755 8.556318 8.275257 8.863514 39 H 8.646979 7.296851 6.938856 7.074684 7.214796 40 H 6.870136 5.155230 4.626959 4.613650 4.791246 41 H 4.048375 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012777 5.081097 4.701141 5.099710 5.346364 44 H 2.716853 1.091089 2.189667 2.811059 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091922 4.227434 2.788686 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883058 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764128 2.486919 3.718334 1.402660 26 C 3.865288 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862917 6.616151 11.491486 7.769957 32 H 6.778159 7.957524 7.075146 8.929985 7.175063 33 H 5.731464 7.623082 7.225663 11.307633 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828995 2.741410 2.729874 4.583036 2.163414 38 H 6.866378 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408625 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787642 8.671976 13.627038 9.876251 44 H 3.379662 5.139469 5.008728 9.885165 6.130626 45 H 2.556775 3.927363 3.540329 8.132681 4.485841 46 H 2.766980 4.796046 4.187497 8.573705 5.083854 47 H 2.690402 4.482077 4.395359 9.435928 5.582073 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036265 9.077174 9.030880 7.922155 6.712042 27 C 8.697872 9.605007 9.358670 8.136345 7.052400 28 C 10.081118 10.988213 10.717048 9.472528 8.413227 29 C 10.846591 11.853365 11.708250 10.518026 9.377287 30 C 10.332276 11.439217 11.457123 10.361452 9.131463 31 C 8.978955 10.109909 10.189647 9.146669 7.884834 32 H 7.950994 8.403065 8.135538 7.371970 6.861314 33 H 9.105903 10.073211 10.138298 9.240121 8.181443 34 H 5.102808 5.998491 5.846029 4.729614 3.535350 35 H 6.804426 8.074362 8.403163 7.546262 6.171285 36 H 2.932182 4.252799 5.275718 5.289043 4.292000 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247263 9.039767 8.662338 7.388248 6.405631 42 H 11.923647 12.919313 12.745115 11.534178 10.415442 43 H 11.065158 12.224296 12.324940 11.274810 10.012102 44 H 7.095109 8.253848 8.567161 7.791015 6.554650 45 H 5.426183 6.526766 6.825633 6.107255 4.917470 46 H 6.440605 7.428211 7.307455 6.150567 4.919984 47 H 6.779510 7.936331 8.091867 7.127201 5.814825 48 H 7.831911 8.934951 8.934950 7.822160 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626962 5.615416 6.434901 7.196440 7.206175 33 H 3.175272 3.709765 4.123662 4.110911 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340643 9.143679 10.514313 11.166372 10.527565 38 H 10.055500 10.629005 12.014582 12.850475 12.390217 39 H 8.144260 8.173407 9.454851 10.592516 10.577951 40 H 5.893161 6.116854 7.454668 8.467397 8.313497 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726376 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470693 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042235 4.992266 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861100 8.762350 8.544077 5.215458 5.207899 37 H 9.150501 8.406365 9.278414 5.631154 6.818189 38 H 11.044666 9.158209 10.911177 7.021974 8.942642 39 H 9.440851 7.425851 9.519171 5.018950 8.084040 40 H 7.126620 6.496784 7.598607 2.751827 5.630517 41 H 3.369662 5.280051 4.272452 3.172681 4.523885 42 H 3.390750 7.977496 4.877986 6.933499 6.066760 43 H 2.136516 7.994203 4.119914 6.556854 4.579254 44 H 2.813419 5.156332 2.673258 3.645018 2.556160 45 H 4.109557 4.603397 3.784962 2.558643 3.023080 46 H 4.246822 7.427318 6.271337 2.645506 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062083 7.887289 5.749834 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312176 0.000000 38 H 4.712165 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803784 10.085490 7.323708 5.425327 42 H 11.096165 12.249417 13.921808 11.567047 9.485205 43 H 9.734937 11.177499 13.144215 11.543312 9.235528 44 H 6.030349 7.107080 9.061106 8.306158 6.113431 45 H 4.832722 5.528839 7.345033 6.678444 4.606720 46 H 5.806963 6.876204 8.453110 6.377272 4.041473 47 H 5.372188 6.964996 8.865013 7.545884 5.158537 48 H 6.702984 8.111892 9.923971 8.087150 5.702624 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766646 4.410675 47 H 4.896081 6.869825 5.981177 4.904670 4.824808 48 H 3.557383 5.128041 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608442649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000028 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2670 131. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3262 487. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000081 0.000000737 0.000000385 2 9 0.000000317 0.000001125 0.000000688 3 9 -0.000000483 0.000000305 -0.000000123 4 8 -0.000000151 -0.000000079 -0.000000038 5 7 0.000000690 -0.000000410 0.000000509 6 7 0.000000631 -0.000000476 0.000000045 7 7 0.000001357 -0.000000564 0.000000511 8 7 -0.000000118 0.000000084 -0.000000153 9 7 -0.000000419 -0.000002069 -0.000001184 10 6 0.000001002 -0.000000687 0.000000105 11 6 0.000000878 -0.000000181 0.000000476 12 6 0.000000543 0.000000315 0.000000385 13 6 -0.000000027 0.000000226 0.000000199 14 6 -0.000000170 0.000000699 0.000000177 15 6 -0.000000710 0.000000844 -0.000000016 16 6 -0.000000201 0.000000457 0.000000183 17 6 -0.000000112 0.000000299 0.000000188 18 6 -0.000000174 0.000000020 -0.000000195 19 6 -0.000000376 -0.000001718 -0.000000980 20 6 -0.000000165 -0.000000490 -0.000000350 21 6 -0.000000054 -0.000000657 -0.000000198 22 6 -0.000000144 -0.000001038 -0.000000496 23 6 -0.000000210 -0.000001354 -0.000000756 24 6 -0.000000425 -0.000001151 -0.000000740 25 6 -0.000000391 -0.000000700 -0.000000621 26 6 -0.000000046 0.000000539 0.000000190 27 6 -0.000000250 0.000000318 0.000000041 28 6 -0.000000275 0.000000540 -0.000000005 29 6 -0.000000141 0.000000883 0.000000347 30 6 0.000000057 0.000001092 0.000000578 31 6 0.000000136 0.000000911 0.000000426 32 1 0.000001018 -0.000001179 0.000000058 33 1 0.000000899 0.000000222 0.000000543 34 1 -0.000000161 -0.000000108 -0.000000232 35 1 -0.000000027 0.000000957 0.000000414 36 1 0.000000011 0.000000331 0.000000131 37 1 0.000000156 -0.000000467 -0.000000112 38 1 0.000000030 -0.000001176 -0.000000497 39 1 -0.000000617 -0.000001339 -0.000000980 40 1 -0.000000513 -0.000000610 -0.000000563 41 1 -0.000000350 0.000000021 -0.000000175 42 1 -0.000000180 0.000001032 0.000000360 43 1 0.000000198 0.000001398 0.000000733 44 1 0.000000668 0.000000470 0.000000630 45 1 0.000000557 0.000000037 0.000000301 46 1 -0.000000815 0.000000537 -0.000000220 47 1 -0.000000808 0.000001064 0.000000006 48 1 -0.000000718 0.000000990 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000617 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 0.000000042 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.00D-11 DEPred=-1.51D-11 R=-6.61D-01 Trust test=-6.61D-01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.10359007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000029 0.000004 NO Predicted change in Energy=-1.458489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699427 2 9 0 -1.992928 10.817317 2.789999 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125979 10.941474 5.938238 7 7 0 2.680520 12.652096 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766344 4.199565 11.972100 10 6 0 3.039771 11.828149 5.583331 11 6 0 1.458939 12.232364 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369936 7.119552 3.456025 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277682 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681611 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820001 5.786791 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265877 5.345491 9.012168 25 6 0 1.325436 5.920791 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885204 6.083317 33 1 0 0.800423 12.633034 3.523717 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020707 6.776023 10.485694 38 1 0 0.630802 5.739472 11.979769 39 1 0 3.190810 4.948466 8.607671 40 1 0 1.513919 5.969650 7.105315 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941788 11.087789 4.836459 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490354 6.497012 3.635663 47 1 0 -2.265420 6.519785 3.637637 48 1 0 -1.371625 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883778 5.610027 2.852690 0.000000 6 N 5.939288 5.185771 6.194630 3.086518 1.350509 7 N 7.633138 5.325284 5.678062 4.516449 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349189 12.699403 13.140761 9.010798 10.179476 10 C 7.219427 5.844017 6.182428 4.074443 2.083233 11 C 6.595990 4.017815 5.281636 3.827846 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976192 9.179786 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734583 10.828702 6.071181 7.054586 22 C 6.073791 9.959858 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203590 6.762862 8.012618 24 C 6.297183 9.316313 9.898062 5.606436 7.152800 25 C 4.981853 7.997007 8.961782 4.468580 6.129243 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918984 6.822181 4.796761 3.125431 33 H 6.776552 3.411448 5.104298 4.321749 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746484 11.360318 6.573826 7.304394 38 H 6.770045 10.822215 12.672826 7.979121 8.813145 39 H 7.122443 9.754991 9.734837 5.794627 7.480907 40 H 4.926434 7.376977 7.951922 3.621680 5.633274 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195195 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976953 0.000000 11 C 2.203530 1.322417 5.676940 11.357492 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297850 4.422835 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355078 18 C 5.253638 7.379256 1.378673 6.862442 6.561251 19 C 8.261957 10.414764 6.486625 1.163221 9.128199 20 C 5.644368 7.883927 2.462906 5.393102 6.870754 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281667 9.533459 4.877862 3.510316 8.356357 23 C 7.207969 9.424019 5.089848 2.592209 8.192288 24 C 6.386207 8.563555 4.252124 3.510804 7.374327 25 C 5.553132 7.755984 2.871228 4.833460 6.673560 26 C 4.022952 4.382451 4.426895 11.345024 4.658968 27 C 4.396857 4.502871 5.181689 11.508514 4.787255 28 C 5.482419 5.080283 6.531169 12.821385 5.634386 29 C 6.175040 5.529955 7.207921 13.914755 6.305153 30 C 5.915515 5.427864 6.690447 13.789892 6.207721 31 C 4.908446 4.873114 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371509 9.685054 1.081949 33 H 3.232396 2.149346 6.170075 12.300214 3.147146 34 H 3.262997 5.058654 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932973 3.350807 7.717456 8.208695 37 H 6.923292 9.125803 4.073572 5.635902 8.126785 38 H 8.111502 10.342265 5.835941 3.493278 9.153662 39 H 6.646494 8.714837 4.891956 3.494492 7.516615 40 H 5.143512 7.243516 2.525530 5.647320 6.242329 41 H 4.188432 4.577604 4.923454 10.698691 4.595741 42 H 7.122886 6.256772 8.280926 14.915691 7.130761 43 H 6.712479 6.093368 7.452643 14.704487 6.974864 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086543 6.954890 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395016 8.971957 8.927801 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387370 6.411946 6.528227 6.146273 6.769012 22 C 9.269605 7.492038 7.594788 7.344567 7.885156 23 C 9.276111 7.683369 7.628821 7.543309 7.934235 24 C 8.393912 6.839671 6.597723 6.598998 6.872930 25 C 7.415354 5.641200 5.342533 5.237033 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925667 34 H 4.415382 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626133 6.565044 6.820630 6.312882 7.046718 38 H 10.104658 8.352792 8.556339 8.275264 8.863509 39 H 8.646896 7.296812 6.938830 7.074679 7.214810 40 H 6.870048 5.155180 4.626925 4.613642 4.791264 41 H 4.048351 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853121 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778148 7.957511 7.075127 8.929941 7.175036 33 H 5.731467 7.623101 7.225668 11.307616 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885169 6.130637 45 H 2.556775 3.927373 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922140 6.712026 27 C 8.697885 9.605017 9.358668 8.136329 7.052382 28 C 10.081131 10.988223 10.717046 9.472512 8.413210 29 C 10.846604 11.853376 11.708248 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361438 9.131449 31 C 8.978971 10.109922 10.189647 9.146656 7.884820 32 H 7.951005 8.403067 8.135498 7.371890 6.861238 33 H 9.105937 10.073236 10.138285 9.240073 8.181396 34 H 5.102821 5.998502 5.846028 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388229 6.405611 42 H 11.923661 12.919324 12.745112 11.534163 10.415426 43 H 11.065174 12.224310 12.324940 11.274798 10.012090 44 H 7.095144 8.253877 8.567167 7.790999 6.554632 45 H 5.426218 6.526794 6.825638 6.107237 4.917448 46 H 6.440600 7.428208 7.307460 6.150579 4.919997 47 H 6.779497 7.936322 8.091871 7.127216 5.814842 48 H 7.831908 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434930 7.196470 7.206200 33 H 3.175250 3.709727 4.123624 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143704 10.514337 11.166399 10.527593 38 H 10.055520 10.629023 12.014600 12.850494 12.390238 39 H 8.144234 8.173378 9.454822 10.592489 10.577926 40 H 5.893129 6.116820 7.454636 8.467368 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544100 5.215459 5.207898 37 H 9.150530 8.406409 9.278481 5.631178 6.818200 38 H 11.044688 9.158234 10.911222 7.021991 8.942649 39 H 9.440826 7.425736 9.519093 5.018925 8.084032 40 H 7.126593 6.496673 7.598526 2.751786 5.630509 41 H 3.369662 5.280070 4.272410 3.172680 4.523885 42 H 3.390750 7.977530 4.877961 6.933499 6.066762 43 H 2.136516 7.994229 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427318 6.271316 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085506 7.323676 5.425289 42 H 11.096166 12.249443 13.921826 11.567019 9.485176 43 H 9.734942 11.177529 13.144237 11.543289 9.235502 44 H 6.030368 7.107138 9.061148 8.306124 6.113391 45 H 4.832732 5.528896 7.345075 6.678410 4.606672 46 H 5.806957 6.876195 8.453104 6.377290 4.041498 47 H 5.372178 6.964974 8.864996 7.545908 5.158570 48 H 6.702978 8.111888 9.923968 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610564177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3557 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000098 0.000000779 0.000000299 2 9 0.000000315 0.000001117 0.000000685 3 9 -0.000000480 0.000000318 -0.000000145 4 8 -0.000000166 -0.000000035 -0.000000187 5 7 0.000000813 0.000000052 0.000000210 6 7 0.000000879 -0.000000704 0.000000257 7 7 0.000000843 -0.000000495 0.000000245 8 7 -0.000000308 0.000000069 -0.000000022 9 7 -0.000000408 -0.000002078 -0.000001161 10 6 0.000000955 -0.000000949 0.000000297 11 6 0.000000940 -0.000000094 0.000000456 12 6 0.000000486 0.000000073 0.000000372 13 6 0.000000087 0.000000419 0.000000124 14 6 -0.000000224 0.000000650 0.000000208 15 6 -0.000000629 0.000000810 -0.000000004 16 6 -0.000000005 0.000000463 0.000000100 17 6 0.000000046 0.000000306 0.000000078 18 6 -0.000000085 -0.000000074 -0.000000030 19 6 -0.000000318 -0.000001764 -0.000000965 20 6 -0.000000208 -0.000000461 -0.000000269 21 6 -0.000000005 -0.000000611 -0.000000388 22 6 -0.000000018 -0.000001057 -0.000000542 23 6 -0.000000405 -0.000001250 -0.000000767 24 6 -0.000000495 -0.000001148 -0.000000817 25 6 -0.000000402 -0.000000779 -0.000000511 26 6 -0.000000023 0.000000521 0.000000253 27 6 -0.000000224 0.000000340 -0.000000010 28 6 -0.000000288 0.000000482 0.000000147 29 6 -0.000000137 0.000000913 0.000000302 30 6 0.000000080 0.000001106 0.000000486 31 6 0.000000111 0.000000909 0.000000531 32 1 0.000001102 -0.000001157 0.000000091 33 1 0.000000985 0.000000153 0.000000683 34 1 -0.000000190 -0.000000174 -0.000000102 35 1 -0.000000054 0.000000961 0.000000402 36 1 0.000000063 0.000000297 0.000000193 37 1 0.000000141 -0.000000408 -0.000000113 38 1 0.000000056 -0.000001159 -0.000000502 39 1 -0.000000639 -0.000001366 -0.000000951 40 1 -0.000000547 -0.000000618 -0.000000592 41 1 -0.000000356 0.000000037 -0.000000205 42 1 -0.000000179 0.000001028 0.000000362 43 1 0.000000183 0.000001399 0.000000742 44 1 0.000000661 0.000000480 0.000000550 45 1 0.000000550 0.000000078 0.000000377 46 1 -0.000000847 0.000000548 -0.000000235 47 1 -0.000000839 0.000001055 0.000000013 48 1 -0.000000722 0.000001015 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000038 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= 1.41D-11 DEPred=-1.46D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.41774602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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0.00000 -0.00000 -0.00000 -3.14154 D30 0.92993 0.00000 0.00000 0.00001 0.00001 0.92994 D31 3.04440 0.00000 0.00000 0.00001 0.00001 3.04441 D32 -1.12462 0.00000 0.00000 0.00001 0.00001 -1.12462 D33 3.05823 0.00000 0.00000 0.00001 0.00001 3.05824 D34 -1.11049 0.00000 0.00000 0.00001 0.00001 -1.11048 D35 1.00367 0.00000 0.00000 0.00001 0.00001 1.00368 D36 -1.13816 0.00000 0.00000 0.00001 0.00001 -1.13816 D37 0.97630 0.00000 0.00000 0.00001 0.00001 0.97631 D38 3.09046 0.00000 0.00000 0.00001 0.00001 3.09047 D39 -1.05822 -0.00000 0.00000 0.00000 0.00000 -1.05822 D40 1.07149 0.00000 0.00000 0.00000 0.00000 1.07149 D41 3.13556 -0.00000 0.00000 0.00000 0.00000 3.13556 D42 3.11567 0.00000 0.00000 0.00000 0.00000 3.11568 D43 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03780 D44 1.02627 -0.00000 0.00000 0.00000 0.00000 1.02627 D45 1.00820 0.00000 0.00000 0.00000 0.00000 1.00820 D46 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D47 -1.08121 0.00000 0.00000 0.00000 0.00000 -1.08120 D48 -0.01075 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0.00000 0.00000 3.13960 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01522 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D102 0.01328 0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000025 0.000004 NO Predicted change in Energy=-1.115245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699424 2 9 0 -1.992926 10.817312 2.790001 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214839 5.090536 6 7 0 2.125985 10.941475 5.938221 7 7 0 2.680492 12.652124 4.565141 8 7 0 -0.489386 7.380081 6.492348 9 7 0 3.766334 4.199551 11.972102 10 6 0 3.039763 11.828165 5.583315 11 6 0 1.458911 12.232385 4.281685 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053139 9.196322 4.182763 14 6 0 -1.352559 8.344643 4.379812 15 6 0 -1.369925 7.119545 3.456022 16 6 0 -1.475388 7.895769 5.810365 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981155 4.681600 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362719 10.063660 22 6 0 0.820017 5.786825 10.912812 23 6 0 2.016295 5.273466 10.389818 24 6 0 2.265855 5.345444 9.012164 25 6 0 1.325416 5.920747 8.171873 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885222 6.083291 33 1 0 0.800382 12.633060 3.523743 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070068 8.960987 37 1 0 -1.020673 6.776095 10.485701 38 1 0 0.630832 5.739537 11.979778 39 1 0 3.190772 4.948386 8.607664 40 1 0 1.513885 5.969578 7.105306 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805717 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087778 4.836465 45 1 0 -0.251479 10.115230 6.146730 46 1 0 -0.490342 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637631 48 1 0 -1.371611 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883771 5.610024 2.852697 0.000000 6 N 5.939292 5.185763 6.194606 3.086513 1.350509 7 N 7.633131 5.325269 5.678067 4.516466 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385325 9 N 9.349188 12.699403 13.140767 9.010800 10.179490 10 C 7.219428 5.844005 6.182409 4.074448 2.083232 11 C 6.595977 4.017803 5.281652 3.827865 1.345665 12 C 4.088686 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976861 5.927834 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241455 7.976195 9.179799 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699232 8.734568 10.828693 6.071168 7.054563 22 C 6.073791 9.959845 11.624008 6.958085 7.965350 23 C 6.764638 10.225719 11.203594 6.762864 8.012628 24 C 6.297181 9.316323 9.898078 5.606451 7.152838 25 C 4.981850 7.997018 8.961798 4.468597 6.129282 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931966 2.343692 3.610253 4.800010 4.714661 31 C 5.611591 1.354404 4.068872 3.688158 3.682266 32 H 8.007343 6.918972 6.822152 4.796763 3.125431 33 H 6.776531 3.411435 5.104338 4.321774 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851345 37 H 4.423417 8.746457 11.360299 6.573804 7.304346 38 H 6.770046 10.822195 12.672812 7.979105 8.813113 39 H 7.122441 9.755010 9.734864 5.794652 7.480966 40 H 4.926429 7.376999 7.951951 3.621716 5.633341 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125088 43 H 7.374415 2.555528 4.510091 5.769582 5.443736 44 H 4.150506 2.316473 6.159692 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471231 2.630914 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446448 0.000000 9 N 9.195217 11.291064 7.632472 0.000000 10 C 1.321805 1.358184 5.750364 9.976986 0.000000 11 C 2.203531 1.322417 5.676949 11.357514 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039421 8.044843 2.306741 7.760518 7.355084 18 C 5.253648 7.379263 1.378673 6.862442 6.561263 19 C 8.261977 10.414794 6.486625 1.163221 9.128231 20 C 5.644381 7.883941 2.462906 5.393102 6.870772 21 C 6.556413 8.807979 3.732663 4.832395 7.737528 22 C 7.281657 9.533448 4.877859 3.510316 8.356351 23 C 7.207987 9.424045 5.089847 2.592209 8.192316 24 C 6.386255 8.563616 4.252126 3.510803 7.374389 25 C 5.553181 7.756041 2.871231 4.833460 6.673620 26 C 4.022937 4.382451 4.426895 11.345026 4.658957 27 C 4.396837 4.502876 5.181691 11.508517 4.787241 28 C 5.482397 5.080283 6.531171 12.821389 5.634367 29 C 6.175020 5.529948 7.207921 13.914759 6.305133 30 C 5.915498 5.427852 6.690447 13.789894 6.207703 31 C 4.908433 4.873104 5.365947 12.571722 5.433826 32 H 2.101074 2.151185 6.371526 9.685097 1.081949 33 H 3.232397 2.149346 6.170081 12.300233 3.147146 34 H 3.263000 5.058672 1.906683 8.163000 4.411187 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909624 8.932967 3.350806 7.717452 8.208700 37 H 6.923252 9.125753 4.073565 5.635903 8.126742 38 H 8.111477 10.342234 5.835937 3.493278 9.153637 39 H 6.646564 8.714927 4.891960 3.494491 7.516704 40 H 5.143590 7.243606 2.525537 5.647320 6.242420 41 H 4.188413 4.577617 4.923456 10.698696 4.595731 42 H 7.122865 6.256763 8.280927 14.915694 7.130739 43 H 6.712464 6.093352 7.452642 14.704488 6.974845 44 H 3.262904 3.954965 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648030 6.985956 2.990062 9.638144 6.684029 47 H 6.642926 7.932710 3.470416 10.546506 7.753033 48 H 6.086535 6.954893 4.179174 11.326853 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681404 4.387820 4.270031 3.670743 4.346644 19 C 10.395035 8.971957 8.927802 8.919857 9.263325 20 C 7.400802 5.369042 5.282673 4.933504 5.478243 21 C 8.387345 6.411920 6.528212 6.146269 6.769016 22 C 9.269589 7.492017 7.594777 7.344563 7.885158 23 C 9.276127 7.683368 7.628821 7.543308 7.934232 24 C 8.393959 6.839690 6.597736 6.599000 6.872921 25 C 7.415400 5.641222 5.342547 5.237036 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601940 4.874272 5.925678 34 H 4.415399 2.666159 1.923663 2.470061 3.065413 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626080 6.564998 6.820605 6.312873 7.046724 38 H 10.104624 8.352760 8.556321 8.275258 8.863513 39 H 8.646969 7.296846 6.938852 7.074684 7.214798 40 H 6.870125 5.155223 4.626954 4.613649 4.791248 41 H 4.048372 3.828854 2.726278 3.862662 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056584 43 H 5.012778 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778158 7.957523 7.075145 8.929981 7.175060 33 H 5.731465 7.623085 7.225664 11.307632 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521880 8.787643 8.671976 13.627038 9.876251 44 H 3.379663 5.139472 5.008730 9.885166 6.130628 45 H 2.556775 3.927365 3.540330 8.132682 4.485843 46 H 2.766980 4.796045 4.187497 8.573706 5.083854 47 H 2.690402 4.482075 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030880 7.922153 6.712040 27 C 8.697874 9.605008 9.358670 8.136343 7.052398 28 C 10.081120 10.988214 10.717048 9.472526 8.413225 29 C 10.846593 11.853366 11.708250 10.518024 9.377286 30 C 10.332278 11.439219 11.457123 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146668 7.884832 32 H 7.950997 8.403067 8.135535 7.371961 6.861305 33 H 9.105908 10.073215 10.138297 9.240115 8.181437 34 H 5.102810 5.998493 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388246 6.405628 42 H 11.923649 12.919314 12.745115 11.534177 10.415440 43 H 11.065160 12.224298 12.324940 11.274809 10.012101 44 H 7.095113 8.253852 8.567162 7.791013 6.554647 45 H 5.426188 6.526770 6.825634 6.107253 4.917467 46 H 6.440605 7.428210 7.307456 6.150568 4.919986 47 H 6.779508 7.936330 8.091868 7.127203 5.814827 48 H 7.831910 8.934951 8.934950 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434904 7.196443 7.206177 33 H 3.175269 3.709761 4.123658 4.110908 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340647 9.143683 10.514316 11.166376 10.527568 38 H 10.055503 10.629007 12.014585 12.850477 12.390220 39 H 8.144257 8.173404 9.454848 10.592513 10.577948 40 H 5.893156 6.116850 7.454664 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653386 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042234 4.992263 0.000000 35 H 2.835494 7.123683 4.774896 3.474304 0.000000 36 H 7.861101 8.762350 8.544080 5.215458 5.207899 37 H 9.150505 8.406372 9.278423 5.631158 6.818190 38 H 11.044669 9.158214 10.911184 7.021977 8.942643 39 H 9.440848 7.425837 9.519161 5.018947 8.084039 40 H 7.126617 6.496770 7.598597 2.751822 5.630516 41 H 3.369662 5.280053 4.272448 3.172681 4.523885 42 H 3.390750 7.977500 4.877983 6.933499 6.066760 43 H 2.136516 7.994206 4.119914 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427318 6.271335 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887290 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803787 10.085493 7.323704 5.425322 42 H 11.096165 12.249421 13.921810 11.567043 9.485201 43 H 9.734938 11.177503 13.144218 11.543309 9.235524 44 H 6.030352 7.107088 9.061112 8.306153 6.113426 45 H 4.832723 5.528847 7.345039 6.678440 4.606713 46 H 5.806962 6.876203 8.453109 6.377274 4.041477 47 H 5.372186 6.964993 8.865010 7.545887 5.158542 48 H 6.702983 8.111891 9.923970 8.087152 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766646 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608508358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3612 3446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2257 201. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000080 0.000000737 0.000000378 2 9 0.000000318 0.000001125 0.000000687 3 9 -0.000000484 0.000000307 -0.000000124 4 8 -0.000000149 -0.000000075 -0.000000051 5 7 0.000000671 -0.000000380 0.000000480 6 7 0.000000652 -0.000000493 0.000000060 7 7 0.000001327 -0.000000563 0.000000500 8 7 -0.000000124 0.000000076 -0.000000137 9 7 -0.000000411 -0.000002074 -0.000001176 10 6 0.000001001 -0.000000685 0.000000103 11 6 0.000000903 -0.000000177 0.000000487 12 6 0.000000536 0.000000294 0.000000382 13 6 -0.000000026 0.000000242 0.000000191 14 6 -0.000000169 0.000000699 0.000000179 15 6 -0.000000706 0.000000842 -0.000000013 16 6 -0.000000216 0.000000461 0.000000163 17 6 -0.000000086 0.000000297 0.000000172 18 6 -0.000000168 0.000000006 -0.000000153 19 6 -0.000000374 -0.000001719 -0.000000981 20 6 -0.000000168 -0.000000486 -0.000000349 21 6 -0.000000049 -0.000000650 -0.000000231 22 6 -0.000000149 -0.000001031 -0.000000493 23 6 -0.000000219 -0.000001350 -0.000000755 24 6 -0.000000429 -0.000001151 -0.000000761 25 6 -0.000000409 -0.000000699 -0.000000606 26 6 -0.000000042 0.000000537 0.000000195 27 6 -0.000000246 0.000000319 0.000000036 28 6 -0.000000277 0.000000536 0.000000005 29 6 -0.000000137 0.000000883 0.000000345 30 6 0.000000060 0.000001093 0.000000569 31 6 0.000000130 0.000000911 0.000000433 32 1 0.000001022 -0.000001179 0.000000060 33 1 0.000000904 0.000000215 0.000000556 34 1 -0.000000160 -0.000000118 -0.000000217 35 1 -0.000000029 0.000000957 0.000000414 36 1 0.000000015 0.000000330 0.000000134 37 1 0.000000158 -0.000000464 -0.000000111 38 1 0.000000033 -0.000001174 -0.000000495 39 1 -0.000000617 -0.000001343 -0.000000978 40 1 -0.000000513 -0.000000612 -0.000000564 41 1 -0.000000352 0.000000022 -0.000000176 42 1 -0.000000180 0.000001032 0.000000361 43 1 0.000000196 0.000001399 0.000000734 44 1 0.000000668 0.000000471 0.000000625 45 1 0.000000556 0.000000038 0.000000307 46 1 -0.000000816 0.000000538 -0.000000221 47 1 -0.000000810 0.000001063 0.000000006 48 1 -0.000000718 0.000000993 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000035 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= -3.18D-12 DEPred=-1.12D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.11415196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.750179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938237 7 7 0 2.680519 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766344 4.199565 11.972101 10 6 0 3.039770 11.828149 5.583330 11 6 0 1.458938 12.232365 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119552 3.456024 16 6 0 -1.475391 7.895774 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362685 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325435 5.920788 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885204 6.083316 33 1 0 0.800421 12.633036 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020705 6.776028 10.485695 38 1 0 0.630804 5.739477 11.979769 39 1 0 3.190807 4.948461 8.607671 40 1 0 1.513917 5.969646 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497012 3.635662 47 1 0 -2.265420 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883778 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633139 5.325283 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349189 12.699402 13.140762 9.010798 10.179476 10 C 7.219428 5.844016 6.182427 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827847 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543211 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976192 9.179786 20 C 3.982842 7.642768 9.471576 4.748526 6.060816 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965364 23 C 6.764639 10.225720 11.203590 6.762862 8.012618 24 C 6.297183 9.316314 9.898063 5.606437 7.152802 25 C 4.981852 7.997008 8.961783 4.468581 6.129245 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822179 4.796761 3.125431 33 H 6.776551 3.411447 5.104301 4.321751 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746482 11.360317 6.573825 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754992 9.734839 5.794628 7.480910 40 H 4.926433 7.376979 7.951924 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195196 11.291031 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976953 0.000000 11 C 2.203530 1.322417 5.676940 11.357493 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011487 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253638 7.379256 1.378673 6.862442 6.561251 19 C 8.261957 10.414765 6.486625 1.163221 9.128200 20 C 5.644368 7.883927 2.462906 5.393102 6.870754 21 C 6.556426 8.807996 3.732667 4.832395 7.737541 22 C 7.281665 9.533457 4.877861 3.510317 8.356356 23 C 7.207969 9.424020 5.089848 2.592209 8.192289 24 C 6.386210 8.563558 4.252124 3.510804 7.374330 25 C 5.553134 7.755987 2.871228 4.833460 6.673563 26 C 4.022951 4.382451 4.426895 11.345024 4.658967 27 C 4.396856 4.502871 5.181689 11.508514 4.787254 28 C 5.482418 5.080283 6.531169 12.821386 5.634384 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915514 5.427864 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571720 5.433839 32 H 2.101074 2.151185 6.371510 9.685055 1.081949 33 H 3.232396 2.149346 6.170076 12.300214 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350806 7.717456 8.208696 37 H 6.923289 9.125800 4.073572 5.635902 8.126781 38 H 8.111500 10.342262 5.835941 3.493278 9.153660 39 H 6.646497 8.714841 4.891956 3.494492 7.516619 40 H 5.143516 7.243522 2.525530 5.647320 6.242334 41 H 4.188431 4.577605 4.923454 10.698691 4.595740 42 H 7.122885 6.256772 8.280926 14.915691 7.130759 43 H 6.712479 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223506 3.752844 46 H 5.648034 6.985945 2.990065 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954891 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395016 8.971957 8.927801 8.919858 9.263330 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411944 6.528225 6.146273 6.769013 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276111 7.683369 7.628820 7.543309 7.934235 24 C 8.393914 6.839672 6.597724 6.598998 6.872930 25 C 7.415356 5.641201 5.342533 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626129 6.565040 6.820629 6.312882 7.046718 38 H 10.104655 8.352790 8.556337 8.275263 8.863509 39 H 8.646900 7.296814 6.938831 7.074679 7.214809 40 H 6.870052 5.155182 4.626926 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161962 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075128 8.929942 7.175037 33 H 5.731467 7.623101 7.225668 11.307616 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139487 5.008740 9.885168 6.130636 45 H 2.556776 3.927373 3.540336 8.132685 4.485848 46 H 2.766980 4.796041 4.187497 8.573711 5.083856 47 H 2.690400 4.482068 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136329 7.052383 28 C 10.081130 10.988222 10.717046 9.472513 8.413211 29 C 10.846604 11.853375 11.708248 10.518011 9.377273 30 C 10.332290 11.439229 11.457122 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884820 32 H 7.951003 8.403066 8.135500 7.371893 6.861242 33 H 9.105935 10.073234 10.138285 9.240075 8.181399 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388230 6.405612 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095141 8.253875 8.567166 7.790999 6.554633 45 H 5.426215 6.526792 6.825637 6.107237 4.917449 46 H 6.440601 7.428208 7.307460 6.150579 4.919997 47 H 6.779498 7.936323 8.091871 7.127216 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615437 6.434928 7.196469 7.206199 33 H 3.175251 3.709730 4.123627 4.110886 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629021 12.014599 12.850493 12.390236 39 H 8.144235 8.173380 9.454824 10.592490 10.577927 40 H 5.893130 6.116822 7.454638 8.467369 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207898 37 H 9.150528 8.406406 9.278477 5.631176 6.818199 38 H 11.044686 9.158232 10.911219 7.021990 8.942649 39 H 9.440828 7.425741 9.519096 5.018926 8.084033 40 H 7.126594 6.496678 7.598530 2.751788 5.630509 41 H 3.369662 5.280068 4.272413 3.172680 4.523885 42 H 3.390750 7.977528 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887297 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323678 5.425291 42 H 11.096166 12.249442 13.921825 11.567021 9.485178 43 H 9.734942 11.177527 13.144235 11.543290 9.235503 44 H 6.030368 7.107135 9.061145 8.306126 6.113393 45 H 4.832732 5.528893 7.345072 6.678411 4.606674 46 H 5.806958 6.876196 8.453105 6.377290 4.041497 47 H 5.372178 6.964975 8.864998 7.545908 5.158568 48 H 6.702979 8.111888 9.923968 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610502191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000080 0.000000775 0.000000309 2 9 0.000000317 0.000001117 0.000000684 3 9 -0.000000479 0.000000316 -0.000000143 4 8 -0.000000164 -0.000000038 -0.000000174 5 7 0.000000809 0.000000029 0.000000224 6 7 0.000000868 -0.000000699 0.000000258 7 7 0.000000864 -0.000000509 0.000000263 8 7 -0.000000281 0.000000069 -0.000000035 9 7 -0.000000410 -0.000002077 -0.000001164 10 6 0.000000957 -0.000000927 0.000000279 11 6 0.000000940 -0.000000088 0.000000447 12 6 0.000000487 0.000000090 0.000000372 13 6 0.000000079 0.000000398 0.000000134 14 6 -0.000000218 0.000000649 0.000000203 15 6 -0.000000637 0.000000813 -0.000000007 16 6 -0.000000031 0.000000469 0.000000112 17 6 0.000000030 0.000000310 0.000000084 18 6 -0.000000097 -0.000000067 -0.000000046 19 6 -0.000000326 -0.000001757 -0.000000968 20 6 -0.000000203 -0.000000462 -0.000000281 21 6 -0.000000007 -0.000000616 -0.000000364 22 6 -0.000000025 -0.000001056 -0.000000538 23 6 -0.000000388 -0.000001259 -0.000000769 24 6 -0.000000488 -0.000001150 -0.000000804 25 6 -0.000000396 -0.000000774 -0.000000521 26 6 -0.000000024 0.000000523 0.000000246 27 6 -0.000000225 0.000000338 -0.000000006 28 6 -0.000000287 0.000000489 0.000000133 29 6 -0.000000138 0.000000910 0.000000307 30 6 0.000000078 0.000001104 0.000000496 31 6 0.000000111 0.000000912 0.000000521 32 1 0.000001098 -0.000001161 0.000000092 33 1 0.000000979 0.000000157 0.000000676 34 1 -0.000000191 -0.000000165 -0.000000115 35 1 -0.000000052 0.000000961 0.000000404 36 1 0.000000056 0.000000299 0.000000188 37 1 0.000000141 -0.000000413 -0.000000113 38 1 0.000000054 -0.000001160 -0.000000503 39 1 -0.000000639 -0.000001364 -0.000000954 40 1 -0.000000544 -0.000000618 -0.000000590 41 1 -0.000000356 0.000000036 -0.000000202 42 1 -0.000000179 0.000001028 0.000000362 43 1 0.000000185 0.000001399 0.000000741 44 1 0.000000662 0.000000479 0.000000558 45 1 0.000000552 0.000000074 0.000000371 46 1 -0.000000844 0.000000547 -0.000000234 47 1 -0.000000835 0.000001056 0.000000012 48 1 -0.000000721 0.000001012 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000033 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= 1.14D-11 DEPred=-9.75D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.75640573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -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 0.000021 0.000004 NO Predicted change in Energy=-8.032498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699425 2 9 0 -1.992926 10.817312 2.790000 3 9 0 2.391724 9.344669 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110812 11.214839 5.090536 6 7 0 2.125985 10.941475 5.938222 7 7 0 2.680494 12.652122 4.565140 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766335 4.199552 11.972102 10 6 0 3.039764 11.828164 5.583316 11 6 0 1.458914 12.232383 4.281684 12 6 0 -0.109653 10.439073 5.114309 13 6 0 -0.053139 9.196323 4.182763 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369926 7.119546 3.456022 16 6 0 -1.475388 7.895770 5.810365 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110598 6.362716 10.063659 22 6 0 0.820015 5.786822 10.912812 23 6 0 2.016296 5.273466 10.389819 24 6 0 2.265857 5.345448 9.012164 25 6 0 1.325418 5.920751 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885220 6.083293 33 1 0 0.800385 12.633058 3.523741 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979662 4.144130 36 1 0 -2.733850 7.070067 8.960987 37 1 0 -1.020676 6.776088 10.485700 38 1 0 0.630829 5.739531 11.979777 39 1 0 3.190776 4.948393 8.607665 40 1 0 1.513888 5.969584 7.105307 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565312 11.471706 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251479 10.115231 6.146730 46 1 0 -0.490343 6.497007 3.635663 47 1 0 -2.265410 6.519778 3.637631 48 1 0 -1.371613 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447153 3.883772 5.610024 2.852696 0.000000 6 N 5.939292 5.185764 6.194608 3.086514 1.350509 7 N 7.633131 5.325271 5.678067 4.516465 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385324 9 N 9.349188 12.699403 13.140766 9.010800 10.179489 10 C 7.219428 5.844006 6.182411 4.074447 2.083232 11 C 6.595978 4.017804 5.281650 3.827863 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927834 18 C 2.543212 6.359074 8.775229 4.071884 5.348034 19 C 8.188816 11.582905 12.241454 7.976194 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699232 8.734569 10.828694 6.071170 7.054565 22 C 6.073791 9.959846 11.624009 6.958086 7.965351 23 C 6.764638 10.225719 11.203594 6.762863 8.012628 24 C 6.297181 9.316322 9.898076 5.606450 7.152835 25 C 4.981851 7.997017 8.961797 4.468596 6.129279 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682266 32 H 8.007343 6.918973 6.822154 4.796763 3.125431 33 H 6.776533 3.411436 5.104335 4.321772 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851346 37 H 4.423417 8.746460 11.360301 6.573806 7.304351 38 H 6.770046 10.822197 12.672813 7.979106 8.813116 39 H 7.122441 9.755009 9.734862 5.794650 7.480961 40 H 4.926430 7.376997 7.951948 3.621713 5.633335 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497458 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630915 5.190211 47 H 3.463491 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195215 11.291061 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976984 0.000000 11 C 2.203531 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039420 8.044843 2.306741 7.760518 7.355084 18 C 5.253648 7.379263 1.378673 6.862442 6.561262 19 C 8.261976 10.414792 6.486625 1.163221 9.128229 20 C 5.644380 7.883940 2.462906 5.393102 6.870770 21 C 6.556414 8.807981 3.732664 4.832395 7.737530 22 C 7.281659 9.533449 4.877859 3.510316 8.356352 23 C 7.207986 9.424043 5.089848 2.592209 8.192314 24 C 6.386251 8.563611 4.252126 3.510803 7.374384 25 C 5.553177 7.756037 2.871231 4.833460 6.673615 26 C 4.022938 4.382451 4.426895 11.345026 4.658958 27 C 4.396839 4.502875 5.181691 11.508517 4.787242 28 C 5.482399 5.080283 6.531170 12.821389 5.634369 29 C 6.175021 5.529948 7.207921 13.914759 6.305134 30 C 5.915500 5.427853 6.690447 13.789894 6.207704 31 C 4.908434 4.873105 5.365948 12.571722 5.433827 32 H 2.101074 2.151185 6.371525 9.685094 1.081949 33 H 3.232397 2.149346 6.170081 12.300231 3.147146 34 H 3.262999 5.058670 1.906683 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909624 8.932968 3.350806 7.717452 8.208700 37 H 6.923256 9.125758 4.073566 5.635903 8.126746 38 H 8.111479 10.342237 5.835937 3.493278 9.153640 39 H 6.646558 8.714919 4.891959 3.494491 7.516697 40 H 5.143583 7.243599 2.525536 5.647320 6.242412 41 H 4.188414 4.577616 4.923456 10.698695 4.595732 42 H 7.122867 6.256764 8.280926 14.915694 7.130740 43 H 6.712465 6.093353 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978683 4.118101 45 H 2.525567 4.187327 2.767144 9.223505 3.752847 46 H 5.648030 6.985955 2.990063 9.638145 6.684029 47 H 6.642926 7.932709 3.470416 10.546506 7.753033 48 H 6.086535 6.954893 4.179174 11.326853 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681404 4.387821 4.270031 3.670743 4.346644 19 C 10.395034 8.971958 8.927802 8.919857 9.263326 20 C 7.400801 5.369042 5.282673 4.933504 5.478243 21 C 8.387348 6.411923 6.528214 6.146269 6.769015 22 C 9.269591 7.492019 7.594778 7.344564 7.885157 23 C 9.276126 7.683368 7.628821 7.543308 7.934232 24 C 8.393955 6.839689 6.597735 6.599000 6.872922 25 C 7.415396 5.641220 5.342546 5.237036 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470061 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131707 5.747481 5.876955 4.951734 5.671629 37 H 8.626085 6.565003 6.820607 6.312874 7.046724 38 H 10.104627 8.352763 8.556323 8.275259 8.863513 39 H 8.646963 7.296843 6.938851 7.074683 7.214799 40 H 6.870118 5.155219 4.626952 4.613648 4.791250 41 H 4.048370 3.828854 2.726278 3.862662 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546380 30 C 5.875478 8.224540 7.967913 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778157 7.957522 7.075143 8.929978 7.175059 33 H 5.731465 7.623086 7.225665 11.307631 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139473 5.008731 9.885166 6.130629 45 H 2.556775 3.927365 3.540331 8.132683 4.485843 46 H 2.766980 4.796045 4.187497 8.573707 5.083854 47 H 2.690401 4.482074 4.395359 9.435929 5.582073 48 H 3.436364 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030880 7.922152 6.712039 27 C 8.697875 9.605009 9.358670 8.136342 7.052396 28 C 10.081121 10.988215 10.717048 9.472525 8.413224 29 C 10.846594 11.853367 11.708250 10.518023 9.377284 30 C 10.332279 11.439220 11.457123 10.361449 9.131460 31 C 8.978958 10.109912 10.189647 9.146667 7.884831 32 H 7.950998 8.403067 8.135532 7.371955 6.861299 33 H 9.105911 10.073217 10.138296 9.240112 8.181434 34 H 5.102811 5.998494 5.846029 4.729611 3.535346 35 H 6.804428 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247266 9.039769 8.662338 7.388244 6.405627 42 H 11.923650 12.919315 12.745114 11.534176 10.415439 43 H 11.065161 12.224299 12.324940 11.274808 10.012100 44 H 7.095116 8.253855 8.567162 7.791012 6.554646 45 H 5.426191 6.526772 6.825634 6.107252 4.917466 46 H 6.440604 7.428210 7.307456 6.150569 4.919987 47 H 6.779507 7.936329 8.091868 7.127204 5.814828 48 H 7.831910 8.934950 8.934950 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615420 6.434905 7.196445 7.206179 33 H 3.175268 3.709758 4.123655 4.110906 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340649 9.143685 10.514318 11.166378 10.527571 38 H 10.055505 10.629009 12.014586 12.850479 12.390222 39 H 8.144255 8.173401 9.454845 10.592511 10.577946 40 H 5.893154 6.116847 7.454662 8.467391 8.313491 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762349 8.544082 5.215458 5.207899 37 H 9.150507 8.406376 9.278429 5.631159 6.818191 38 H 11.044671 9.158217 10.911187 7.021978 8.942644 39 H 9.440846 7.425829 9.519155 5.018945 8.084038 40 H 7.126615 6.496762 7.598591 2.751819 5.630516 41 H 3.369662 5.280054 4.272445 3.172681 4.523885 42 H 3.390750 7.977502 4.877982 6.933499 6.066761 43 H 2.136516 7.994208 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246821 7.427318 6.271333 2.645507 3.063039 47 H 4.425965 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749831 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803789 10.085494 7.323701 5.425319 42 H 11.096165 12.249423 13.921812 11.567041 9.485199 43 H 9.734938 11.177506 13.144220 11.543307 9.235522 44 H 6.030353 7.107092 9.061115 8.306151 6.113423 45 H 4.832724 5.528851 7.345042 6.678437 4.606710 46 H 5.806961 6.876202 8.453109 6.377276 4.041479 47 H 5.372185 6.964991 8.865009 7.545889 5.158544 48 H 6.702982 8.111891 9.923970 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608567150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000018 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1397 188. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2224 1098. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000073 0.000000740 0.000000371 2 9 0.000000318 0.000001124 0.000000686 3 9 -0.000000484 0.000000308 -0.000000125 4 8 -0.000000148 -0.000000073 -0.000000061 5 7 0.000000671 -0.000000349 0.000000458 6 7 0.000000670 -0.000000508 0.000000075 7 7 0.000001295 -0.000000558 0.000000483 8 7 -0.000000132 0.000000072 -0.000000124 9 7 -0.000000406 -0.000002077 -0.000001171 10 6 0.000001000 -0.000000699 0.000000114 11 6 0.000000911 -0.000000174 0.000000489 12 6 0.000000534 0.000000277 0.000000380 13 6 -0.000000021 0.000000258 0.000000185 14 6 -0.000000171 0.000000696 0.000000181 15 6 -0.000000702 0.000000841 -0.000000011 16 6 -0.000000218 0.000000463 0.000000152 17 6 -0.000000070 0.000000296 0.000000161 18 6 -0.000000161 -0.000000002 -0.000000132 19 6 -0.000000376 -0.000001718 -0.000000985 20 6 -0.000000172 -0.000000482 -0.000000347 21 6 -0.000000045 -0.000000647 -0.000000249 22 6 -0.000000143 -0.000001031 -0.000000496 23 6 -0.000000229 -0.000001345 -0.000000755 24 6 -0.000000435 -0.000001151 -0.000000767 25 6 -0.000000414 -0.000000703 -0.000000596 26 6 -0.000000038 0.000000534 0.000000199 27 6 -0.000000244 0.000000320 0.000000032 28 6 -0.000000280 0.000000533 0.000000014 29 6 -0.000000135 0.000000884 0.000000342 30 6 0.000000061 0.000001094 0.000000564 31 6 0.000000125 0.000000913 0.000000440 32 1 0.000001027 -0.000001178 0.000000062 33 1 0.000000910 0.000000210 0.000000566 34 1 -0.000000160 -0.000000124 -0.000000206 35 1 -0.000000029 0.000000958 0.000000413 36 1 0.000000018 0.000000328 0.000000137 37 1 0.000000158 -0.000000460 -0.000000111 38 1 0.000000035 -0.000001173 -0.000000495 39 1 -0.000000618 -0.000001345 -0.000000976 40 1 -0.000000514 -0.000000614 -0.000000566 41 1 -0.000000353 0.000000023 -0.000000178 42 1 -0.000000180 0.000001032 0.000000361 43 1 0.000000195 0.000001399 0.000000734 44 1 0.000000668 0.000000472 0.000000621 45 1 0.000000556 0.000000041 0.000000312 46 1 -0.000000817 0.000000538 -0.000000222 47 1 -0.000000812 0.000001062 0.000000006 48 1 -0.000000718 0.000000995 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000030 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.05D-11 DEPred=-8.03D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.49855954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 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0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000020 0.000004 NO Predicted change in Energy=-6.849896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083762 8.428164 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938236 7 7 0 2.680517 12.652099 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199565 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458936 12.232367 4.281676 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344648 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362687 10.063656 22 6 0 0.820003 5.786796 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265875 5.345485 9.012168 25 6 0 1.325433 5.920785 8.171877 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188581 9.284521 1.974888 28 6 0 1.303363 9.709068 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885205 6.083314 33 1 0 0.800418 12.633037 3.523721 34 1 0 0.898002 7.980131 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020703 6.776033 10.485695 38 1 0 0.630806 5.739482 11.979770 39 1 0 3.190805 4.948456 8.607671 40 1 0 1.513914 5.969641 7.105313 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462830 10.805711 -0.986428 43 1 0 -1.565315 11.471708 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115236 6.146728 46 1 0 -0.490353 6.497011 3.635662 47 1 0 -2.265419 6.519785 3.637635 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194627 3.086517 1.350509 7 N 7.633138 5.325282 5.678063 4.516451 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699402 13.140762 9.010798 10.179477 10 C 7.219428 5.844015 6.182426 4.074443 2.083233 11 C 6.595989 4.017813 5.281638 3.827848 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179786 20 C 3.982842 7.642768 9.471576 4.748526 6.060816 21 C 4.699232 8.734581 10.828701 6.071179 7.054582 22 C 6.073791 9.959856 11.624014 6.958093 7.965363 23 C 6.764639 10.225720 11.203591 6.762862 8.012618 24 C 6.297183 9.316314 9.898064 5.606438 7.152804 25 C 4.981852 7.997008 8.961784 4.468582 6.129247 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007339 6.918982 6.822177 4.796761 3.125431 33 H 6.776550 3.411446 5.104304 4.321753 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851350 37 H 4.423416 8.746481 11.360316 6.573823 7.304387 38 H 6.770045 10.822212 12.672824 7.979119 8.813140 39 H 7.122443 9.754994 9.734841 5.794630 7.480914 40 H 4.926433 7.376980 7.951926 3.621684 5.633282 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195197 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011487 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760519 7.355080 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261958 10.414766 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556425 8.807995 3.732666 4.832395 7.737540 22 C 7.281664 9.533456 4.877861 3.510317 8.356355 23 C 7.207970 9.424021 5.089848 2.592209 8.192290 24 C 6.386212 8.563562 4.252124 3.510804 7.374334 25 C 5.553137 7.755990 2.871228 4.833460 6.673567 26 C 4.022950 4.382451 4.426895 11.345024 4.658966 27 C 4.396854 4.502871 5.181689 11.508514 4.787253 28 C 5.482416 5.080283 6.531169 12.821386 5.634383 29 C 6.175037 5.529954 7.207921 13.914756 6.305150 30 C 5.915513 5.427863 6.690447 13.789892 6.207719 31 C 4.908444 4.873113 5.365948 12.571720 5.433838 32 H 2.101074 2.151185 6.371511 9.685058 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058656 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350806 7.717455 8.208696 37 H 6.923286 9.125796 4.073571 5.635903 8.126778 38 H 8.111498 10.342260 5.835941 3.493278 9.153658 39 H 6.646501 8.714847 4.891956 3.494492 7.516624 40 H 5.143521 7.243527 2.525531 5.647320 6.242340 41 H 4.188430 4.577606 4.923454 10.698692 4.595739 42 H 7.122884 6.256771 8.280926 14.915691 7.130758 43 H 6.712478 6.093366 7.452642 14.704487 6.974862 44 H 3.262901 3.954970 4.085790 10.978683 4.118102 45 H 2.525563 4.187328 2.767145 9.223506 3.752844 46 H 5.648034 6.985946 2.990065 9.638150 6.684027 47 H 6.642927 7.932706 3.470418 10.546511 7.753032 48 H 6.086542 6.954891 4.179176 11.326858 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971956 8.927801 8.919858 9.263329 20 C 7.400795 5.369045 5.282674 4.933505 5.478244 21 C 8.387366 6.411942 6.528224 6.146273 6.769013 22 C 9.269602 7.492035 7.594787 7.344567 7.885156 23 C 9.276112 7.683368 7.628820 7.543309 7.934235 24 C 8.393917 6.839673 6.597724 6.598998 6.872929 25 C 7.415359 5.641203 5.342534 5.237034 5.562493 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415384 2.666159 1.923663 2.470062 3.065416 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131716 5.747489 5.876957 4.951734 5.671625 37 H 8.626126 6.565037 6.820627 6.312881 7.046719 38 H 10.104653 8.352787 8.556336 8.275263 8.863510 39 H 8.646904 7.296816 6.938833 7.074680 7.214809 40 H 6.870057 5.155185 4.626928 4.613643 4.791262 41 H 4.048354 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097341 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778150 7.957513 7.075129 8.929944 7.175039 33 H 5.731467 7.623100 7.225668 11.307617 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671978 13.627038 9.876252 44 H 3.379671 5.139487 5.008740 9.885168 6.130635 45 H 2.556776 3.927373 3.540336 8.132684 4.485848 46 H 2.766980 4.796042 4.187497 8.573711 5.083856 47 H 2.690400 4.482069 4.395357 9.435933 5.582073 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077185 9.030879 7.922142 6.712028 27 C 8.697883 9.605016 9.358668 8.136330 7.052384 28 C 10.081129 10.988222 10.717046 9.472514 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377274 30 C 10.332289 11.439228 11.457122 10.361439 9.131450 31 C 8.978969 10.109921 10.189647 9.146658 7.884821 32 H 7.951003 8.403065 8.135501 7.371898 6.861246 33 H 9.105933 10.073232 10.138286 9.240077 8.181401 34 H 5.102820 5.998500 5.846028 4.729601 3.535333 35 H 6.804431 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405614 42 H 11.923659 12.919322 12.745113 11.534165 10.415428 43 H 11.065172 12.224308 12.324940 11.274799 10.012091 44 H 7.095139 8.253873 8.567165 7.791000 6.554633 45 H 5.426213 6.526791 6.825637 6.107238 4.917450 46 H 6.440601 7.428209 7.307460 6.150579 4.919996 47 H 6.779499 7.936324 8.091871 7.127215 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626976 5.615435 6.434926 7.196467 7.206197 33 H 3.175252 3.709732 4.123629 4.110888 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340667 9.143702 10.514334 11.166395 10.527590 38 H 10.055518 10.629020 12.014598 12.850491 12.390235 39 H 8.144237 8.173381 9.454826 10.592492 10.577929 40 H 5.893132 6.116824 7.454640 8.467371 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992246 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762340 8.544098 5.215459 5.207899 37 H 9.150527 8.406404 9.278473 5.631175 6.818199 38 H 11.044685 9.158230 10.911216 7.021989 8.942648 39 H 9.440829 7.425747 9.519101 5.018927 8.084033 40 H 7.126596 6.496684 7.598535 2.751790 5.630510 41 H 3.369662 5.280067 4.272415 3.172680 4.523885 42 H 3.390750 7.977526 4.877964 6.933499 6.066762 43 H 2.136516 7.994226 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109556 4.603393 3.784968 2.558645 3.023074 46 H 4.246819 7.427317 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873592 2.512081 48 H 3.062080 7.887297 5.749820 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803804 10.085505 7.323680 5.425294 42 H 11.096166 12.249440 13.921824 11.567023 9.485180 43 H 9.734942 11.177525 13.144234 11.543291 9.235505 44 H 6.030367 7.107131 9.061143 8.306127 6.113395 45 H 4.832732 5.528889 7.345069 6.678413 4.606677 46 H 5.806958 6.876196 8.453105 6.377289 4.041496 47 H 5.372178 6.964977 8.864999 7.545906 5.158567 48 H 6.702979 8.111888 9.923969 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904674 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610382986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000062 0.000000769 0.000000331 2 9 0.000000311 0.000001118 0.000000687 3 9 -0.000000480 0.000000317 -0.000000140 4 8 -0.000000153 -0.000000047 -0.000000162 5 7 0.000000752 -0.000000059 0.000000272 6 7 0.000000857 -0.000000685 0.000000234 7 7 0.000000962 -0.000000553 0.000000369 8 7 -0.000000255 0.000000065 -0.000000048 9 7 -0.000000458 -0.000002047 -0.000001208 10 6 0.000000972 -0.000000832 0.000000192 11 6 0.000000944 -0.000000076 0.000000442 12 6 0.000000490 0.000000116 0.000000369 13 6 0.000000066 0.000000376 0.000000139 14 6 -0.000000216 0.000000651 0.000000199 15 6 -0.000000646 0.000000820 -0.000000006 16 6 -0.000000045 0.000000471 0.000000113 17 6 0.000000015 0.000000310 0.000000095 18 6 -0.000000114 -0.000000062 -0.000000043 19 6 -0.000000103 -0.000001893 -0.000000764 20 6 -0.000000191 -0.000000473 -0.000000271 21 6 -0.000000035 -0.000000595 -0.000000413 22 6 -0.000000176 -0.000000988 -0.000000484 23 6 -0.000000435 -0.000001233 -0.000000820 24 6 -0.000000462 -0.000001142 -0.000000959 25 6 -0.000000457 -0.000000738 -0.000000547 26 6 -0.000000028 0.000000528 0.000000239 27 6 -0.000000223 0.000000337 -0.000000007 28 6 -0.000000292 0.000000499 0.000000117 29 6 -0.000000136 0.000000904 0.000000316 30 6 0.000000081 0.000001101 0.000000499 31 6 0.000000116 0.000000914 0.000000508 32 1 0.000001070 -0.000001173 0.000000081 33 1 0.000000951 0.000000173 0.000000652 34 1 -0.000000193 -0.000000158 -0.000000126 35 1 -0.000000050 0.000000961 0.000000405 36 1 0.000000060 0.000000306 0.000000170 37 1 0.000000167 -0.000000416 -0.000000110 38 1 0.000000072 -0.000001161 -0.000000469 39 1 -0.000000612 -0.000001391 -0.000000950 40 1 -0.000000540 -0.000000633 -0.000000574 41 1 -0.000000355 0.000000034 -0.000000197 42 1 -0.000000180 0.000001029 0.000000364 43 1 0.000000185 0.000001399 0.000000741 44 1 0.000000665 0.000000477 0.000000563 45 1 0.000000552 0.000000069 0.000000371 46 1 -0.000000839 0.000000545 -0.000000232 47 1 -0.000000832 0.000001057 0.000000011 48 1 -0.000000721 0.000001010 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000617 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 0.000000041 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= 4.55D-13 DEPred=-6.85D-12 R=-6.64D-02 Trust test=-6.64D-02 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.32462245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 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-0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.560758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979602 6.699423 2 9 0 -1.992927 10.817310 2.790000 3 9 0 2.391728 9.344675 -0.041137 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110808 11.214839 5.090538 6 7 0 2.125984 10.941474 5.938219 7 7 0 2.680486 12.652129 4.565145 8 7 0 -0.489386 7.380079 6.492346 9 7 0 3.766334 4.199550 11.972102 10 6 0 3.039760 11.828167 5.583316 11 6 0 1.458905 12.232389 4.281690 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352559 8.344640 4.379810 15 6 0 -1.369923 7.119543 3.456020 16 6 0 -1.475387 7.895767 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981155 4.681599 11.262027 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110589 6.362733 10.063661 22 6 0 0.820023 5.786839 10.912813 23 6 0 2.016295 5.273465 10.389818 24 6 0 2.265848 5.345429 9.012161 25 6 0 1.325410 5.920733 8.171870 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709077 0.659854 29 6 0 0.339654 10.492829 0.044276 30 6 0 -0.778886 10.860406 0.785720 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997562 11.885224 6.083290 33 1 0 0.800374 12.633065 3.523750 34 1 0 0.898006 7.980126 5.330226 35 1 0 -2.210836 8.979658 4.144127 36 1 0 -2.733848 7.070069 8.960987 37 1 0 -1.020660 6.776121 10.485703 38 1 0 0.630844 5.739562 11.979781 39 1 0 3.190760 4.948360 8.607660 40 1 0 1.513873 5.969553 7.105302 41 1 0 1.961107 8.671649 2.422045 42 1 0 0.462838 10.805721 -0.986423 43 1 0 -1.565312 11.471706 0.356971 44 1 0 -0.941797 11.087776 4.836466 45 1 0 -0.251480 10.115227 6.146731 46 1 0 -0.490340 6.497005 3.635661 47 1 0 -2.265406 6.519774 3.637628 48 1 0 -1.371608 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883771 5.610023 2.852697 0.000000 6 N 5.939291 5.185762 6.194602 3.086512 1.350509 7 N 7.633127 5.325269 5.678069 4.516469 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385325 9 N 9.349188 12.699403 13.140767 9.010800 10.179491 10 C 7.219426 5.844004 6.182406 4.074448 2.083232 11 C 6.595973 4.017802 5.281655 3.827869 1.345665 12 C 4.088683 3.015327 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715533 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976861 5.927830 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188816 11.582905 12.241455 7.976195 9.179799 20 C 3.982842 7.642765 9.471578 4.748526 6.060820 21 C 4.699233 8.734563 10.828689 6.071163 7.054551 22 C 6.073791 9.959841 11.624005 6.958080 7.965340 23 C 6.764638 10.225718 11.203594 6.762863 8.012628 24 C 6.297180 9.316326 9.898082 5.606455 7.152847 25 C 4.981850 7.997021 8.961802 4.468602 6.129292 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611590 1.354404 4.068872 3.688157 3.682265 32 H 8.007341 6.918970 6.822147 4.796763 3.125431 33 H 6.776526 3.411434 5.104345 4.321779 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250554 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746448 11.360291 6.573795 7.304326 38 H 6.770047 10.822188 12.672806 7.979099 8.813098 39 H 7.122440 9.755017 9.734872 5.794661 7.480983 40 H 4.926428 7.377006 7.951960 3.621728 5.633362 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994216 6.125087 43 H 7.374414 2.555528 4.510091 5.769582 5.443735 44 H 4.150502 2.316473 6.159692 3.361969 2.072169 45 H 3.497454 3.846192 6.772740 2.721004 2.044632 46 H 4.208453 4.651660 5.471232 2.630914 5.190211 47 H 3.463495 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467378 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453174 6.446449 0.000000 9 N 9.195218 11.291066 7.632473 0.000000 10 C 1.321805 1.358184 5.750365 9.976988 0.000000 11 C 2.203530 1.322417 5.676950 11.357516 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297843 4.422841 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733746 15 C 5.743678 6.945896 3.172145 10.364899 6.792778 16 C 4.718321 6.437766 1.305080 8.894081 5.991817 17 C 6.039419 8.044839 2.306741 7.760518 7.355082 18 C 5.253647 7.379262 1.378673 6.862442 6.561262 19 C 8.261978 10.414796 6.486625 1.163221 9.128233 20 C 5.644381 7.883940 2.462906 5.393102 6.870771 21 C 6.556401 8.807967 3.732662 4.832395 7.737516 22 C 7.281647 9.533437 4.877858 3.510317 8.356340 23 C 7.207988 9.424046 5.089847 2.592210 8.192317 24 C 6.386266 8.563629 4.252127 3.510804 7.374402 25 C 5.553193 7.756055 2.871233 4.833460 6.673634 26 C 4.022935 4.382452 4.426895 11.345026 4.658955 27 C 4.396834 4.502877 5.181691 11.508518 4.787239 28 C 5.482393 5.080285 6.531171 12.821390 5.634364 29 C 6.175016 5.529948 7.207921 13.914759 6.305130 30 C 5.915496 5.427852 6.690447 13.789894 6.207700 31 C 4.908431 4.873104 5.365947 12.571722 5.433824 32 H 2.101074 2.151185 6.371527 9.685100 1.081949 33 H 3.232397 2.149346 6.170082 12.300234 3.147146 34 H 3.262999 5.058675 1.906683 8.163000 4.411188 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932963 3.350806 7.717451 8.208697 37 H 6.923232 9.125730 4.073563 5.635904 8.126720 38 H 8.111461 10.342216 5.835936 3.493279 9.153619 39 H 6.646584 8.714950 4.891961 3.494491 7.516728 40 H 5.143613 7.243632 2.525539 5.647321 6.242446 41 H 4.188409 4.577619 4.923456 10.698696 4.595729 42 H 7.122861 6.256763 8.280927 14.915694 7.130736 43 H 6.712462 6.093351 7.452642 14.704488 6.974843 44 H 3.262904 3.954965 4.085784 10.978682 4.118101 45 H 2.525569 4.187327 2.767144 9.223504 3.752847 46 H 5.648028 6.985959 2.990062 9.638143 6.684029 47 H 6.642925 7.932711 3.470416 10.546506 7.753033 48 H 6.086533 6.954895 4.179173 11.326852 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214618 4.789571 4.817663 3.915578 4.672505 18 C 6.681402 4.387818 4.270030 3.670743 4.346645 19 C 10.395037 8.971957 8.927802 8.919857 9.263325 20 C 7.400801 5.369040 5.282672 4.933504 5.478243 21 C 8.387333 6.411911 6.528207 6.146267 6.769017 22 C 9.269579 7.492009 7.594773 7.344562 7.885159 23 C 9.276127 7.683367 7.628820 7.543307 7.934232 24 C 8.393970 6.839696 6.597740 6.599001 6.872919 25 C 7.415411 5.641229 5.342552 5.237038 5.562482 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655184 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601943 4.874274 5.925681 34 H 4.415402 2.666160 1.923663 2.470062 3.065413 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131701 5.747476 5.876954 4.951735 5.671632 37 H 8.626059 6.564982 6.820596 6.312870 7.046727 38 H 10.104607 8.352748 8.556314 8.275257 8.863516 39 H 8.646989 7.296858 6.938860 7.074686 7.214794 40 H 6.870147 5.155238 4.626964 4.613651 4.791243 41 H 4.048376 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012778 5.081097 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811059 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091923 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247887 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862917 6.616150 11.491487 7.769957 32 H 6.778158 7.957521 7.075144 8.929984 7.175061 33 H 5.731464 7.623080 7.225662 11.307633 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741411 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787642 8.671975 13.627039 9.876250 44 H 3.379662 5.139468 5.008727 9.885165 6.130626 45 H 2.556774 3.927361 3.540327 8.132681 4.485840 46 H 2.766980 4.796047 4.187497 8.573706 5.083854 47 H 2.690402 4.482078 4.395360 9.435929 5.582073 48 H 3.436364 5.706834 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036263 9.077172 9.030880 7.922157 6.712044 27 C 8.697869 9.605005 9.358670 8.136347 7.052402 28 C 10.081116 10.988210 10.717048 9.472530 8.413230 29 C 10.846588 11.853362 11.708250 10.518028 9.377290 30 C 10.332273 11.439214 11.457122 10.361454 9.131465 31 C 8.978952 10.109907 10.189646 9.146671 7.884836 32 H 7.950985 8.403056 8.135536 7.371976 6.861320 33 H 9.105897 10.073205 10.138297 9.240126 8.181448 34 H 5.102806 5.998489 5.846029 4.729616 3.535352 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932183 4.252800 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039765 8.662338 7.388250 6.405633 42 H 11.923645 12.919311 12.745114 11.534180 10.415444 43 H 11.065155 12.224294 12.324939 11.274812 10.012104 44 H 7.095104 8.253844 8.567160 7.791018 6.554653 45 H 5.426177 6.526761 6.825632 6.107259 4.917474 46 H 6.440607 7.428212 7.307455 6.150565 4.919982 47 H 6.779513 7.936334 8.091868 7.127199 5.814823 48 H 7.831911 8.934951 8.934950 7.822159 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626962 5.615415 6.434899 7.196439 7.206174 33 H 3.175274 3.709768 4.123665 4.110914 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340638 9.143675 10.514308 11.166368 10.527560 38 H 10.055497 10.629001 12.014579 12.850471 12.390213 39 H 8.144264 8.173411 9.454855 10.592520 10.577955 40 H 5.893166 6.116860 7.454673 8.467402 8.313502 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007286 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470693 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042235 4.992267 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861100 8.762347 8.544074 5.215457 5.207899 37 H 9.150496 8.406350 9.278402 5.631150 6.818187 38 H 11.044663 9.158196 10.911168 7.021971 8.942641 39 H 9.440854 7.425863 9.519180 5.018954 8.084041 40 H 7.126625 6.496797 7.598618 2.751834 5.630519 41 H 3.369662 5.280049 4.272455 3.172681 4.523886 42 H 3.390750 7.977496 4.877989 6.933499 6.066760 43 H 2.136516 7.994203 4.119917 6.556854 4.579254 44 H 2.813418 5.156332 2.673257 3.645018 2.556160 45 H 4.109557 4.603398 3.784962 2.558643 3.023080 46 H 4.246823 7.427317 6.271339 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887289 5.749836 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312179 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803780 10.085487 7.323712 5.425332 42 H 11.096165 12.249413 13.921804 11.567051 9.485210 43 H 9.734937 11.177495 13.144211 11.543316 9.235532 44 H 6.030348 7.107071 9.061100 8.306164 6.113439 45 H 4.832719 5.528829 7.345026 6.678451 4.606728 46 H 5.806964 6.876206 8.453112 6.377270 4.041470 47 H 5.372189 6.965001 8.865016 7.545880 5.158532 48 H 6.702985 8.111893 9.923972 8.087149 5.702622 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054174 4.766646 4.410675 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608389361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000027 0.000007 -0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000086 0.000000748 0.000000357 2 9 0.000000336 0.000001120 0.000000679 3 9 -0.000000479 0.000000302 -0.000000125 4 8 -0.000000168 -0.000000066 -0.000000037 5 7 0.000000798 -0.000000264 0.000000455 6 7 0.000000609 -0.000000530 0.000000076 7 7 0.000001221 -0.000000516 0.000000382 8 7 -0.000000102 0.000000052 -0.000000072 9 7 -0.000000360 -0.000002109 -0.000001129 10 6 0.000000998 -0.000000773 0.000000194 11 6 0.000000832 -0.000000208 0.000000453 12 6 0.000000554 0.000000312 0.000000379 13 6 -0.000000023 0.000000228 0.000000197 14 6 -0.000000161 0.000000683 0.000000167 15 6 -0.000000718 0.000000849 -0.000000016 16 6 -0.000000296 0.000000487 0.000000161 17 6 -0.000000041 0.000000298 0.000000153 18 6 -0.000000131 -0.000000004 -0.000000163 19 6 -0.000000557 -0.000001602 -0.000001143 20 6 -0.000000181 -0.000000468 -0.000000397 21 6 -0.000000004 -0.000000677 -0.000000197 22 6 -0.000000058 -0.000001072 -0.000000519 23 6 -0.000000190 -0.000001364 -0.000000756 24 6 -0.000000443 -0.000001160 -0.000000637 25 6 -0.000000386 -0.000000715 -0.000000563 26 6 -0.000000026 0.000000531 0.000000187 27 6 -0.000000253 0.000000316 0.000000050 28 6 -0.000000276 0.000000539 -0.000000003 29 6 -0.000000132 0.000000879 0.000000341 30 6 0.000000043 0.000001097 0.000000593 31 6 0.000000110 0.000000918 0.000000429 32 1 0.000001069 -0.000001174 0.000000085 33 1 0.000000953 0.000000199 0.000000600 34 1 -0.000000155 -0.000000113 -0.000000231 35 1 -0.000000024 0.000000959 0.000000418 36 1 -0.000000012 0.000000327 0.000000147 37 1 0.000000137 -0.000000468 -0.000000104 38 1 0.000000025 -0.000001175 -0.000000525 39 1 -0.000000641 -0.000001324 -0.000000977 40 1 -0.000000504 -0.000000610 -0.000000571 41 1 -0.000000359 0.000000023 -0.000000176 42 1 -0.000000180 0.000001034 0.000000356 43 1 0.000000199 0.000001399 0.000000730 44 1 0.000000668 0.000000462 0.000000642 45 1 0.000000555 0.000000040 0.000000297 46 1 -0.000000812 0.000000537 -0.000000219 47 1 -0.000000806 0.000001062 0.000000004 48 1 -0.000000717 0.000000989 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000041 Search for a local minimum. Step number 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= -2.82D-11 DEPred=-1.56D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.50529044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.694110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941474 5.938237 7 7 0 2.680518 12.652098 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232366 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362685 10.063655 22 6 0 0.820002 5.786794 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265875 5.345487 9.012168 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885205 6.083315 33 1 0 0.800420 12.633036 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020704 6.776029 10.485695 38 1 0 0.630805 5.739478 11.979770 39 1 0 3.190807 4.948459 8.607671 40 1 0 1.513916 5.969644 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852691 0.000000 6 N 5.939288 5.185770 6.194628 3.086518 1.350509 7 N 7.633138 5.325283 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010798 10.179477 10 C 7.219427 5.844016 6.182427 4.074443 2.083232 11 C 6.595989 4.017814 5.281637 3.827847 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976193 9.179787 20 C 3.982842 7.642768 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012618 24 C 6.297183 9.316314 9.898063 5.606437 7.152803 25 C 4.981852 7.997008 8.961784 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822179 4.796761 3.125431 33 H 6.776550 3.411447 5.104301 4.321751 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746482 11.360316 6.573825 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754993 9.734840 5.794629 7.480912 40 H 4.926433 7.376979 7.951925 3.621683 5.633279 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208447 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195197 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044845 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561251 19 C 8.261958 10.414766 6.486625 1.163221 9.128201 20 C 5.644369 7.883928 2.462906 5.393103 6.870755 21 C 6.556426 8.807996 3.732667 4.832395 7.737541 22 C 7.281666 9.533457 4.877861 3.510317 8.356356 23 C 7.207970 9.424021 5.089848 2.592209 8.192290 24 C 6.386211 8.563560 4.252124 3.510804 7.374332 25 C 5.553136 7.755988 2.871228 4.833460 6.673565 26 C 4.022951 4.382451 4.426895 11.345025 4.658967 27 C 4.396856 4.502871 5.181689 11.508514 4.787254 28 C 5.482418 5.080283 6.531169 12.821386 5.634384 29 C 6.175038 5.529954 7.207921 13.914756 6.305151 30 C 5.915514 5.427863 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932972 3.350806 7.717456 8.208695 37 H 6.923289 9.125799 4.073572 5.635903 8.126781 38 H 8.111500 10.342262 5.835941 3.493278 9.153660 39 H 6.646499 8.714844 4.891956 3.494492 7.516621 40 H 5.143518 7.243524 2.525530 5.647320 6.242336 41 H 4.188431 4.577605 4.923454 10.698692 4.595740 42 H 7.122885 6.256771 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753032 48 H 6.086543 6.954891 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971957 8.927801 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269604 7.492036 7.594788 7.344567 7.885156 23 C 9.276112 7.683369 7.628821 7.543309 7.934235 24 C 8.393915 6.839673 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747489 5.876957 4.951734 5.671625 37 H 8.626129 6.565040 6.820628 6.312882 7.046718 38 H 10.104655 8.352789 8.556337 8.275263 8.863509 39 H 8.646902 7.296815 6.938832 7.074679 7.214809 40 H 6.870054 5.155184 4.626927 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764677 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929944 7.175038 33 H 5.731467 7.623100 7.225668 11.307617 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485848 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482069 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052383 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439229 11.457122 10.361439 9.131450 31 C 8.978970 10.109921 10.189647 9.146657 7.884821 32 H 7.951004 8.403066 8.135501 7.371895 6.861243 33 H 9.105935 10.073234 10.138286 9.240076 8.181400 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567166 7.791000 6.554633 45 H 5.426215 6.526792 6.825637 6.107238 4.917449 46 H 6.440601 7.428208 7.307460 6.150578 4.919996 47 H 6.779498 7.936323 8.091871 7.127215 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615437 6.434928 7.196468 7.206198 33 H 3.175251 3.709730 4.123627 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144236 8.173380 9.454825 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544099 5.215459 5.207898 37 H 9.150528 8.406406 9.278477 5.631176 6.818199 38 H 11.044686 9.158232 10.911219 7.021990 8.942649 39 H 9.440828 7.425744 9.519098 5.018927 8.084033 40 H 7.126595 6.496680 7.598532 2.751789 5.630510 41 H 3.369662 5.280068 4.272413 3.172680 4.523885 42 H 3.390750 7.977528 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579256 44 H 2.813417 5.156331 2.673269 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023073 46 H 4.246819 7.427318 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512081 48 H 3.062080 7.887297 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323679 5.425292 42 H 11.096166 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177527 13.144235 11.543290 9.235504 44 H 6.030367 7.107134 9.061145 8.306127 6.113394 45 H 4.832732 5.528892 7.345071 6.678412 4.606675 46 H 5.806958 6.876195 8.453104 6.377289 4.041496 47 H 5.372178 6.964975 8.864998 7.545907 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610460202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000029 -0.000007 0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3104. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000006 0.000000743 0.000000339 2 9 0.000000294 0.000001122 0.000000697 3 9 -0.000000501 0.000000326 -0.000000128 4 8 -0.000000122 -0.000000048 -0.000000211 5 7 0.000000529 0.000000015 0.000000099 6 7 0.000001102 -0.000000782 0.000000459 7 7 0.000000770 -0.000000691 0.000000408 8 7 -0.000000183 0.000000051 -0.000000090 9 7 -0.000000380 -0.000002095 -0.000001135 10 6 0.000000972 -0.000000720 0.000000073 11 6 0.000001249 0.000000115 0.000000430 12 6 0.000000393 -0.000000032 0.000000352 13 6 0.000000090 0.000000397 0.000000144 14 6 -0.000000209 0.000000641 0.000000220 15 6 -0.000000631 0.000000812 0.000000002 16 6 -0.000000166 0.000000531 0.000000018 17 6 0.000000001 0.000000327 0.000000049 18 6 -0.000000206 -0.000000095 0.000000140 19 6 -0.000000439 -0.000001689 -0.000001076 20 6 -0.000000189 -0.000000465 -0.000000261 21 6 -0.000000019 -0.000000602 -0.000000371 22 6 0.000000026 -0.000001071 -0.000000559 23 6 -0.000000332 -0.000001298 -0.000000689 24 6 -0.000000485 -0.000001168 -0.000000761 25 6 -0.000000388 -0.000000784 -0.000000527 26 6 -0.000000020 0.000000524 0.000000263 27 6 -0.000000176 0.000000332 -0.000000060 28 6 -0.000000304 0.000000497 0.000000131 29 6 -0.000000124 0.000000896 0.000000325 30 6 0.000000111 0.000001099 0.000000452 31 6 0.000000076 0.000000946 0.000000508 32 1 0.000001023 -0.000001189 0.000000070 33 1 0.000000941 0.000000138 0.000000683 34 1 -0.000000205 -0.000000175 -0.000000081 35 1 -0.000000053 0.000000967 0.000000404 36 1 0.000000091 0.000000304 0.000000163 37 1 0.000000156 -0.000000395 -0.000000120 38 1 0.000000056 -0.000001140 -0.000000509 39 1 -0.000000654 -0.000001375 -0.000000963 40 1 -0.000000555 -0.000000627 -0.000000612 41 1 -0.000000356 0.000000035 -0.000000194 42 1 -0.000000183 0.000001026 0.000000374 43 1 0.000000181 0.000001398 0.000000747 44 1 0.000000658 0.000000504 0.000000538 45 1 0.000000553 0.000000068 0.000000426 46 1 -0.000000840 0.000000546 -0.000000234 47 1 -0.000000836 0.000001060 0.000000014 48 1 -0.000000721 0.000001019 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000058 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= 2.36D-11 DEPred=-1.69D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-6.28318887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 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D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.883747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979605 6.699424 2 9 0 -1.992926 10.817307 2.790000 3 9 0 2.391733 9.344679 -0.041134 4 8 0 1.083769 8.428162 4.480962 5 7 0 1.110805 11.214842 5.090537 6 7 0 2.125986 10.941478 5.938213 7 7 0 2.680473 12.652141 4.565144 8 7 0 -0.489386 7.380076 6.492346 9 7 0 3.766330 4.199541 11.972101 10 6 0 3.039756 11.828176 5.583309 11 6 0 1.458894 12.232397 4.281692 12 6 0 -0.109656 10.439069 5.114311 13 6 0 -0.053137 9.196320 4.182763 14 6 0 -1.352556 8.344638 4.379810 15 6 0 -1.369918 7.119540 3.456020 16 6 0 -1.475386 7.895765 5.810362 17 6 0 -2.183653 7.277688 8.054405 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981151 4.681592 11.262026 20 6 0 0.123594 6.433521 8.681911 21 6 0 -0.110583 6.362746 10.063663 22 6 0 0.820029 5.786850 10.912815 23 6 0 2.016293 5.273460 10.389818 24 6 0 2.265839 5.345410 9.012159 25 6 0 1.325402 5.920716 8.171868 26 6 0 0.072061 9.645870 2.730915 27 6 0 1.188592 9.284529 1.974893 28 6 0 1.303376 9.709080 0.659856 29 6 0 0.339658 10.492830 0.044278 30 6 0 -0.778883 10.860406 0.785721 31 6 0 -0.891555 10.436085 2.100027 32 1 0 3.997560 11.885235 6.083279 33 1 0 0.800357 12.633074 3.523757 34 1 0 0.898008 7.980125 5.330227 35 1 0 -2.210834 8.979654 4.144125 36 1 0 -2.733846 7.070074 8.960989 37 1 0 -1.020647 6.776148 10.485706 38 1 0 0.630856 5.739585 11.979784 39 1 0 3.190745 4.948328 8.607656 40 1 0 1.513860 5.969525 7.105298 41 1 0 1.961111 8.671652 2.422047 42 1 0 0.462842 10.805723 -0.986421 43 1 0 -1.565310 11.471705 0.356971 44 1 0 -0.941800 11.087771 4.836468 45 1 0 -0.251478 10.115225 6.146732 46 1 0 -0.490335 6.497004 3.635663 47 1 0 -2.265401 6.519771 3.637627 48 1 0 -1.371602 7.427547 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927678 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447146 3.883767 5.610021 2.852700 0.000000 6 N 5.939292 5.185759 6.194593 3.086511 1.350510 7 N 7.633123 5.325262 5.678069 4.516476 2.192197 8 N 2.556047 5.270916 7.405868 2.760247 4.385329 9 N 9.349188 12.699403 13.140768 9.010801 10.179498 10 C 7.219426 5.843999 6.182399 4.074451 2.083232 11 C 6.595967 4.017796 5.281659 3.827876 1.345665 12 C 4.088678 3.015327 5.833803 2.422631 1.446345 13 C 4.036797 2.886203 4.882695 1.404117 2.500649 14 C 2.848753 3.008598 5.879161 2.439854 3.848552 15 C 3.715536 3.808569 5.597441 2.963710 5.059360 16 C 1.737196 4.233892 7.161981 2.932580 4.268817 17 C 1.714619 6.346593 9.525984 4.976860 5.927829 18 C 2.543211 6.359072 8.775229 4.071883 5.348033 19 C 8.188815 11.582905 12.241456 7.976195 9.179806 20 C 3.982842 7.642764 9.471579 4.748526 6.060823 21 C 4.699233 8.734558 10.828686 6.071159 7.054545 22 C 6.073792 9.959837 11.624002 6.958077 7.965336 23 C 6.764637 10.225718 11.203595 6.762864 8.012634 24 C 6.297179 9.316330 9.898087 5.606461 7.152864 25 C 4.981849 7.997026 8.961808 4.468609 6.129309 26 C 5.268033 2.374853 3.627100 2.359879 3.018025 27 C 6.424979 3.624343 2.348518 2.650421 3.665977 28 C 7.595434 4.078148 1.344878 4.036066 4.683518 29 C 7.844184 3.617350 2.352990 4.949820 5.155647 30 C 6.931963 2.343692 3.610253 4.800010 4.714657 31 C 5.611588 1.354404 4.068872 3.688158 3.682262 32 H 8.007343 6.918965 6.822136 4.796765 3.125431 33 H 6.776517 3.411428 5.104358 4.321788 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250558 35 H 2.845899 2.293056 6.231634 3.357381 4.114005 36 H 2.448587 7.257536 10.605829 6.040632 6.851339 37 H 4.423419 8.746439 11.360284 6.573787 7.304310 38 H 6.770048 10.822182 12.672801 7.979092 8.813088 39 H 7.122439 9.755024 9.734881 5.794670 7.481008 40 H 4.926426 7.377014 7.951970 3.621742 5.633389 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597852 5.994216 6.125084 43 H 7.374412 2.555528 4.510091 5.769582 5.443731 44 H 4.150493 2.316474 6.159693 3.361969 2.072169 45 H 3.497450 3.846194 6.772739 2.721003 2.044633 46 H 4.208456 4.651661 5.471235 2.630913 5.190212 47 H 3.463500 4.388796 6.572845 3.945898 5.962668 48 H 4.611370 3.467380 4.882062 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453180 6.446455 0.000000 9 N 9.195229 11.291083 7.632472 0.000000 10 C 1.321805 1.358184 5.750373 9.977006 0.000000 11 C 2.203531 1.322417 5.676954 11.357527 2.087277 12 C 2.435020 3.603345 3.376479 10.049092 3.473957 13 C 3.297841 4.422843 2.970392 10.011489 4.295834 14 C 4.612207 5.903750 2.477550 10.051254 5.733748 15 C 5.743677 6.945898 3.172143 10.364896 6.792778 16 C 4.718325 6.437767 1.305080 8.894081 5.991821 17 C 6.039422 8.044838 2.306741 7.760517 7.355084 18 C 5.253653 7.379266 1.378673 6.862441 6.561269 19 C 8.261989 10.414812 6.486624 1.163221 9.128249 20 C 5.644388 7.883948 2.462905 5.393101 6.870781 21 C 6.556398 8.807962 3.732661 4.832395 7.737514 22 C 7.281647 9.533437 4.877857 3.510316 8.356342 23 C 7.207998 9.424060 5.089847 2.592210 8.192332 24 C 6.386289 8.563656 4.252128 3.510803 7.374430 25 C 5.553215 7.756080 2.871234 4.833460 6.673660 26 C 4.022930 4.382451 4.426896 11.345027 4.658951 27 C 4.396827 4.502879 5.181692 11.508518 4.787234 28 C 5.482385 5.080284 6.531171 12.821390 5.634357 29 C 6.175008 5.529943 7.207922 13.914760 6.305121 30 C 5.915489 5.427845 6.690447 13.789894 6.207692 31 C 4.908426 4.873099 5.365947 12.571722 5.433818 32 H 2.101074 2.151185 6.371536 9.685122 1.081949 33 H 3.232397 2.149346 6.170085 12.300243 3.147145 34 H 3.263002 5.058683 1.906683 8.163000 4.411194 35 H 5.086797 6.131012 3.322074 10.947747 6.144430 36 H 6.909624 8.932961 3.350806 7.717450 8.208699 37 H 6.923219 9.125714 4.073560 5.635904 8.126707 38 H 8.111454 10.342208 5.835934 3.493278 9.153613 39 H 6.646614 8.714988 4.891963 3.494491 7.516767 40 H 5.143647 7.243669 2.525541 5.647321 6.242484 41 H 4.188402 4.577624 4.923457 10.698697 4.595726 42 H 7.122853 6.256758 8.280927 14.915695 7.130726 43 H 6.712456 6.093342 7.452642 14.704489 6.974834 44 H 3.262906 3.954963 4.085782 10.978682 4.118101 45 H 2.525571 4.187327 2.767144 9.223503 3.752849 46 H 5.648028 6.985963 2.990060 9.638139 6.684031 47 H 6.642926 7.932713 3.470415 10.546502 7.753034 48 H 6.086531 6.954895 4.179172 11.326849 6.993609 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393198 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901289 3.918859 2.564192 1.534455 0.000000 16 C 5.454650 2.969528 2.522561 1.504346 2.481245 17 C 7.214614 4.789566 4.817661 3.915579 4.672507 18 C 6.681404 4.387816 4.270030 3.670742 4.346645 19 C 10.395047 8.971958 8.927802 8.919856 9.263322 20 C 7.400805 5.369039 5.282672 4.933504 5.478242 21 C 8.387327 6.411902 6.528202 6.146266 6.769018 22 C 9.269575 7.492003 7.594769 7.344561 7.885159 23 C 9.276136 7.683368 7.628821 7.543307 7.934229 24 C 8.393991 6.839705 6.597745 6.599002 6.872915 25 C 7.415431 5.641238 5.342557 5.237038 5.562478 26 C 3.319388 2.518484 1.525002 2.538029 2.997903 27 C 3.752906 3.588085 2.534632 3.622769 3.664272 28 C 4.416901 4.729875 3.809715 4.770088 4.655185 29 C 4.715343 5.090188 4.354571 5.125930 5.093301 30 C 4.371707 4.400237 3.851725 4.424440 4.633994 31 C 3.675732 3.114046 2.564712 3.127951 3.614832 32 H 3.132261 4.460887 5.220189 6.637875 7.643569 33 H 1.081054 2.858609 3.601947 4.874274 5.925684 34 H 4.415409 2.666160 1.923664 2.470061 3.065411 35 H 4.905728 2.736074 2.168892 1.093359 2.154217 36 H 8.131696 5.747472 5.876952 4.951735 5.671634 37 H 8.626041 6.564966 6.820587 6.312868 7.046730 38 H 10.104597 8.352737 8.556308 8.275255 8.863517 39 H 8.647019 7.296872 6.938868 7.074687 7.214788 40 H 6.870178 5.155255 4.626975 4.613653 4.791236 41 H 4.048383 3.828854 2.726278 3.862663 3.817578 42 H 5.548020 6.138495 5.438463 6.176491 6.056586 43 H 5.012773 5.081097 4.701141 5.099710 5.346365 44 H 2.716851 1.091089 2.189667 2.811057 4.223243 45 H 3.299420 1.091275 2.177361 2.733014 4.179110 46 H 6.091928 4.227434 2.788686 2.170468 1.092470 47 H 6.849766 4.710491 3.514996 2.171235 1.092975 48 H 5.883061 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371908 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722647 3.028507 2.502836 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452344 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944591 3.764675 2.452392 2.425338 25 C 4.161964 3.764126 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519085 7.365226 28 C 6.126773 8.529385 7.903098 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224538 7.967911 12.730616 9.097340 31 C 4.534387 6.862915 6.616149 11.491487 7.769957 32 H 6.778162 7.957526 7.075153 8.930005 7.175073 33 H 5.731463 7.623074 7.225661 11.307641 8.093146 34 H 2.422942 4.172673 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828992 2.741414 2.729874 4.583037 2.163414 38 H 6.866377 5.069105 4.648069 2.675522 3.408054 39 H 6.187489 5.883550 4.634031 2.675959 3.408625 40 H 3.784554 4.035307 2.687867 4.592396 2.152636 41 H 4.887964 7.130614 6.268947 9.752245 6.897216 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787640 8.671975 13.627039 9.876250 44 H 3.379658 5.139460 5.008722 9.885165 6.130623 45 H 2.556774 3.927357 3.540325 8.132681 4.485839 46 H 2.766980 4.796048 4.187497 8.573701 5.083852 47 H 2.690402 4.482081 4.395361 9.435925 5.582073 48 H 3.436364 5.706836 5.403154 10.241440 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036258 9.077168 9.030880 7.922162 6.712050 27 C 8.697865 9.605001 9.358671 8.136353 7.052408 28 C 10.081112 10.988207 10.717049 9.472535 8.413235 29 C 10.846584 11.853359 11.708251 10.518033 9.377295 30 C 10.332269 11.439211 11.457123 10.361458 9.131470 31 C 8.978947 10.109903 10.189647 9.146676 7.884840 32 H 7.950985 8.403060 8.135555 7.372008 6.861350 33 H 9.105888 10.073200 10.138304 9.240144 8.181465 34 H 5.102802 5.998486 5.846029 4.729621 3.535358 35 H 6.804424 8.074360 8.403163 7.546263 6.171287 36 H 2.932186 4.252801 5.275717 5.289039 4.291996 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247257 9.039762 8.662339 7.388256 6.405640 42 H 11.923641 12.919307 12.745115 11.534185 10.415449 43 H 11.065150 12.224290 12.324940 11.274816 10.012109 44 H 7.095093 8.253835 8.567159 7.791024 6.554660 45 H 5.426167 6.526753 6.825632 6.107266 4.917483 46 H 6.440607 7.428211 7.307452 6.150559 4.919977 47 H 6.779516 7.936336 8.091865 7.127192 5.814816 48 H 7.831912 8.934951 8.934947 7.822155 6.539942 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626957 5.615408 6.434889 7.196428 7.206165 33 H 3.175280 3.709778 4.123676 4.110920 3.623975 34 H 3.195828 3.611672 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002186 5.059986 4.106896 36 H 7.302168 8.312332 9.600642 10.033415 9.220819 37 H 8.340629 9.143667 10.514300 11.166360 10.527551 38 H 10.055490 10.628995 12.014573 12.850465 12.390207 39 H 8.144273 8.173420 9.454864 10.592528 10.577963 40 H 5.893176 6.116871 7.454683 8.467411 8.313510 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996117 4.060393 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324187 3.653389 4.731835 5.436319 5.219647 47 H 4.007287 4.726377 5.636930 5.956819 5.402242 48 H 2.666389 3.192215 3.926272 4.231996 3.842710 31 32 33 34 35 31 C 0.000000 32 H 6.470686 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042241 4.992274 0.000000 35 H 2.835493 7.123683 4.774893 3.474305 0.000000 36 H 7.861098 8.762352 8.544066 5.215457 5.207899 37 H 9.150487 8.406339 9.278382 5.631142 6.818184 38 H 11.044656 9.158192 10.911156 7.021966 8.942639 39 H 9.440862 7.425908 9.519207 5.018962 8.084043 40 H 7.126634 6.496839 7.598646 2.751848 5.630521 41 H 3.369662 5.280044 4.272468 3.172681 4.523886 42 H 3.390750 7.977483 4.877995 6.933499 6.066760 43 H 2.136516 7.994193 4.119914 6.556854 4.579253 44 H 2.813420 5.156332 2.673253 3.645018 2.556158 45 H 4.109558 4.603399 3.784960 2.558642 3.023083 46 H 4.246824 7.427318 6.271345 2.645504 3.063039 47 H 4.425966 8.601982 6.839906 3.873588 2.512080 48 H 3.062084 7.887286 5.749840 3.741398 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712169 2.456459 0.000000 39 H 6.302970 4.960223 4.307014 0.000000 40 H 4.764221 4.301340 4.959152 2.472219 0.000000 41 H 8.207645 8.803772 10.085481 7.323722 5.425344 42 H 11.096164 12.249405 13.921798 11.567059 9.485219 43 H 9.734935 11.177486 13.144205 11.543323 9.235540 44 H 6.030339 7.107053 9.061087 8.306175 6.113453 45 H 4.832715 5.528811 7.345014 6.678463 4.606745 46 H 5.806966 6.876209 8.453113 6.377261 4.041460 47 H 5.372193 6.965008 8.865020 7.545870 5.158520 48 H 6.702987 8.111895 9.923972 8.087143 5.702616 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996550 4.538950 0.000000 45 H 4.566479 7.202008 6.089953 1.771774 0.000000 46 H 3.494502 6.390404 6.054176 4.766645 4.410674 47 H 4.896083 6.869826 5.981177 4.904668 4.824809 48 H 3.557384 5.128043 4.538494 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607422214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000036 0.000010 -0.000016 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000085 0.000000752 0.000000370 2 9 0.000000350 0.000001117 0.000000672 3 9 -0.000000468 0.000000295 -0.000000130 4 8 -0.000000174 -0.000000062 -0.000000004 5 7 0.000000830 -0.000000362 0.000000553 6 7 0.000000499 -0.000000448 -0.000000039 7 7 0.000001377 -0.000000471 0.000000404 8 7 -0.000000089 0.000000066 -0.000000105 9 7 -0.000000385 -0.000002094 -0.000001154 10 6 0.000000993 -0.000000796 0.000000219 11 6 0.000000709 -0.000000305 0.000000474 12 6 0.000000617 0.000000399 0.000000382 13 6 -0.000000044 0.000000222 0.000000210 14 6 -0.000000156 0.000000687 0.000000166 15 6 -0.000000736 0.000000853 -0.000000021 16 6 -0.000000290 0.000000443 0.000000255 17 6 -0.000000072 0.000000299 0.000000164 18 6 -0.000000113 0.000000027 -0.000000272 19 6 -0.000000473 -0.000001649 -0.000001060 20 6 -0.000000176 -0.000000466 -0.000000430 21 6 -0.000000039 -0.000000678 -0.000000145 22 6 -0.000000124 -0.000001048 -0.000000497 23 6 -0.000000154 -0.000001383 -0.000000754 24 6 -0.000000440 -0.000001147 -0.000000682 25 6 -0.000000370 -0.000000702 -0.000000619 26 6 -0.000000039 0.000000535 0.000000164 27 6 -0.000000278 0.000000313 0.000000085 28 6 -0.000000268 0.000000548 -0.000000032 29 6 -0.000000142 0.000000880 0.000000343 30 6 0.000000029 0.000001092 0.000000629 31 6 0.000000131 0.000000904 0.000000414 32 1 0.000001085 -0.000001171 0.000000092 33 1 0.000000929 0.000000229 0.000000554 34 1 -0.000000147 -0.000000107 -0.000000254 35 1 -0.000000016 0.000000954 0.000000418 36 1 -0.000000034 0.000000331 0.000000155 37 1 0.000000135 -0.000000482 -0.000000108 38 1 0.000000011 -0.000001180 -0.000000511 39 1 -0.000000627 -0.000001318 -0.000000989 40 1 -0.000000503 -0.000000604 -0.000000547 41 1 -0.000000360 0.000000021 -0.000000170 42 1 -0.000000179 0.000001036 0.000000349 43 1 0.000000202 0.000001399 0.000000727 44 1 0.000000675 0.000000451 0.000000666 45 1 0.000000565 0.000000042 0.000000252 46 1 -0.000000810 0.000000538 -0.000000217 47 1 -0.000000801 0.000001060 0.000000000 48 1 -0.000000717 0.000000982 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000059 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.77D-11 DEPred=-2.88D-11 R=-6.15D-01 Trust test=-6.15D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-7.33544484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729646D-03 Quartic linear search produced a step of -0.68418. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 -0.00000 0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 -0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 -0.00000 0.00000 -0.00000 2.55945 R4 2.54145 0.00000 -0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 -0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 -0.00000 0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R8 2.54294 0.00000 -0.00000 0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 -0.00000 0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 -0.00000 0.00000 2.04459 R17 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 0.00000 2.93693 R19 2.06186 -0.00000 -0.00000 0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 -0.00000 0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 0.00000 2.59253 R30 2.04205 0.00000 -0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 -0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R34 2.65064 0.00000 -0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 -0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 0.00000 2.65111 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R42 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 -0.00000 0.00000 2.04610 R47 2.61981 -0.00000 -0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 -0.00000 0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91335 A4 2.11229 -0.00000 -0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 -0.00000 0.00000 1.78784 A7 1.78491 -0.00000 -0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 -0.00000 0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 0.00000 2.14612 A14 2.20849 -0.00000 -0.00000 0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 -0.00000 0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 -0.00000 0.00000 1.89703 A17 1.85916 0.00000 -0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 -0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 -0.00000 0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 -0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 -0.00000 0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 -0.00000 0.00000 0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A29 1.88425 0.00000 -0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 -0.00000 0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 -0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 -0.00000 0.00000 1.93113 A36 1.89613 -0.00000 -0.00000 0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 -0.00000 0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 -0.00000 0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 -0.00000 0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 -0.00000 0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 -0.00000 0.00000 2.24935 A45 1.98955 0.00000 -0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A50 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 -0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 -0.00000 -0.00000 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0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 -0.00000 0.00000 3.14024 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 0.000028 0.000004 NO Predicted change in Energy=-2.975623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979610 6.699427 2 9 0 -1.992929 10.817311 2.789998 3 9 0 2.391722 9.344667 -0.041140 4 8 0 1.083765 8.428165 4.480961 5 7 0 1.110812 11.214837 5.090537 6 7 0 2.125978 10.941477 5.938234 7 7 0 2.680504 12.652110 4.565142 8 7 0 -0.489387 7.380083 6.492348 9 7 0 3.766338 4.199553 11.972099 10 6 0 3.039763 11.828160 5.583328 11 6 0 1.458924 12.232374 4.281679 12 6 0 -0.109655 10.439075 5.114307 13 6 0 -0.053141 9.196324 4.182761 14 6 0 -1.352561 8.344644 4.379812 15 6 0 -1.369928 7.119546 3.456023 16 6 0 -1.475388 7.895772 5.810366 17 6 0 -2.183655 7.277691 8.054407 18 6 0 -0.864064 7.030350 7.772209 19 6 0 2.981158 4.681601 11.262025 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110602 6.362705 10.063658 22 6 0 0.820012 5.786811 10.912809 23 6 0 2.016298 5.273467 10.389817 24 6 0 2.265864 5.345461 9.012164 25 6 0 1.325424 5.920764 8.171874 26 6 0 0.072055 9.645870 2.730913 27 6 0 1.188584 9.284525 1.974890 28 6 0 1.303367 9.709072 0.659851 29 6 0 0.339650 10.492824 0.044273 30 6 0 -0.778889 10.860404 0.785717 31 6 0 -0.891560 10.436085 2.100025 32 1 0 3.997559 11.885217 6.083312 33 1 0 0.800403 12.633044 3.523727 34 1 0 0.898004 7.980130 5.330226 35 1 0 -2.210838 8.979663 4.144130 36 1 0 -2.733848 7.070078 8.960991 37 1 0 -1.020685 6.776067 10.485699 38 1 0 0.630822 5.739511 11.979774 39 1 0 3.190786 4.948415 8.607665 40 1 0 1.513898 5.969606 7.105308 41 1 0 1.961102 8.671646 2.422043 42 1 0 0.462833 10.805714 -0.986427 43 1 0 -1.565315 11.471704 0.356967 44 1 0 -0.941794 11.087783 4.836460 45 1 0 -0.251484 10.115233 6.146728 46 1 0 -0.490345 6.497008 3.635663 47 1 0 -2.265412 6.519778 3.637634 48 1 0 -1.371616 7.427552 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447148 3.883776 5.610025 2.852693 0.000000 6 N 5.939281 5.185768 6.194622 3.086517 1.350509 7 N 7.633127 5.325279 5.678064 4.516456 2.192197 8 N 2.556047 5.270918 7.405866 2.760247 4.385322 9 N 9.349189 12.699404 13.140764 9.010800 10.179485 10 C 7.219419 5.844013 6.182422 4.074445 2.083233 11 C 6.595977 4.017811 5.281640 3.827853 1.345665 12 C 4.088684 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715533 3.808567 5.597440 2.963712 5.059359 16 C 1.737195 4.233894 7.161981 2.932580 4.268815 17 C 1.714619 6.346597 9.525983 4.976861 5.927829 18 C 2.543211 6.359075 8.775229 4.071884 5.348030 19 C 8.188816 11.582906 12.241453 7.976194 9.179794 20 C 3.982842 7.642767 9.471578 4.748526 6.060818 21 C 4.699232 8.734575 10.828697 6.071173 7.054571 22 C 6.073791 9.959851 11.624011 6.958089 7.965355 23 C 6.764639 10.225720 11.203593 6.762863 8.012624 24 C 6.297182 9.316320 9.898072 5.606445 7.152823 25 C 4.981851 7.997014 8.961792 4.468591 6.129266 26 C 5.268034 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344877 4.036066 4.683523 29 C 7.844185 3.617350 2.352990 4.949820 5.155655 30 C 6.931966 2.343692 3.610253 4.800010 4.714666 31 C 5.611590 1.354404 4.068872 3.688158 3.682270 32 H 8.007331 6.918980 6.822171 4.796763 3.125431 33 H 6.776536 3.411444 5.104311 4.321758 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250549 35 H 2.845899 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257539 10.605828 6.040632 6.851339 37 H 4.423417 8.746469 11.360307 6.573813 7.304363 38 H 6.770046 10.822204 12.672818 7.979111 8.813125 39 H 7.122442 9.755003 9.734853 5.794643 7.480944 40 H 4.926431 7.376990 7.951940 3.621702 5.633314 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125092 43 H 7.374415 2.555528 4.510091 5.769582 5.443741 44 H 4.150508 2.316473 6.159689 3.361969 2.072170 45 H 3.497451 3.846190 6.772741 2.721005 2.044632 46 H 4.208453 4.651658 5.471230 2.630916 5.190210 47 H 3.463494 4.388795 6.572844 3.945900 5.962667 48 H 4.611367 3.467376 4.882062 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453168 6.446441 0.000000 9 N 9.195208 11.291048 7.632472 0.000000 10 C 1.321805 1.358184 5.750357 9.976971 0.000000 11 C 2.203531 1.322417 5.676945 11.357505 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297848 4.422837 2.970393 10.011489 4.295836 14 C 4.612207 5.903746 2.477550 10.051255 5.733746 15 C 5.743682 6.945891 3.172145 10.364899 6.792779 16 C 4.718316 6.437762 1.305080 8.894082 5.991812 17 C 6.039408 8.044836 2.306741 7.760519 7.355072 18 C 5.253639 7.379256 1.378673 6.862442 6.561252 19 C 8.261969 10.414780 6.486625 1.163221 9.128216 20 C 5.644372 7.883932 2.462906 5.393102 6.870760 21 C 6.556414 8.807983 3.732665 4.832395 7.737529 22 C 7.281658 9.533449 4.877860 3.510316 8.356349 23 C 7.207979 9.424032 5.089848 2.592209 8.192302 24 C 6.386237 8.563589 4.252125 3.510804 7.374363 25 C 5.553161 7.756015 2.871229 4.833460 6.673594 26 C 4.022947 4.382452 4.426896 11.345026 4.658964 27 C 4.396851 4.502873 5.181691 11.508516 4.787251 28 C 5.482412 5.080283 6.531171 12.821388 5.634379 29 C 6.175033 5.529952 7.207922 13.914758 6.305146 30 C 5.915509 5.427860 6.690448 13.789894 6.207715 31 C 4.908442 4.873111 5.365948 12.571722 5.433835 32 H 2.101074 2.151185 6.371518 9.685077 1.081949 33 H 3.232397 2.149346 6.170079 12.300225 3.147145 34 H 3.263000 5.058662 1.906683 8.163000 4.411182 35 H 5.086796 6.131015 3.322074 10.947747 6.144431 36 H 6.909609 8.932960 3.350806 7.717454 8.208686 37 H 6.923262 9.125769 4.073569 5.635903 8.126753 38 H 8.111483 10.342243 5.835939 3.493278 9.153642 39 H 6.646538 8.714889 4.891957 3.494492 7.516669 40 H 5.143560 7.243568 2.525533 5.647320 6.242383 41 H 4.188426 4.577609 4.923456 10.698694 4.595738 42 H 7.122879 6.256769 8.280927 14.915693 7.130753 43 H 6.712474 6.093362 7.452643 14.704489 6.974858 44 H 3.262902 3.954968 4.085790 10.978687 4.118101 45 H 2.525564 4.187328 2.767146 9.223509 3.752845 46 H 5.648033 6.985950 2.990062 9.638144 6.684029 47 H 6.642927 7.932707 3.470415 10.546505 7.753033 48 H 6.086541 6.954892 4.179174 11.326853 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393188 1.554156 0.000000 14 C 4.798804 2.543803 1.566103 0.000000 15 C 5.901281 3.918860 2.564192 1.534455 0.000000 16 C 5.454648 2.969531 2.522562 1.504346 2.481245 17 C 7.214620 4.789573 4.817663 3.915578 4.672504 18 C 6.681401 4.387821 4.270031 3.670743 4.346644 19 C 10.395027 8.971960 8.927803 8.919857 9.263325 20 C 7.400797 5.369044 5.282674 4.933504 5.478242 21 C 8.387354 6.411931 6.528219 6.146271 6.769014 22 C 9.269594 7.492027 7.594782 7.344565 7.885156 23 C 9.276119 7.683370 7.628821 7.543308 7.934232 24 C 8.393939 6.839685 6.597731 6.598999 6.872923 25 C 7.415380 5.641214 5.342542 5.237035 5.562486 26 C 3.319380 2.518484 1.525002 2.538029 2.997901 27 C 3.752889 3.588085 2.534632 3.622768 3.664270 28 C 4.416887 4.729875 3.809715 4.770088 4.655184 29 C 4.715339 5.090188 4.354571 5.125930 5.093299 30 C 4.371711 4.400237 3.851725 4.424440 4.633992 31 C 3.675737 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220193 6.637873 7.643572 33 H 1.081054 2.858610 3.601931 4.874270 5.925671 34 H 4.415389 2.666160 1.923663 2.470061 3.065414 35 H 4.905732 2.736073 2.168891 1.093359 2.154217 36 H 8.131703 5.747478 5.876954 4.951734 5.671631 37 H 8.626100 6.565017 6.820616 6.312878 7.046722 38 H 10.104637 8.352774 8.556329 8.275261 8.863511 39 H 8.646939 7.296835 6.938844 7.074681 7.214800 40 H 6.870092 5.155207 4.626943 4.613645 4.791252 41 H 4.048359 3.828854 2.726278 3.862662 3.817577 42 H 5.548017 6.138495 5.438463 6.176491 6.056584 43 H 5.012784 5.081097 4.701141 5.099711 5.346364 44 H 2.716858 1.091089 2.189668 2.811062 4.223246 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091913 4.227434 2.788686 2.170468 1.092470 47 H 6.849760 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028504 2.502837 3.717684 1.403242 22 C 5.979257 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452392 2.425339 25 C 4.161962 3.764131 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903098 11.853124 8.744972 29 C 6.579276 8.992575 8.553283 12.906813 9.546381 30 C 5.875479 8.224540 7.967913 12.730616 9.097341 31 C 4.534389 6.862918 6.616152 11.491487 7.769959 32 H 6.778151 7.957507 7.075131 8.929962 7.175045 33 H 5.731465 7.623088 7.225664 11.307625 8.093143 34 H 2.422941 4.172673 3.157569 7.099722 3.771669 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607637 2.940758 37 H 4.828999 2.741406 2.729875 4.583036 2.163414 38 H 6.866380 5.069100 4.648070 2.675522 3.408054 39 H 6.187485 5.883556 4.634031 2.675960 3.408626 40 H 3.784550 4.035315 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752243 6.897214 42 H 7.643354 10.059201 9.629524 13.923767 10.616397 43 H 6.521881 8.787643 8.671977 13.627039 9.876252 44 H 3.379667 5.139475 5.008735 9.885170 6.130633 45 H 2.556773 3.927362 3.540331 8.132687 4.485846 46 H 2.766981 4.796046 4.187497 8.573706 5.083854 47 H 2.690401 4.482076 4.395358 9.435928 5.582072 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036273 9.077181 9.030880 7.922148 6.712035 27 C 8.697878 9.605012 9.358670 8.136338 7.052392 28 C 10.081125 10.988218 10.717048 9.472521 8.413220 29 C 10.846598 11.853371 11.708250 10.518019 9.377280 30 C 10.332284 11.439224 11.457123 10.361446 9.131456 31 C 8.978963 10.109916 10.189648 9.146664 7.884827 32 H 7.950993 8.403060 8.135516 7.371931 6.861275 33 H 9.105920 10.073224 10.138292 9.240097 8.181419 34 H 5.102815 5.998497 5.846029 4.729607 3.535341 35 H 6.804430 8.074365 8.403164 7.546259 6.171282 36 H 2.932178 4.252797 5.275721 5.289049 4.292006 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247269 9.039772 8.662337 7.388239 6.405622 42 H 11.923654 12.919319 12.745114 11.534171 10.415435 43 H 11.065166 12.224304 12.324941 11.274805 10.012097 44 H 7.095128 8.253865 8.567167 7.791010 6.554643 45 H 5.426201 6.526782 6.825638 6.107249 4.917461 46 H 6.440602 7.428208 7.307455 6.150570 4.919988 47 H 6.779503 7.936325 8.091867 7.127205 5.814831 48 H 7.831909 8.934950 8.934950 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626974 5.615432 6.434921 7.196461 7.206192 33 H 3.175256 3.709739 4.123635 4.110892 3.623964 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106897 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340657 9.143692 10.514325 11.166386 10.527579 38 H 10.055511 10.629014 12.014591 12.850484 12.390228 39 H 8.144248 8.173394 9.454838 10.592503 10.577939 40 H 5.893145 6.116838 7.454653 8.467383 8.313484 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324184 3.653385 4.731831 5.436315 5.219643 47 H 4.007286 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192215 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470706 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434914 5.042230 4.992251 0.000000 35 H 2.835495 7.123683 4.774900 3.474304 0.000000 36 H 7.861100 8.762331 8.544083 5.215457 5.207898 37 H 9.150516 8.406378 9.278448 5.631166 6.818195 38 H 11.044678 9.158214 10.911200 7.021983 8.942646 39 H 9.440840 7.425797 9.519132 5.018939 8.084036 40 H 7.126607 6.496730 7.598566 2.751808 5.630512 41 H 3.369662 5.280064 4.272423 3.172680 4.523886 42 H 3.390750 7.977519 4.877968 6.933499 6.066762 43 H 2.136516 7.994221 4.119914 6.556854 4.579255 44 H 2.813417 5.156331 2.673266 3.645020 2.556162 45 H 4.109556 4.603394 3.784967 2.558645 3.023075 46 H 4.246821 7.427319 6.271323 2.645507 3.063039 47 H 4.425966 8.601981 6.839898 3.873590 2.512080 48 H 3.062082 7.887296 5.749824 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312164 0.000000 38 H 4.712161 2.456457 0.000000 39 H 6.302981 4.960223 4.307014 0.000000 40 H 4.764235 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803795 10.085498 7.323693 5.425309 42 H 11.096165 12.249431 13.921817 11.567034 9.485191 43 H 9.734938 11.177515 13.144226 11.543301 9.235515 44 H 6.030354 7.107110 9.061129 8.306145 6.113414 45 H 4.832719 5.528867 7.345055 6.678431 4.606699 46 H 5.806964 6.876200 8.453106 6.377277 4.041483 47 H 5.372187 6.964986 8.865004 7.545892 5.158550 48 H 6.702984 8.111890 9.923969 8.087153 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771774 0.000000 46 H 3.494498 6.390400 6.054173 4.766648 4.410675 47 H 4.896082 6.869825 5.981177 4.904673 4.824806 48 H 3.557385 5.128041 4.538492 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610188350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-11457.chk" B after Tr= -0.000012 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000028 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3166 1613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2851 2423. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000777 0.000000341 2 9 0.000000333 0.000001119 0.000000673 3 9 -0.000000473 0.000000307 -0.000000141 4 8 -0.000000184 -0.000000050 -0.000000119 5 7 0.000000807 -0.000000126 0.000000314 6 7 0.000000733 -0.000000613 0.000000105 7 7 0.000001071 -0.000000443 0.000000275 8 7 -0.000000166 0.000000070 0.000000002 9 7 -0.000000411 -0.000002078 -0.000001171 10 6 0.000000976 -0.000000913 0.000000286 11 6 0.000000819 -0.000000190 0.000000524 12 6 0.000000549 0.000000225 0.000000384 13 6 0.000000069 0.000000336 0.000000185 14 6 -0.000000213 0.000000640 0.000000174 15 6 -0.000000672 0.000000842 -0.000000009 16 6 -0.000000193 0.000000496 0.000000137 17 6 0.000000011 0.000000277 0.000000082 18 6 -0.000000077 -0.000000045 -0.000000087 19 6 -0.000000228 -0.000001808 -0.000000867 20 6 -0.000000205 -0.000000467 -0.000000351 21 6 -0.000000018 -0.000000577 -0.000000364 22 6 -0.000000186 -0.000001002 -0.000000469 23 6 -0.000000341 -0.000001284 -0.000000786 24 6 -0.000000456 -0.000001133 -0.000000917 25 6 -0.000000476 -0.000000758 -0.000000560 26 6 -0.000000007 0.000000523 0.000000202 27 6 -0.000000254 0.000000334 0.000000034 28 6 -0.000000285 0.000000512 0.000000076 29 6 -0.000000129 0.000000893 0.000000316 30 6 0.000000051 0.000001103 0.000000554 31 6 0.000000113 0.000000907 0.000000481 32 1 0.000001095 -0.000001163 0.000000084 33 1 0.000000971 0.000000185 0.000000641 34 1 -0.000000176 -0.000000148 -0.000000162 35 1 -0.000000042 0.000000951 0.000000403 36 1 0.000000020 0.000000300 0.000000165 37 1 0.000000165 -0.000000439 -0.000000106 38 1 0.000000052 -0.000001169 -0.000000479 39 1 -0.000000611 -0.000001367 -0.000000958 40 1 -0.000000522 -0.000000620 -0.000000554 41 1 -0.000000364 0.000000031 -0.000000187 42 1 -0.000000179 0.000001032 0.000000355 43 1 0.000000189 0.000001401 0.000000735 44 1 0.000000663 0.000000446 0.000000600 45 1 0.000000556 0.000000093 0.000000331 46 1 -0.000000824 0.000000541 -0.000000223 47 1 -0.000000822 0.000001057 0.000000004 48 1 -0.000000718 0.000000998 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000024 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -1.46D-11 DEPred=-2.98D-11 R= 4.89D-01 Trust test= 4.89D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-7.36438086D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -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 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.345700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699424 2 9 0 -1.992926 10.817311 2.790001 3 9 0 2.391726 9.344672 -0.041138 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110810 11.214839 5.090537 6 7 0 2.125985 10.941475 5.938220 7 7 0 2.680489 12.652126 4.565141 8 7 0 -0.489387 7.380080 6.492347 9 7 0 3.766335 4.199551 11.972102 10 6 0 3.039762 11.828166 5.583314 11 6 0 1.458908 12.232386 4.281686 12 6 0 -0.109654 10.439071 5.114310 13 6 0 -0.053139 9.196322 4.182763 14 6 0 -1.352559 8.344641 4.379811 15 6 0 -1.369924 7.119544 3.456021 16 6 0 -1.475388 7.895768 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981155 4.681600 11.262027 20 6 0 0.123593 6.433522 8.681911 21 6 0 -0.110593 6.362725 10.063660 22 6 0 0.820019 5.786831 10.912813 23 6 0 2.016295 5.273466 10.389818 24 6 0 2.265852 5.345437 9.012163 25 6 0 1.325413 5.920740 8.171872 26 6 0 0.072058 9.645870 2.730915 27 6 0 1.188588 9.284526 1.974892 28 6 0 1.303371 9.709076 0.659853 29 6 0 0.339654 10.492828 0.044276 30 6 0 -0.778886 10.860407 0.785720 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997563 11.885223 6.083289 33 1 0 0.800377 12.633062 3.523745 34 1 0 0.898006 7.980127 5.330226 35 1 0 -2.210836 8.979659 4.144128 36 1 0 -2.733849 7.070068 8.960987 37 1 0 -1.020668 6.776106 10.485702 38 1 0 0.630837 5.739549 11.979779 39 1 0 3.190767 4.948375 8.607662 40 1 0 1.513880 5.969566 7.105304 41 1 0 1.961106 8.671647 2.422045 42 1 0 0.462837 10.805720 -0.986423 43 1 0 -1.565311 11.471708 0.356971 44 1 0 -0.941796 11.087776 4.836467 45 1 0 -0.251478 10.115228 6.146731 46 1 0 -0.490341 6.497006 3.635662 47 1 0 -2.265407 6.519775 3.637629 48 1 0 -1.371610 7.427551 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447151 3.883770 5.610023 2.852697 0.000000 6 N 5.939292 5.185762 6.194604 3.086513 1.350509 7 N 7.633129 5.325267 5.678067 4.516467 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385325 9 N 9.349188 12.699402 13.140766 9.010800 10.179490 10 C 7.219428 5.844004 6.182407 4.074448 2.083232 11 C 6.595975 4.017801 5.281652 3.827867 1.345665 12 C 4.088685 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715532 3.808569 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525983 4.976861 5.927833 18 C 2.543211 6.359073 8.775229 4.071884 5.348033 19 C 8.188816 11.582904 12.241454 7.976194 9.179798 20 C 3.982842 7.642765 9.471578 4.748526 6.060821 21 C 4.699233 8.734565 10.828691 6.071166 7.054558 22 C 6.073791 9.959843 11.624006 6.958082 7.965345 23 C 6.764638 10.225718 11.203594 6.762863 8.012628 24 C 6.297181 9.316324 9.898079 5.606453 7.152842 25 C 4.981850 7.997019 8.961800 4.468599 6.129287 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611590 1.354404 4.068872 3.688158 3.682265 32 H 8.007343 6.918970 6.822149 4.796763 3.125431 33 H 6.776528 3.411433 5.104340 4.321776 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250554 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257539 10.605829 6.040633 6.851344 37 H 4.423417 8.746453 11.360295 6.573800 7.304337 38 H 6.770047 10.822192 12.672809 7.979102 8.813106 39 H 7.122441 9.755013 9.734867 5.794656 7.480974 40 H 4.926429 7.377002 7.951955 3.621722 5.633351 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994215 6.125087 43 H 7.374415 2.555528 4.510091 5.769582 5.443735 44 H 4.150503 2.316474 6.159693 3.361969 2.072169 45 H 3.497456 3.846193 6.772740 2.721003 2.044632 46 H 4.208452 4.651660 5.471231 2.630914 5.190211 47 H 3.463494 4.388797 6.572843 3.945898 5.962667 48 H 4.611367 3.467379 4.882060 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453174 6.446449 0.000000 9 N 9.195217 11.291065 7.632472 0.000000 10 C 1.321805 1.358184 5.750365 9.976987 0.000000 11 C 2.203530 1.322417 5.676949 11.357515 2.087278 12 C 2.435019 3.603345 3.376479 10.049089 3.473956 13 C 3.297844 4.422841 2.970392 10.011488 4.295834 14 C 4.612207 5.903748 2.477550 10.051255 5.733747 15 C 5.743679 6.945895 3.172145 10.364900 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039421 8.044842 2.306741 7.760518 7.355084 18 C 5.253649 7.379263 1.378673 6.862442 6.561264 19 C 8.261978 10.414796 6.486625 1.163221 9.128232 20 C 5.644382 7.883941 2.462905 5.393102 6.870773 21 C 6.556408 8.807974 3.732662 4.832395 7.737524 22 C 7.281653 9.533444 4.877858 3.510317 8.356347 23 C 7.207988 9.424046 5.089847 2.592210 8.192317 24 C 6.386261 8.563622 4.252127 3.510804 7.374396 25 C 5.553187 7.756048 2.871232 4.833460 6.673627 26 C 4.022936 4.382450 4.426895 11.345026 4.658956 27 C 4.396835 4.502876 5.181691 11.508517 4.787240 28 C 5.482395 5.080282 6.531171 12.821389 5.634365 29 C 6.175017 5.529946 7.207921 13.914758 6.305130 30 C 5.915496 5.427850 6.690447 13.789893 6.207700 31 C 4.908431 4.873102 5.365947 12.571721 5.433824 32 H 2.101074 2.151185 6.371528 9.685099 1.081949 33 H 3.232397 2.149346 6.170081 12.300233 3.147145 34 H 3.263001 5.058674 1.906683 8.163000 4.411188 35 H 5.086797 6.131013 3.322074 10.947747 6.144430 36 H 6.909624 8.932966 3.350806 7.717452 8.208700 37 H 6.923244 9.125744 4.073564 5.635904 8.126734 38 H 8.111470 10.342226 5.835936 3.493279 9.153630 39 H 6.646573 8.714938 4.891960 3.494491 7.516716 40 H 5.143602 7.243619 2.525538 5.647321 6.242433 41 H 4.188411 4.577618 4.923456 10.698695 4.595730 42 H 7.122862 6.256761 8.280927 14.915694 7.130735 43 H 6.712462 6.093349 7.452642 14.704488 6.974842 44 H 3.262904 3.954966 4.085783 10.978680 4.118102 45 H 2.525568 4.187327 2.767144 9.223502 3.752847 46 H 5.648029 6.985956 2.990062 9.638144 6.684029 47 H 6.642926 7.932710 3.470416 10.546506 7.753033 48 H 6.086534 6.954893 4.179174 11.326853 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214620 4.789572 4.817663 3.915578 4.672504 18 C 6.681404 4.387819 4.270030 3.670743 4.346644 19 C 10.395036 8.971956 8.927802 8.919857 9.263325 20 C 7.400801 5.369040 5.282672 4.933504 5.478243 21 C 8.387340 6.411915 6.528210 6.146268 6.769016 22 C 9.269584 7.492013 7.594775 7.344563 7.885158 23 C 9.276127 7.683367 7.628820 7.543307 7.934232 24 C 8.393964 6.839692 6.597737 6.599000 6.872920 25 C 7.415405 5.641224 5.342549 5.237037 5.562483 26 C 3.319384 2.518484 1.525002 2.538029 2.997902 27 C 3.752899 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655184 29 C 4.715341 5.090188 4.354571 5.125929 5.093300 30 C 4.371708 4.400237 3.851725 4.424440 4.633993 31 C 3.675733 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220190 6.637874 7.643569 33 H 1.081054 2.858610 3.601941 4.874272 5.925679 34 H 4.415400 2.666159 1.923663 2.470061 3.065413 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131703 5.747478 5.876954 4.951734 5.671630 37 H 8.626071 6.564990 6.820601 6.312872 7.046725 38 H 10.104616 8.352754 8.556317 8.275257 8.863515 39 H 8.646978 7.296851 6.938855 7.074685 7.214796 40 H 6.870135 5.155230 4.626959 4.613650 4.791246 41 H 4.048374 3.828854 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056584 43 H 5.012776 5.081097 4.701141 5.099711 5.346365 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091921 4.227434 2.788685 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028506 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865288 6.247887 5.756034 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862917 6.616151 11.491486 7.769957 32 H 6.778159 7.957523 7.075146 8.929983 7.175062 33 H 5.731464 7.623083 7.225663 11.307632 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828995 2.741410 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787642 8.671976 13.627038 9.876251 44 H 3.379662 5.139468 5.008727 9.885164 6.130625 45 H 2.556775 3.927363 3.540328 8.132680 4.485841 46 H 2.766980 4.796046 4.187497 8.573706 5.083854 47 H 2.690402 4.482076 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036265 9.077174 9.030880 7.922155 6.712042 27 C 8.697871 9.605006 9.358670 8.136345 7.052400 28 C 10.081118 10.988212 10.717048 9.472528 8.413227 29 C 10.846590 11.853364 11.708250 10.518026 9.377287 30 C 10.332276 11.439216 11.457122 10.361452 9.131463 31 C 8.978954 10.109909 10.189646 9.146669 7.884834 32 H 7.950993 8.403063 8.135537 7.371969 6.861313 33 H 9.105903 10.073211 10.138297 9.240120 8.181442 34 H 5.102808 5.998491 5.846029 4.729614 3.535349 35 H 6.804426 8.074362 8.403163 7.546262 6.171285 36 H 2.932182 4.252799 5.275719 5.289044 4.292000 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247262 9.039766 8.662338 7.388247 6.405630 42 H 11.923647 12.919312 12.745114 11.534178 10.415442 43 H 11.065158 12.224296 12.324939 11.274810 10.012102 44 H 7.095107 8.253847 8.567159 7.791014 6.554649 45 H 5.426182 6.526764 6.825631 6.107254 4.917469 46 H 6.440605 7.428211 7.307455 6.150567 4.919984 47 H 6.779510 7.936331 8.091868 7.127201 5.814825 48 H 7.831911 8.934951 8.934950 7.822160 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626962 5.615416 6.434900 7.196440 7.206174 33 H 3.175270 3.709763 4.123660 4.110909 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340642 9.143679 10.514312 11.166372 10.527564 38 H 10.055500 10.629004 12.014582 12.850474 12.390217 39 H 8.144260 8.173407 9.454851 10.592516 10.577951 40 H 5.893161 6.116854 7.454668 8.467397 8.313497 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726375 5.636929 5.956818 5.402242 48 H 2.666389 3.192214 3.926270 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470693 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042235 4.992265 0.000000 35 H 2.835494 7.123683 4.774895 3.474304 0.000000 36 H 7.861100 8.762350 8.544077 5.215458 5.207899 37 H 9.150500 8.406364 9.278414 5.631154 6.818189 38 H 11.044666 9.158207 10.911176 7.021974 8.942642 39 H 9.440850 7.425850 9.519169 5.018950 8.084040 40 H 7.126621 6.496784 7.598607 2.751827 5.630518 41 H 3.369662 5.280051 4.272451 3.172680 4.523885 42 H 3.390750 7.977496 4.877984 6.933499 6.066760 43 H 2.136516 7.994203 4.119913 6.556854 4.579254 44 H 2.813420 5.156332 2.673259 3.645018 2.556160 45 H 4.109558 4.603397 3.784963 2.558642 3.023080 46 H 4.246822 7.427317 6.271336 2.645506 3.063039 47 H 4.425966 8.601981 6.839903 3.873589 2.512080 48 H 3.062083 7.887289 5.749833 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312176 0.000000 38 H 4.712165 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803784 10.085490 7.323707 5.425327 42 H 11.096165 12.249417 13.921807 11.567046 9.485205 43 H 9.734937 11.177499 13.144215 11.543312 9.235528 44 H 6.030348 7.107079 9.061104 8.306157 6.113431 45 H 4.832722 5.528838 7.345032 6.678443 4.606719 46 H 5.806963 6.876204 8.453110 6.377272 4.041473 47 H 5.372187 6.964996 8.865013 7.545884 5.158537 48 H 6.702984 8.111892 9.923971 8.087151 5.702624 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494498 6.390401 6.054174 4.766646 4.410674 47 H 4.896081 6.869825 5.981178 4.904670 4.824809 48 H 3.557383 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608799712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000017 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000053 0.000000761 0.000000336 2 9 0.000000329 0.000001119 0.000000685 3 9 -0.000000479 0.000000310 -0.000000131 4 8 -0.000000168 -0.000000071 -0.000000047 5 7 0.000000789 -0.000000193 0.000000391 6 7 0.000000688 -0.000000523 0.000000100 7 7 0.000001156 -0.000000495 0.000000334 8 7 -0.000000213 0.000000085 -0.000000125 9 7 -0.000000389 -0.000002090 -0.000001152 10 6 0.000000972 -0.000000859 0.000000267 11 6 0.000000869 -0.000000200 0.000000466 12 6 0.000000549 0.000000219 0.000000405 13 6 -0.000000016 0.000000298 0.000000158 14 6 -0.000000176 0.000000716 0.000000196 15 6 -0.000000681 0.000000823 -0.000000014 16 6 -0.000000154 0.000000429 0.000000162 17 6 -0.000000060 0.000000286 0.000000179 18 6 -0.000000128 0.000000005 -0.000000177 19 6 -0.000000534 -0.000001622 -0.000001132 20 6 -0.000000187 -0.000000471 -0.000000348 21 6 0.000000003 -0.000000676 -0.000000183 22 6 0.000000004 -0.000001096 -0.000000553 23 6 -0.000000227 -0.000001343 -0.000000748 24 6 -0.000000462 -0.000001160 -0.000000612 25 6 -0.000000340 -0.000000749 -0.000000558 26 6 -0.000000037 0.000000532 0.000000204 27 6 -0.000000254 0.000000327 0.000000038 28 6 -0.000000270 0.000000513 0.000000037 29 6 -0.000000145 0.000000895 0.000000325 30 6 0.000000052 0.000001096 0.000000559 31 6 0.000000128 0.000000906 0.000000471 32 1 0.000001067 -0.000001157 0.000000080 33 1 0.000000949 0.000000196 0.000000590 34 1 -0.000000157 -0.000000121 -0.000000207 35 1 -0.000000032 0.000000951 0.000000411 36 1 0.000000010 0.000000324 0.000000170 37 1 0.000000119 -0.000000453 -0.000000111 38 1 0.000000021 -0.000001180 -0.000000532 39 1 -0.000000645 -0.000001316 -0.000000974 40 1 -0.000000516 -0.000000594 -0.000000588 41 1 -0.000000351 0.000000029 -0.000000188 42 1 -0.000000180 0.000001032 0.000000358 43 1 0.000000196 0.000001397 0.000000732 44 1 0.000000670 0.000000481 0.000000596 45 1 0.000000547 0.000000039 0.000000314 46 1 -0.000000833 0.000000542 -0.000000228 47 1 -0.000000819 0.000001062 0.000000008 48 1 -0.000000719 0.000000996 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000038 Search for a local minimum. Step number 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= 2.09D-11 DEPred=-4.35D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.22130339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.665528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979608 6.699429 2 9 0 -1.992928 10.817316 2.789998 3 9 0 2.391716 9.344656 -0.041144 4 8 0 1.083763 8.428167 4.480962 5 7 0 1.110818 11.214837 5.090535 6 7 0 2.125978 10.941480 5.938238 7 7 0 2.680519 12.652098 4.565135 8 7 0 -0.489388 7.380089 6.492352 9 7 0 3.766341 4.199556 11.972098 10 6 0 3.039769 11.828155 5.583329 11 6 0 1.458938 12.232365 4.281670 12 6 0 -0.109653 10.439080 5.114305 13 6 0 -0.053142 9.196327 4.182762 14 6 0 -1.352563 8.344650 4.379816 15 6 0 -1.369934 7.119552 3.456027 16 6 0 -1.475390 7.895777 5.810369 17 6 0 -2.183657 7.277687 8.054408 18 6 0 -0.864065 7.030351 7.772211 19 6 0 2.981160 4.681604 11.262025 20 6 0 0.123594 6.433526 8.681912 21 6 0 -0.110615 6.362677 10.063655 22 6 0 0.819999 5.786784 10.912806 23 6 0 2.016299 5.273469 10.389817 24 6 0 2.265878 5.345490 9.012168 25 6 0 1.325437 5.920793 8.171879 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709065 0.659848 29 6 0 0.339646 10.492817 0.044270 30 6 0 -0.778891 10.860402 0.785715 31 6 0 -0.891561 10.436086 2.100024 32 1 0 3.997563 11.885212 6.083317 33 1 0 0.800423 12.633032 3.523711 34 1 0 0.898002 7.980134 5.330229 35 1 0 -2.210839 8.979670 4.144135 36 1 0 -2.733851 7.070071 8.960990 37 1 0 -1.020709 6.776016 10.485695 38 1 0 0.630799 5.739462 11.979768 39 1 0 3.190811 4.948467 8.607671 40 1 0 1.513921 5.969656 7.105316 41 1 0 1.961098 8.671641 2.422043 42 1 0 0.462828 10.805706 -0.986430 43 1 0 -1.565316 11.471703 0.356966 44 1 0 -0.941789 11.087791 4.836458 45 1 0 -0.251483 10.115241 6.146727 46 1 0 -0.490352 6.497012 3.635666 47 1 0 -2.265418 6.519785 3.637640 48 1 0 -1.371623 7.427557 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447156 3.883778 5.610027 2.852690 0.000000 6 N 5.939285 5.185771 6.194632 3.086520 1.350509 7 N 7.633136 5.325283 5.678061 4.516448 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385321 9 N 9.349189 12.699405 13.140762 9.010799 10.179484 10 C 7.219425 5.844017 6.182429 4.074443 2.083232 11 C 6.595987 4.017814 5.281633 3.827845 1.345665 12 C 4.088693 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715528 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359078 8.775227 4.071884 5.348034 19 C 8.188817 11.582907 12.241450 7.976194 9.179793 20 C 3.982842 7.642770 9.471576 4.748527 6.060820 21 C 4.699232 8.734586 10.828703 6.071182 7.054593 22 C 6.073791 9.959861 11.624017 6.958096 7.965374 23 C 6.764640 10.225722 11.203591 6.762863 8.012624 24 C 6.297183 9.316314 9.898061 5.606436 7.152804 25 C 4.981853 7.997007 8.961781 4.468579 6.129245 26 C 5.268036 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007335 6.918984 6.822184 4.796763 3.125431 33 H 6.776549 3.411447 5.104294 4.321747 2.136015 34 H 4.098934 4.781197 5.739751 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257544 10.605828 6.040634 6.851350 37 H 4.423415 8.746489 11.360321 6.573829 7.304402 38 H 6.770045 10.822218 12.672828 7.979123 8.813154 39 H 7.122444 9.754991 9.734835 5.794626 7.480910 40 H 4.926434 7.376975 7.951920 3.621678 5.633273 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150520 2.316473 6.159689 3.361969 2.072170 45 H 3.497460 3.846189 6.772742 2.721005 2.044631 46 H 4.208448 4.651657 5.471226 2.630917 5.190208 47 H 3.463486 4.388794 6.572841 3.945900 5.962666 48 H 4.611362 3.467374 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446437 0.000000 9 N 9.195205 11.291040 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976963 0.000000 11 C 2.203530 1.322417 5.676942 11.357501 2.087278 12 C 2.435019 3.603345 3.376482 10.049095 3.473956 13 C 3.297851 4.422835 2.970392 10.011490 4.295836 14 C 4.612207 5.903745 2.477551 10.051256 5.733745 15 C 5.743684 6.945888 3.172146 10.364901 6.792779 16 C 4.718315 6.437761 1.305080 8.894082 5.991811 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253640 7.379258 1.378673 6.862442 6.561253 19 C 8.261966 10.414773 6.486625 1.163221 9.128209 20 C 5.644372 7.883931 2.462906 5.393102 6.870758 21 C 6.556435 8.808006 3.732668 4.832395 7.737550 22 C 7.281676 9.533468 4.877862 3.510316 8.356367 23 C 7.207977 9.424027 5.089848 2.592209 8.192297 24 C 6.386213 8.563560 4.252124 3.510804 7.374333 25 C 5.553135 7.755986 2.871227 4.833460 6.673564 26 C 4.022953 4.382451 4.426895 11.345026 4.658968 27 C 4.396859 4.502870 5.181690 11.508515 4.787256 28 C 5.482421 5.080282 6.531170 12.821387 5.634387 29 C 6.175041 5.529954 7.207921 13.914757 6.305154 30 C 5.915516 5.427864 6.690447 13.789894 6.207722 31 C 4.908447 4.873113 5.365948 12.571723 5.433841 32 H 2.101074 2.151185 6.371512 9.685067 1.081949 33 H 3.232397 2.149346 6.170077 12.300221 3.147146 34 H 3.263000 5.058654 1.906682 8.163000 4.411178 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909615 8.932972 3.350807 7.717456 8.208693 37 H 6.923301 9.125813 4.073573 5.635902 8.126794 38 H 8.111512 10.342276 5.835942 3.493278 9.153674 39 H 6.646498 8.714839 4.891955 3.494492 7.516619 40 H 5.143512 7.243515 2.525528 5.647320 6.242329 41 H 4.188434 4.577603 4.923454 10.698692 4.595742 42 H 7.122888 6.256771 8.280926 14.915692 7.130762 43 H 6.712480 6.093368 7.452643 14.704489 6.974865 44 H 3.262901 3.954970 4.085792 10.978690 4.118101 45 H 2.525561 4.187328 2.767148 9.223513 3.752843 46 H 5.648036 6.985944 2.990063 9.638145 6.684028 47 H 6.642928 7.932705 3.470416 10.546506 7.753032 48 H 6.086545 6.954890 4.179175 11.326854 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681405 4.387827 4.270033 3.670743 4.346643 19 C 10.395023 8.971962 8.927803 8.919858 9.263326 20 C 7.400799 5.369049 5.282675 4.933505 5.478242 21 C 8.387377 6.411952 6.528229 6.146274 6.769010 22 C 9.269614 7.492044 7.594791 7.344568 7.885153 23 C 9.276117 7.683374 7.628822 7.543309 7.934232 24 C 8.393915 6.839674 6.597724 6.598997 6.872927 25 C 7.415356 5.641202 5.342533 5.237033 5.562491 26 C 3.319376 2.518484 1.525002 2.538028 2.997900 27 C 3.752882 3.588085 2.534632 3.622767 3.664268 28 C 4.416881 4.729876 3.809715 4.770087 4.655181 29 C 4.715336 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633989 31 C 3.675737 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220194 6.637872 7.643573 33 H 1.081054 2.858611 3.601925 4.874268 5.925664 34 H 4.415382 2.666160 1.923663 2.470061 3.065415 35 H 4.905732 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747488 5.876957 4.951734 5.671625 37 H 8.626142 6.565050 6.820634 6.312884 7.046716 38 H 10.104669 8.352799 8.556342 8.275265 8.863506 39 H 8.646898 7.296814 6.938830 7.074677 7.214807 40 H 6.870046 5.155179 4.626923 4.613641 4.791262 41 H 4.048349 3.828855 2.726278 3.862661 3.817575 42 H 5.548015 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346361 44 H 2.716861 1.091089 2.189668 2.811064 4.223247 45 H 3.299424 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883049 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722653 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944598 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756036 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967915 12.730616 9.097342 31 C 4.534389 6.862921 6.616154 11.491488 7.769960 32 H 6.778149 7.957510 7.075130 8.929952 7.175042 33 H 5.731467 7.623101 7.225670 11.307622 8.093146 34 H 2.422940 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940760 37 H 4.829003 2.741401 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408054 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784549 4.035320 2.687869 4.592395 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627039 9.876254 44 H 3.379672 5.139487 5.008742 9.885174 6.130640 45 H 2.556775 3.927372 3.540338 8.132691 4.485853 46 H 2.766980 4.796041 4.187495 8.573707 5.083853 47 H 2.690400 4.482069 4.395355 9.435928 5.582070 48 H 3.436364 5.706829 5.403153 10.241445 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036283 9.077189 9.030881 7.922140 6.712025 27 C 8.697886 9.605019 9.358669 8.136328 7.052381 28 C 10.081133 10.988225 10.717046 9.472511 8.413210 29 C 10.846606 11.853378 11.708249 10.518010 9.377271 30 C 10.332294 11.439232 11.457124 10.361438 9.131448 31 C 8.978973 10.109925 10.189649 9.146656 7.884819 32 H 7.951013 8.403077 8.135508 7.371897 6.861242 33 H 9.105944 10.073243 10.138291 9.240075 8.181397 34 H 5.102823 5.998504 5.846029 4.729599 3.535331 35 H 6.804433 8.074368 8.403164 7.546257 6.171280 36 H 2.932174 4.252795 5.275723 5.289053 4.292011 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247276 9.039778 8.662335 7.388229 6.405611 42 H 11.923663 12.919326 12.745113 11.534163 10.415425 43 H 11.065176 12.224312 12.324942 11.274798 10.012089 44 H 7.095149 8.253883 8.567171 7.791001 6.554633 45 H 5.426224 6.526801 6.825643 6.107240 4.917449 46 H 6.440597 7.428204 7.307456 6.150576 4.919994 47 H 6.779494 7.936318 8.091867 7.127213 5.814839 48 H 7.831907 8.934948 8.934951 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626980 5.615440 6.434932 7.196472 7.206201 33 H 3.175247 3.709723 4.123620 4.110881 3.623958 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340674 9.143707 10.514340 11.166402 10.527597 38 H 10.055524 10.629025 12.014603 12.850497 12.390241 39 H 8.144233 8.173377 9.454821 10.592487 10.577925 40 H 5.893126 6.116818 7.454634 8.467366 8.313467 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324181 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117092 4.163235 0.000000 34 H 4.434914 5.042227 4.992243 0.000000 35 H 2.835495 7.123683 4.774901 3.474303 0.000000 36 H 7.861104 8.762336 8.544100 5.215458 5.207898 37 H 9.150534 8.406419 9.278490 5.631180 6.818202 38 H 11.044691 9.158247 10.911232 7.021993 8.942651 39 H 9.440826 7.425742 9.519093 5.018924 8.084032 40 H 7.126590 6.496674 7.598524 2.751784 5.630508 41 H 3.369662 5.280072 4.272407 3.172680 4.523885 42 H 3.390750 7.977532 4.877957 6.933499 6.066762 43 H 2.136516 7.994230 4.119913 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556163 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427319 6.271314 2.645509 3.063039 47 H 4.425964 8.601981 6.839894 3.873591 2.512081 48 H 3.062080 7.887299 5.749816 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312153 0.000000 38 H 4.712156 2.456456 0.000000 39 H 6.302988 4.960223 4.307014 0.000000 40 H 4.764243 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803809 10.085509 7.323675 5.425287 42 H 11.096166 12.249446 13.921829 11.567018 9.485174 43 H 9.734941 11.177533 13.144240 11.543288 9.235500 44 H 6.030367 7.107145 9.061155 8.306125 6.113390 45 H 4.832731 5.528904 7.345082 6.678411 4.606671 46 H 5.806958 6.876192 8.453100 6.377286 4.041495 47 H 5.372178 6.964971 8.864992 7.545905 5.158568 48 H 6.702979 8.111887 9.923966 8.087159 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981175 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609703215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 581. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000107 0.000000755 0.000000345 2 9 0.000000297 0.000001125 0.000000686 3 9 -0.000000483 0.000000317 -0.000000143 4 8 -0.000000148 -0.000000040 -0.000000207 5 7 0.000000651 -0.000000168 0.000000317 6 7 0.000000862 -0.000000621 0.000000170 7 7 0.000001057 -0.000000524 0.000000395 8 7 -0.000000308 0.000000100 -0.000000103 9 7 -0.000000452 -0.000002046 -0.000001202 10 6 0.000000947 -0.000000835 0.000000174 11 6 0.000001007 -0.000000105 0.000000527 12 6 0.000000511 0.000000096 0.000000365 13 6 0.000000088 0.000000433 0.000000142 14 6 -0.000000234 0.000000655 0.000000210 15 6 -0.000000624 0.000000812 0.000000003 16 6 0.000000072 0.000000430 0.000000138 17 6 -0.000000018 0.000000308 0.000000095 18 6 -0.000000144 -0.000000041 -0.000000065 19 6 -0.000000201 -0.000001841 -0.000000860 20 6 -0.000000187 -0.000000484 -0.000000225 21 6 -0.000000053 -0.000000596 -0.000000389 22 6 -0.000000069 -0.000001035 -0.000000526 23 6 -0.000000404 -0.000001251 -0.000000744 24 6 -0.000000482 -0.000001145 -0.000000884 25 6 -0.000000408 -0.000000763 -0.000000567 26 6 -0.000000042 0.000000524 0.000000266 27 6 -0.000000212 0.000000333 -0.000000020 28 6 -0.000000296 0.000000495 0.000000130 29 6 -0.000000142 0.000000914 0.000000317 30 6 0.000000095 0.000001099 0.000000483 31 6 0.000000122 0.000000916 0.000000501 32 1 0.000001050 -0.000001166 0.000000056 33 1 0.000000915 0.000000187 0.000000611 34 1 -0.000000190 -0.000000184 -0.000000089 35 1 -0.000000058 0.000000961 0.000000402 36 1 0.000000087 0.000000303 0.000000167 37 1 0.000000162 -0.000000409 -0.000000123 38 1 0.000000058 -0.000001159 -0.000000480 39 1 -0.000000618 -0.000001374 -0.000000955 40 1 -0.000000555 -0.000000615 -0.000000583 41 1 -0.000000349 0.000000028 -0.000000198 42 1 -0.000000178 0.000001024 0.000000368 43 1 0.000000185 0.000001397 0.000000746 44 1 0.000000651 0.000000482 0.000000549 45 1 0.000000553 0.000000086 0.000000372 46 1 -0.000000845 0.000000548 -0.000000234 47 1 -0.000000841 0.000001055 0.000000013 48 1 -0.000000722 0.000001018 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 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= -5.68D-11 DEPred=-1.67D-11 R= 3.41D+00 Trust test= 3.41D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.26684233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91944 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000025 0.000004 NO Predicted change in Energy=-1.178417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979601 6.699424 2 9 0 -1.992926 10.817313 2.790001 3 9 0 2.391724 9.344669 -0.041139 4 8 0 1.083766 8.428162 4.480960 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125985 10.941473 5.938223 7 7 0 2.680495 12.652120 4.565142 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766337 4.199555 11.972102 10 6 0 3.039764 11.828162 5.583318 11 6 0 1.458914 12.232382 4.281685 12 6 0 -0.109654 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369927 7.119546 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183657 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981157 4.681603 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362718 10.063659 22 6 0 0.820016 5.786825 10.912812 23 6 0 2.016296 5.273468 10.389818 24 6 0 2.265857 5.345448 9.012164 25 6 0 1.325418 5.920750 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303370 9.709074 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860407 0.785719 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997564 11.885217 6.083294 33 1 0 0.800386 12.633057 3.523742 34 1 0 0.898005 7.980127 5.330227 35 1 0 -2.210837 8.979661 4.144129 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020675 6.776091 10.485700 38 1 0 0.630831 5.739536 11.979777 39 1 0 3.190775 4.948392 8.607664 40 1 0 1.513887 5.969582 7.105306 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471708 0.356971 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490344 6.497007 3.635661 47 1 0 -2.265410 6.519778 3.637630 48 1 0 -1.371613 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447153 3.883772 5.610024 2.852696 0.000000 6 N 5.939292 5.185764 6.194608 3.086514 1.350509 7 N 7.633132 5.325271 5.678067 4.516464 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385323 9 N 9.349189 12.699402 13.140765 9.010799 10.179486 10 C 7.219429 5.844006 6.182411 4.074447 2.083232 11 C 6.595979 4.017804 5.281650 3.827863 1.345665 12 C 4.088688 3.015327 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927834 18 C 2.543211 6.359074 8.775228 4.071884 5.348032 19 C 8.188816 11.582904 12.241453 7.976194 9.179794 20 C 3.982842 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734568 10.828693 6.071168 7.054562 22 C 6.073791 9.959845 11.624008 6.958084 7.965348 23 C 6.764638 10.225718 11.203593 6.762863 8.012624 24 C 6.297181 9.316322 9.898076 5.606449 7.152833 25 C 4.981850 7.997017 8.961796 4.468595 6.129278 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931967 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682266 32 H 8.007343 6.918973 6.822154 4.796762 3.125431 33 H 6.776534 3.411436 5.104334 4.321772 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605829 6.040633 6.851345 37 H 4.423417 8.746458 11.360299 6.573804 7.304347 38 H 6.770046 10.822196 12.672812 7.979105 8.813112 39 H 7.122441 9.755009 9.734861 5.794650 7.480960 40 H 4.926429 7.376997 7.951949 3.621714 5.633335 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994215 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150508 2.316473 6.159691 3.361969 2.072169 45 H 3.497458 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190210 47 H 3.463492 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195211 11.291056 7.632472 0.000000 10 C 1.321805 1.358184 5.750362 9.976978 0.000000 11 C 2.203530 1.322417 5.676947 11.357509 2.087278 12 C 2.435019 3.603345 3.376479 10.049089 3.473956 13 C 3.297844 4.422840 2.970391 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364901 6.792777 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039419 8.044843 2.306741 7.760518 7.355083 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261972 10.414788 6.486625 1.163221 9.128224 20 C 5.644378 7.883937 2.462906 5.393102 6.870768 21 C 6.556410 8.807977 3.732663 4.832395 7.737526 22 C 7.281654 9.533445 4.877859 3.510317 8.356347 23 C 7.207982 9.424039 5.089848 2.592210 8.192310 24 C 6.386249 8.563608 4.252126 3.510804 7.374381 25 C 5.553175 7.756035 2.871231 4.833460 6.673613 26 C 4.022939 4.382451 4.426895 11.345025 4.658958 27 C 4.396839 4.502875 5.181690 11.508516 4.787242 28 C 5.482399 5.080283 6.531170 12.821388 5.634369 29 C 6.175021 5.529948 7.207921 13.914758 6.305134 30 C 5.915500 5.427853 6.690447 13.789893 6.207704 31 C 4.908434 4.873105 5.365947 12.571721 5.433827 32 H 2.101074 2.151185 6.371523 9.685088 1.081949 33 H 3.232397 2.149346 6.170080 12.300228 3.147145 34 H 3.262999 5.058670 1.906682 8.162999 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909623 8.932967 3.350806 7.717452 8.208699 37 H 6.923252 9.125753 4.073565 5.635903 8.126741 38 H 8.111474 10.342232 5.835937 3.493278 9.153634 39 H 6.646556 8.714917 4.891960 3.494491 7.516694 40 H 5.143583 7.243598 2.525536 5.647320 6.242412 41 H 4.188414 4.577615 4.923456 10.698694 4.595732 42 H 7.122867 6.256764 8.280926 14.915693 7.130740 43 H 6.712466 6.093353 7.452642 14.704487 6.974847 44 H 3.262904 3.954966 4.085785 10.978681 4.118102 45 H 2.525568 4.187328 2.767144 9.223503 3.752847 46 H 5.648030 6.985955 2.990063 9.638146 6.684028 47 H 6.642926 7.932709 3.470417 10.546508 7.753033 48 H 6.086535 6.954893 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672503 18 C 6.681403 4.387820 4.270031 3.670743 4.346645 19 C 10.395030 8.971956 8.927801 8.919857 9.263327 20 C 7.400799 5.369041 5.282672 4.933504 5.478243 21 C 8.387344 6.411920 6.528212 6.146269 6.769016 22 C 9.269587 7.492017 7.594777 7.344563 7.885158 23 C 9.276122 7.683366 7.628820 7.543308 7.934233 24 C 8.393953 6.839687 6.597734 6.599000 6.872923 25 C 7.415395 5.641219 5.342546 5.237036 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752897 3.588085 2.534632 3.622768 3.664269 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131706 5.747480 5.876955 4.951734 5.671630 37 H 8.626081 6.565000 6.820606 6.312874 7.046724 38 H 10.104623 8.352760 8.556321 8.275258 8.863514 39 H 8.646961 7.296843 6.938850 7.074684 7.214800 40 H 6.870118 5.155220 4.626952 4.613648 4.791250 41 H 4.048370 3.828854 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081097 4.701141 5.099711 5.346364 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290126 6.762853 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224540 7.967912 12.730615 9.097340 31 C 4.534389 6.862918 6.616151 11.491486 7.769958 32 H 6.778156 7.957521 7.075142 8.929973 7.175056 33 H 5.731465 7.623086 7.225664 11.307627 8.093144 34 H 2.422942 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885164 6.130628 45 H 2.556775 3.927365 3.540330 8.132681 4.485842 46 H 2.766980 4.796045 4.187497 8.573708 5.083855 47 H 2.690401 4.482075 4.395359 9.435930 5.582074 48 H 3.436364 5.706833 5.403154 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030879 7.922152 6.712039 27 C 8.697874 9.605008 9.358669 8.136342 7.052396 28 C 10.081120 10.988214 10.717047 9.472525 8.413224 29 C 10.846593 11.853366 11.708249 10.518023 9.377284 30 C 10.332278 11.439219 11.457122 10.361449 9.131460 31 C 8.978957 10.109911 10.189646 9.146666 7.884831 32 H 7.950993 8.403062 8.135527 7.371952 6.861297 33 H 9.105908 10.073214 10.138293 9.240110 8.181433 34 H 5.102810 5.998493 5.846028 4.729611 3.535346 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932181 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662337 7.388244 6.405627 42 H 11.923649 12.919314 12.745114 11.534175 10.415439 43 H 11.065160 12.224298 12.324939 11.274808 10.012100 44 H 7.095114 8.253852 8.567160 7.791011 6.554645 45 H 5.426188 6.526770 6.825632 6.107251 4.917465 46 H 6.440605 7.428211 7.307457 6.150570 4.919988 47 H 6.779508 7.936331 8.091869 7.127205 5.814829 48 H 7.831911 8.934951 8.934951 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626965 5.615420 6.434905 7.196445 7.206179 33 H 3.175268 3.709758 4.123655 4.110906 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340647 9.143683 10.514317 11.166376 10.527569 38 H 10.055503 10.629007 12.014585 12.850477 12.390220 39 H 8.144255 8.173401 9.454845 10.592511 10.577946 40 H 5.893154 6.116848 7.454662 8.467392 8.313492 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731830 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042232 4.992261 0.000000 35 H 2.835494 7.123683 4.774897 3.474305 0.000000 36 H 7.861101 8.762348 8.544081 5.215458 5.207899 37 H 9.150506 8.406371 9.278425 5.631158 6.818191 38 H 11.044670 9.158210 10.911183 7.021977 8.942643 39 H 9.440846 7.425826 9.519154 5.018945 8.084038 40 H 7.126615 6.496761 7.598591 2.751819 5.630516 41 H 3.369662 5.280054 4.272445 3.172681 4.523885 42 H 3.390750 7.977502 4.877982 6.933499 6.066761 43 H 2.136516 7.994208 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246821 7.427317 6.271333 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887290 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803788 10.085492 7.323701 5.425319 42 H 11.096165 12.249421 13.921810 11.567041 9.485200 43 H 9.734938 11.177504 13.144218 11.543307 9.235523 44 H 6.030353 7.107090 9.061113 8.306150 6.113423 45 H 4.832724 5.528848 7.345039 6.678437 4.606710 46 H 5.806962 6.876203 8.453110 6.377277 4.041479 47 H 5.372186 6.964993 8.865011 7.545889 5.158544 48 H 6.702983 8.111892 9.923971 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609235965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000030 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2565. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3508 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2565. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2422 2242. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000003 0.000000780 0.000000312 2 9 0.000000344 0.000001116 0.000000677 3 9 -0.000000458 0.000000301 -0.000000147 4 8 -0.000000197 -0.000000073 -0.000000014 5 7 0.000000966 -0.000000268 0.000000526 6 7 0.000000490 -0.000000452 -0.000000072 7 7 0.000001326 -0.000000401 0.000000334 8 7 -0.000000279 0.000000121 -0.000000120 9 7 -0.000000448 -0.000002054 -0.000001208 10 6 0.000000995 -0.000000918 0.000000332 11 6 0.000000607 -0.000000338 0.000000473 12 6 0.000000589 0.000000357 0.000000411 13 6 -0.000000031 0.000000263 0.000000147 14 6 -0.000000189 0.000000709 0.000000193 15 6 -0.000000697 0.000000835 -0.000000023 16 6 -0.000000036 0.000000407 0.000000223 17 6 -0.000000069 0.000000283 0.000000218 18 6 -0.000000039 0.000000006 -0.000000288 19 6 -0.000000253 -0.000001793 -0.000000869 20 6 -0.000000178 -0.000000489 -0.000000346 21 6 -0.000000035 -0.000000655 -0.000000227 22 6 -0.000000178 -0.000001025 -0.000000484 23 6 -0.000000295 -0.000001302 -0.000000833 24 6 -0.000000438 -0.000001133 -0.000000800 25 6 -0.000000406 -0.000000704 -0.000000596 26 6 -0.000000037 0.000000538 0.000000168 27 6 -0.000000319 0.000000342 0.000000097 28 6 -0.000000255 0.000000504 0.000000051 29 6 -0.000000149 0.000000903 0.000000303 30 6 0.000000018 0.000001105 0.000000600 31 6 0.000000187 0.000000852 0.000000498 32 1 0.000001095 -0.000001149 0.000000085 33 1 0.000000959 0.000000217 0.000000574 34 1 -0.000000149 -0.000000101 -0.000000249 35 1 -0.000000025 0.000000946 0.000000411 36 1 -0.000000014 0.000000316 0.000000179 37 1 0.000000138 -0.000000470 -0.000000106 38 1 0.000000033 -0.000001190 -0.000000491 39 1 -0.000000607 -0.000001338 -0.000000969 40 1 -0.000000511 -0.000000604 -0.000000552 41 1 -0.000000354 0.000000032 -0.000000196 42 1 -0.000000177 0.000001036 0.000000343 43 1 0.000000193 0.000001403 0.000000725 44 1 0.000000684 0.000000451 0.000000628 45 1 0.000000554 0.000000047 0.000000268 46 1 -0.000000831 0.000000541 -0.000000227 47 1 -0.000000812 0.000001060 0.000000004 48 1 -0.000000719 0.000000985 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000051 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= 5.87D-11 DEPred=-1.18D-11 R=-4.98D+00 Trust test=-4.98D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.54266986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.097544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979603 6.699428 2 9 0 -1.992928 10.817319 2.789999 3 9 0 2.391710 9.344652 -0.041146 4 8 0 1.083761 8.428167 4.480960 5 7 0 1.110822 11.214834 5.090536 6 7 0 2.125978 10.941474 5.938243 7 7 0 2.680531 12.652086 4.565136 8 7 0 -0.489388 7.380092 6.492352 9 7 0 3.766346 4.199567 11.972100 10 6 0 3.039774 11.828144 5.583335 11 6 0 1.458950 12.232357 4.281669 12 6 0 -0.109652 10.439081 5.114305 13 6 0 -0.053144 9.196328 4.182762 14 6 0 -1.352565 8.344652 4.379816 15 6 0 -1.369939 7.119555 3.456027 16 6 0 -1.475391 7.895779 5.810370 17 6 0 -2.183659 7.277681 8.054406 18 6 0 -0.864066 7.030351 7.772210 19 6 0 2.981164 4.681613 11.262026 20 6 0 0.123594 6.433527 8.681912 21 6 0 -0.110622 6.362665 10.063653 22 6 0 0.819993 5.786774 10.912805 23 6 0 2.016302 5.273475 10.389818 24 6 0 2.265887 5.345510 9.012171 25 6 0 1.325445 5.920810 8.171881 26 6 0 0.072051 9.645870 2.730911 27 6 0 1.188577 9.284519 1.974887 28 6 0 1.303359 9.709063 0.659846 29 6 0 0.339643 10.492817 0.044269 30 6 0 -0.778893 10.860403 0.785715 31 6 0 -0.891562 10.436088 2.100024 32 1 0 3.997567 11.885199 6.083326 33 1 0 0.800439 12.633025 3.523706 34 1 0 0.898001 7.980135 5.330228 35 1 0 -2.210841 8.979674 4.144137 36 1 0 -2.733854 7.070062 8.960987 37 1 0 -1.020723 6.775990 10.485692 38 1 0 0.630788 5.739441 11.979765 39 1 0 3.190826 4.948500 8.607676 40 1 0 1.513934 5.969683 7.105319 41 1 0 1.961094 8.671638 2.422040 42 1 0 0.462825 10.805704 -0.986432 43 1 0 -1.565317 11.471706 0.356966 44 1 0 -0.941785 11.087795 4.836456 45 1 0 -0.251484 10.115242 6.146726 46 1 0 -0.490357 6.497014 3.635664 47 1 0 -2.265424 6.519789 3.637640 48 1 0 -1.371630 7.427561 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638884 4.246577 4.795845 0.000000 5 N 5.447161 3.883781 5.610029 2.852688 0.000000 6 N 5.939287 5.185773 6.194639 3.086520 1.350509 7 N 7.633142 5.325289 5.678061 4.516442 2.192197 8 N 2.556046 5.270918 7.405864 2.760245 4.385316 9 N 9.349190 12.699404 13.140761 9.010799 10.179474 10 C 7.219427 5.844021 6.182436 4.074440 2.083232 11 C 6.595995 4.017820 5.281630 3.827839 1.345665 12 C 4.088699 3.015326 5.833804 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500647 14 C 2.848751 3.008598 5.879159 2.439855 3.848550 15 C 3.715524 3.808565 5.597436 2.963714 5.059358 16 C 1.737195 4.233897 7.161979 2.932580 4.268815 17 C 1.714619 6.346605 9.525982 4.976863 5.927841 18 C 2.543212 6.359079 8.775227 4.071884 5.348033 19 C 8.188818 11.582907 12.241450 7.976193 9.179784 20 C 3.982842 7.642770 9.471576 4.748526 6.060816 21 C 4.699231 8.734590 10.828707 6.071187 7.054599 22 C 6.073790 9.959864 11.624020 6.958100 7.965377 23 C 6.764640 10.225721 11.203590 6.762863 8.012616 24 C 6.297184 9.316309 9.898056 5.606430 7.152786 25 C 4.981854 7.997003 8.961776 4.468573 6.129228 26 C 5.268038 2.374853 3.627100 2.359879 3.018033 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595436 4.078148 1.344878 4.036066 4.683528 29 C 7.844188 3.617350 2.352990 4.949820 5.155661 30 C 6.931971 2.343692 3.610253 4.800009 4.714672 31 C 5.611596 1.354404 4.068872 3.688157 3.682275 32 H 8.007336 6.918989 6.822193 4.796760 3.125431 33 H 6.776560 3.411453 5.104284 4.321740 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250542 35 H 2.845900 2.293058 6.231636 3.357381 4.114007 36 H 2.448585 7.257548 10.605827 6.040635 6.851354 37 H 4.423414 8.746497 11.360327 6.573837 7.304417 38 H 6.770044 10.822224 12.672833 7.979129 8.813163 39 H 7.122445 9.754984 9.734827 5.794617 7.480884 40 H 4.926436 7.376968 7.951910 3.621664 5.633246 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877648 4.504696 2.597853 5.994216 6.125098 43 H 7.374421 2.555528 4.510091 5.769582 5.443748 44 H 4.150530 2.316473 6.159687 3.361969 2.072171 45 H 3.497465 3.846187 6.772743 2.721007 2.044631 46 H 4.208444 4.651656 5.471224 2.630917 5.190207 47 H 3.463480 4.388794 6.572839 3.945901 5.962666 48 H 4.611359 3.467373 4.882059 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453158 6.446430 0.000000 9 N 9.195192 11.291022 7.632474 0.000000 10 C 1.321805 1.358184 5.750345 9.976944 0.000000 11 C 2.203530 1.322417 5.676937 11.357488 2.087278 12 C 2.435018 3.603345 3.376481 10.049092 3.473956 13 C 3.297851 4.422833 2.970392 10.011489 4.295836 14 C 4.612206 5.903744 2.477551 10.051257 5.733744 15 C 5.743684 6.945886 3.172148 10.364905 6.792778 16 C 4.718312 6.437760 1.305080 8.894083 5.991808 17 C 6.039412 8.044848 2.306741 7.760520 7.355077 18 C 5.253635 7.379254 1.378673 6.862443 6.561247 19 C 8.261953 10.414756 6.486626 1.163221 9.128191 20 C 5.644364 7.883923 2.462906 5.393103 6.870748 21 C 6.556438 8.808010 3.732669 4.832395 7.737552 22 C 7.281675 9.533468 4.877863 3.510317 8.356365 23 C 7.207965 9.424013 5.089849 2.592210 8.192281 24 C 6.386190 8.563533 4.252123 3.510804 7.374304 25 C 5.553113 7.755962 2.871226 4.833461 6.673537 26 C 4.022957 4.382451 4.426895 11.345025 4.658972 27 C 4.396864 4.502869 5.181689 11.508514 4.787260 28 C 5.482428 5.080283 6.531169 12.821386 5.634393 29 C 6.175048 5.529959 7.207921 13.914756 6.305161 30 C 5.915522 5.427870 6.690447 13.789893 6.207729 31 C 4.908451 4.873118 5.365948 12.571722 5.433846 32 H 2.101074 2.151185 6.371503 9.685043 1.081949 33 H 3.232396 2.149346 6.170074 12.300210 3.147146 34 H 3.262996 5.058647 1.906681 8.163000 4.411171 35 H 5.086794 6.131017 3.322073 10.947748 6.144431 36 H 6.909615 8.932976 3.350807 7.717457 8.208694 37 H 6.923313 9.125829 4.073575 5.635902 8.126807 38 H 8.111518 10.342284 5.835943 3.493279 9.153679 39 H 6.646466 8.714801 4.891954 3.494492 7.516579 40 H 5.143479 7.243479 2.525527 5.647320 6.242291 41 H 4.188439 4.577599 4.923453 10.698692 4.595744 42 H 7.122895 6.256776 8.280926 14.915691 7.130770 43 H 6.712486 6.093375 7.452643 14.704488 6.974873 44 H 3.262900 3.954971 4.085794 10.978688 4.118102 45 H 2.525559 4.187328 2.767147 9.223511 3.752842 46 H 5.648036 6.985940 2.990066 9.638151 6.684025 47 H 6.642927 7.932703 3.470418 10.546511 7.753031 48 H 6.086546 6.954889 4.179177 11.326859 6.993618 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393182 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901275 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969535 2.522563 1.504346 2.481244 17 C 7.214635 4.789588 4.817668 3.915578 4.672498 18 C 6.681404 4.387829 4.270034 3.670743 4.346643 19 C 10.395012 8.971960 8.927803 8.919859 9.263330 20 C 7.400794 5.369049 5.282675 4.933505 5.478243 21 C 8.387383 6.411959 6.528234 6.146275 6.769010 22 C 9.269616 7.492050 7.594795 7.344569 7.885154 23 C 9.276107 7.683372 7.628822 7.543309 7.934236 24 C 8.393894 6.839664 6.597719 6.598997 6.872933 25 C 7.415336 5.641192 5.342527 5.237032 5.562496 26 C 3.319375 2.518484 1.525002 2.538028 2.997899 27 C 3.752878 3.588086 2.534632 3.622767 3.664267 28 C 4.416879 4.729876 3.809715 4.770087 4.655180 29 C 4.715337 5.090188 4.354571 5.125929 5.093295 30 C 4.371715 4.400237 3.851725 4.424440 4.633988 31 C 3.675740 3.114046 2.564712 3.127951 3.614828 32 H 3.132262 4.460886 5.220194 6.637871 7.643572 33 H 1.081054 2.858611 3.601922 4.874268 5.925662 34 H 4.415375 2.666159 1.923663 2.470061 3.065417 35 H 4.905734 2.736072 2.168891 1.093359 2.154218 36 H 8.131723 5.747494 5.876959 4.951733 5.671622 37 H 8.626159 6.565065 6.820643 6.312886 7.046714 38 H 10.104677 8.352809 8.556348 8.275267 8.863506 39 H 8.646867 7.296799 6.938821 7.074677 7.214814 40 H 6.870016 5.155162 4.626912 4.613639 4.791270 41 H 4.048343 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176490 6.056580 43 H 5.012791 5.081097 4.701141 5.099711 5.346360 44 H 2.716863 1.091089 2.189668 2.811065 4.223249 45 H 3.299424 1.091275 2.177360 2.733009 4.179108 46 H 6.091903 4.227435 2.788685 2.170468 1.092470 47 H 6.849757 4.710493 3.514996 2.171235 1.092975 48 H 5.883048 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722653 3.028500 2.502837 3.717684 1.403242 22 C 5.979259 4.406266 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270246 1.428988 2.800894 24 C 5.545499 4.944599 3.764677 2.452393 2.425339 25 C 4.161961 3.764135 2.486920 3.718335 1.402660 26 C 3.865289 6.247891 5.756036 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126772 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992577 8.553283 12.906812 9.546381 30 C 5.875480 8.224544 7.967915 12.730616 9.097342 31 C 4.534390 6.862923 6.616154 11.491487 7.769960 32 H 6.778145 7.957508 7.075122 8.929930 7.175029 33 H 5.731468 7.623108 7.225671 11.307613 8.093144 34 H 2.422940 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802785 5.702968 36 H 3.491694 1.080606 2.216050 6.607640 2.940760 37 H 4.829004 2.741398 2.729876 4.583035 2.163415 38 H 6.866383 5.069096 4.648070 2.675522 3.408055 39 H 6.187484 5.883560 4.634032 2.675960 3.408626 40 H 3.784548 4.035322 2.687870 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616397 43 H 6.521883 8.787649 8.671980 13.627039 9.876254 44 H 3.379676 5.139496 5.008747 9.885173 6.130642 45 H 2.556776 3.927378 3.540341 8.132690 4.485853 46 H 2.766980 4.796039 4.187496 8.573712 5.083855 47 H 2.690400 4.482065 4.395355 9.435933 5.582071 48 H 3.436364 5.706827 5.403153 10.241450 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036287 9.077192 9.030880 7.922135 6.712020 27 C 8.697890 9.605022 9.358668 8.136323 7.052376 28 C 10.081136 10.988228 10.717046 9.472506 8.413205 29 C 10.846610 11.853381 11.708249 10.518006 9.377266 30 C 10.332298 11.439235 11.457123 10.361433 9.131444 31 C 8.978977 10.109928 10.189648 9.146652 7.884815 32 H 7.951013 8.403073 8.135489 7.371864 6.861212 33 H 9.105952 10.073247 10.138283 9.240057 8.181381 34 H 5.102827 5.998507 5.846029 4.729594 3.535325 35 H 6.804434 8.074369 8.403164 7.546256 6.171279 36 H 2.932172 4.252794 5.275724 5.289056 4.292013 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247279 9.039781 8.662335 7.388224 6.405605 42 H 11.923666 12.919329 12.745113 11.534158 10.415421 43 H 11.065180 12.224316 12.324941 11.274793 10.012085 44 H 7.095159 8.253890 8.567171 7.790994 6.554626 45 H 5.426233 6.526807 6.825642 6.107232 4.917441 46 H 6.440598 7.428206 7.307461 6.150583 4.920001 47 H 6.779491 7.936317 8.091871 7.127221 5.814847 48 H 7.831907 8.934949 8.934955 7.822171 6.539957 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626984 5.615446 6.434940 7.196481 7.206210 33 H 3.175242 3.709715 4.123612 4.110877 3.623958 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033419 9.220826 37 H 8.340682 9.143715 10.514347 11.166409 10.527604 38 H 10.055529 10.629031 12.014608 12.850502 12.390247 39 H 8.144225 8.173368 9.454813 10.592480 10.577917 40 H 5.893117 6.116808 7.454625 8.467357 8.313459 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938182 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438185 46 H 3.324180 3.653380 4.731825 5.436309 5.219638 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192213 3.926268 4.231991 3.842703 31 32 33 34 35 31 C 0.000000 32 H 6.470719 0.000000 33 H 3.117093 4.163235 0.000000 34 H 4.434913 5.042221 4.992236 0.000000 35 H 2.835496 7.123683 4.774904 3.474303 0.000000 36 H 7.861106 8.762334 8.544109 5.215459 5.207898 37 H 9.150542 8.406430 9.278509 5.631187 6.818205 38 H 11.044697 9.158250 10.911242 7.021998 8.942652 39 H 9.440818 7.425696 9.519066 5.018916 8.084030 40 H 7.126582 6.496632 7.598497 2.751771 5.630506 41 H 3.369662 5.280076 4.272396 3.172680 4.523885 42 H 3.390750 7.977542 4.877953 6.933499 6.066762 43 H 2.136516 7.994239 4.119916 6.556854 4.579256 44 H 2.813415 5.156330 2.673274 3.645020 2.556165 45 H 4.109554 4.603390 3.784971 2.558646 3.023070 46 H 4.246817 7.427317 6.271309 2.645512 3.063039 47 H 4.425964 8.601979 6.839893 3.873592 2.512081 48 H 3.062079 7.887301 5.749813 3.741405 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312146 0.000000 38 H 4.712153 2.456456 0.000000 39 H 6.302991 4.960223 4.307014 0.000000 40 H 4.764246 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803816 10.085514 7.323666 5.425276 42 H 11.096167 12.249454 13.921835 11.567010 9.485166 43 H 9.734943 11.177540 13.144246 11.543280 9.235492 44 H 6.030376 7.107162 9.061166 8.306113 6.113376 45 H 4.832737 5.528920 7.345093 6.678398 4.606655 46 H 5.806955 6.876190 8.453100 6.377296 4.041506 47 H 5.372174 6.964964 8.864989 7.545917 5.158581 48 H 6.702976 8.111885 9.923966 8.087166 5.702642 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996543 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494493 6.390394 6.054168 4.766650 4.410677 47 H 4.896079 6.869822 5.981175 4.904677 4.824805 48 H 3.557384 5.128037 4.538487 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610710303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000035 -0.000007 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000092 0.000000754 0.000000342 2 9 0.000000278 0.000001130 0.000000700 3 9 -0.000000506 0.000000327 -0.000000126 4 8 -0.000000126 -0.000000045 -0.000000229 5 7 0.000000621 -0.000000043 0.000000182 6 7 0.000000991 -0.000000730 0.000000335 7 7 0.000000854 -0.000000600 0.000000372 8 7 -0.000000251 0.000000042 -0.000000015 9 7 -0.000000414 -0.000002069 -0.000001167 10 6 0.000000964 -0.000000784 0.000000135 11 6 0.000001156 0.000000027 0.000000481 12 6 0.000000429 0.000000013 0.000000362 13 6 0.000000094 0.000000411 0.000000145 14 6 -0.000000217 0.000000662 0.000000193 15 6 -0.000000618 0.000000807 0.000000006 16 6 -0.000000025 0.000000483 0.000000037 17 6 0.000000044 0.000000301 0.000000067 18 6 -0.000000176 -0.000000069 0.000000063 19 6 -0.000000282 -0.000001793 -0.000000935 20 6 -0.000000205 -0.000000471 -0.000000229 21 6 -0.000000019 -0.000000595 -0.000000445 22 6 -0.000000043 -0.000001044 -0.000000536 23 6 -0.000000421 -0.000001242 -0.000000757 24 6 -0.000000478 -0.000001156 -0.000000858 25 6 -0.000000437 -0.000000766 -0.000000507 26 6 -0.000000034 0.000000521 0.000000296 27 6 -0.000000161 0.000000326 -0.000000074 28 6 -0.000000303 0.000000498 0.000000132 29 6 -0.000000134 0.000000905 0.000000333 30 6 0.000000122 0.000001098 0.000000437 31 6 0.000000078 0.000000950 0.000000491 32 1 0.000001038 -0.000001174 0.000000059 33 1 0.000000945 0.000000149 0.000000666 34 1 -0.000000203 -0.000000186 -0.000000070 35 1 -0.000000069 0.000000972 0.000000400 36 1 0.000000105 0.000000306 0.000000148 37 1 0.000000166 -0.000000402 -0.000000116 38 1 0.000000070 -0.000001155 -0.000000490 39 1 -0.000000631 -0.000001380 -0.000000945 40 1 -0.000000550 -0.000000623 -0.000000604 41 1 -0.000000346 0.000000028 -0.000000197 42 1 -0.000000181 0.000001022 0.000000381 43 1 0.000000185 0.000001394 0.000000753 44 1 0.000000644 0.000000498 0.000000527 45 1 0.000000543 0.000000067 0.000000422 46 1 -0.000000840 0.000000546 -0.000000232 47 1 -0.000000845 0.000001059 0.000000019 48 1 -0.000000721 0.000001028 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000050 Search for a local minimum. Step number 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-11 DEPred=-2.10D-11 R= 3.47D+00 Trust test= 3.47D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.92287641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 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3.13960 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11699 0.00000 0.00000 0.00000 0.00000 -3.11699 D88 0.01521 0.00000 0.00000 0.00000 0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 D93 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D95 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 -0.00000 -0.00000 0.00491 D101 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D102 0.01328 0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.400214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979600 6.699423 2 9 0 -1.992926 10.817312 2.790001 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428162 4.480960 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125986 10.941473 5.938220 7 7 0 2.680492 12.652123 4.565142 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766335 4.199553 11.972103 10 6 0 3.039764 11.828163 5.583315 11 6 0 1.458911 12.232385 4.281686 12 6 0 -0.109653 10.439071 5.114310 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352560 8.344642 4.379811 15 6 0 -1.369926 7.119545 3.456021 16 6 0 -1.475388 7.895768 5.810364 17 6 0 -2.183656 7.277682 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681602 11.262028 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362721 10.063660 22 6 0 0.820017 5.786827 10.912812 23 6 0 2.016296 5.273467 10.389819 24 6 0 2.265855 5.345444 9.012164 25 6 0 1.325416 5.920746 8.171873 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659853 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778886 10.860407 0.785720 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997565 11.885219 6.083290 33 1 0 0.800381 12.633060 3.523745 34 1 0 0.898006 7.980127 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733850 7.070065 8.960986 37 1 0 -1.020672 6.776098 10.485701 38 1 0 0.630833 5.739541 11.979779 39 1 0 3.190772 4.948385 8.607664 40 1 0 1.513884 5.969576 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805719 -0.986424 43 1 0 -1.565312 11.471708 0.356971 44 1 0 -0.941794 11.087778 4.836466 45 1 0 -0.251479 10.115229 6.146731 46 1 0 -0.490343 6.497007 3.635661 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447154 3.883771 5.610024 2.852697 0.000000 6 N 5.939294 5.185763 6.194605 3.086513 1.350509 7 N 7.633132 5.325269 5.678067 4.516466 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385324 9 N 9.349189 12.699402 13.140767 9.010800 10.179488 10 C 7.219430 5.844005 6.182408 4.074447 2.083232 11 C 6.595978 4.017803 5.281652 3.827866 1.345665 12 C 4.088688 3.015326 5.833803 2.422631 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737196 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976862 5.927834 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582904 12.241455 7.976194 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734567 10.828693 6.071168 7.054560 22 C 6.073791 9.959844 11.624008 6.958084 7.965347 23 C 6.764638 10.225718 11.203594 6.762863 8.012626 24 C 6.297181 9.316323 9.898078 5.606451 7.152837 25 C 4.981850 7.997018 8.961799 4.468597 6.129282 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424980 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155651 30 C 6.931966 2.343692 3.610253 4.800010 4.714661 31 C 5.611591 1.354404 4.068872 3.688158 3.682266 32 H 8.007345 6.918971 6.822151 4.796763 3.125431 33 H 6.776532 3.411435 5.104339 4.321775 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851346 37 H 4.423417 8.746456 11.360298 6.573803 7.304343 38 H 6.770047 10.822194 12.672812 7.979104 8.813110 39 H 7.122441 9.755011 9.734865 5.794653 7.480966 40 H 4.926429 7.376999 7.951952 3.621717 5.633342 41 H 6.560961 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597852 5.994216 6.125088 43 H 7.374416 2.555528 4.510091 5.769582 5.443736 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497458 3.846192 6.772741 2.721005 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463491 4.388796 6.572843 3.945898 5.962667 48 H 4.611365 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195214 11.291061 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976983 0.000000 11 C 2.203530 1.322417 5.676948 11.357512 2.087278 12 C 2.435019 3.603345 3.376478 10.049089 3.473956 13 C 3.297843 4.422840 2.970392 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364901 6.792777 16 C 4.718321 6.437766 1.305080 8.894082 5.991817 17 C 6.039422 8.044843 2.306741 7.760518 7.355085 18 C 5.253648 7.379263 1.378673 6.862442 6.561262 19 C 8.261975 10.414792 6.486625 1.163221 9.128228 20 C 5.644380 7.883940 2.462906 5.393102 6.870770 21 C 6.556410 8.807976 3.732663 4.832395 7.737526 22 C 7.281654 9.533445 4.877859 3.510317 8.356348 23 C 7.207985 9.424043 5.089847 2.592210 8.192314 24 C 6.386254 8.563615 4.252126 3.510804 7.374387 25 C 5.553180 7.756041 2.871232 4.833460 6.673619 26 C 4.022937 4.382451 4.426895 11.345026 4.658956 27 C 4.396836 4.502876 5.181691 11.508517 4.787241 28 C 5.482396 5.080283 6.531171 12.821389 5.634366 29 C 6.175019 5.529948 7.207921 13.914759 6.305132 30 C 5.915498 5.427852 6.690447 13.789894 6.207702 31 C 4.908432 4.873104 5.365947 12.571721 5.433825 32 H 2.101074 2.151185 6.371525 9.685094 1.081949 33 H 3.232397 2.149346 6.170081 12.300231 3.147145 34 H 3.262999 5.058672 1.906683 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909625 8.932968 3.350806 7.717452 8.208701 37 H 6.923250 9.125750 4.073564 5.635904 8.126739 38 H 8.111473 10.342230 5.835937 3.493279 9.153633 39 H 6.646563 8.714927 4.891960 3.494491 7.516703 40 H 5.143590 7.243607 2.525537 5.647321 6.242420 41 H 4.188412 4.577617 4.923456 10.698696 4.595730 42 H 7.122864 6.256763 8.280927 14.915694 7.130738 43 H 6.712464 6.093351 7.452642 14.704488 6.974845 44 H 3.262904 3.954965 4.085784 10.978681 4.118101 45 H 2.525569 4.187328 2.767144 9.223503 3.752847 46 H 5.648029 6.985956 2.990063 9.638146 6.684029 47 H 6.642926 7.932710 3.470417 10.546508 7.753033 48 H 6.086534 6.954893 4.179175 11.326855 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672503 18 C 6.681404 4.387819 4.270031 3.670743 4.346645 19 C 10.395033 8.971956 8.927802 8.919858 9.263327 20 C 7.400800 5.369041 5.282672 4.933504 5.478244 21 C 8.387343 6.411918 6.528211 6.146268 6.769016 22 C 9.269586 7.492015 7.594776 7.344563 7.885159 23 C 9.276125 7.683367 7.628820 7.543308 7.934233 24 C 8.393958 6.839689 6.597736 6.599000 6.872922 25 C 7.415399 5.641221 5.342547 5.237037 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752899 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858609 3.601940 4.874273 5.925679 34 H 4.415399 2.666159 1.923663 2.470062 3.065414 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131706 5.747481 5.876955 4.951734 5.671629 37 H 8.626076 6.564996 6.820604 6.312873 7.046725 38 H 10.104620 8.352758 8.556320 8.275258 8.863515 39 H 8.646969 7.296846 6.938853 7.074684 7.214799 40 H 6.870125 5.155224 4.626955 4.613649 4.791249 41 H 4.048373 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012778 5.081097 4.701141 5.099710 5.346363 44 H 2.716853 1.091089 2.189667 2.811059 4.223244 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091921 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871988 7.236016 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778158 7.957524 7.075144 8.929979 7.175059 33 H 5.731465 7.623085 7.225664 11.307630 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583037 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784552 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139472 5.008729 9.885165 6.130627 45 H 2.556775 3.927365 3.540329 8.132681 4.485842 46 H 2.766980 4.796045 4.187498 8.573708 5.083855 47 H 2.690402 4.482075 4.395359 9.435931 5.582074 48 H 3.436364 5.706833 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136344 7.052398 28 C 10.081119 10.988214 10.717048 9.472527 8.413226 29 C 10.846592 11.853366 11.708250 10.518024 9.377286 30 C 10.332277 11.439218 11.457122 10.361450 9.131462 31 C 8.978956 10.109910 10.189646 9.146668 7.884832 32 H 7.950995 8.403064 8.135532 7.371960 6.861304 33 H 9.105906 10.073213 10.138295 9.240114 8.181437 34 H 5.102810 5.998492 5.846029 4.729612 3.535347 35 H 6.804427 8.074362 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388246 6.405629 42 H 11.923648 12.919314 12.745114 11.534177 10.415440 43 H 11.065159 12.224297 12.324939 11.274809 10.012101 44 H 7.095112 8.253850 8.567160 7.791012 6.554647 45 H 5.426186 6.526768 6.825632 6.107252 4.917467 46 H 6.440606 7.428212 7.307457 6.150570 4.919987 47 H 6.779509 7.936331 8.091869 7.127204 5.814828 48 H 7.831911 8.934952 8.934951 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626963 5.615417 6.434902 7.196442 7.206176 33 H 3.175270 3.709762 4.123660 4.110910 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340645 9.143682 10.514315 11.166375 10.527567 38 H 10.055502 10.629007 12.014584 12.850477 12.390219 39 H 8.144257 8.173404 9.454848 10.592513 10.577949 40 H 5.893157 6.116851 7.454665 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470694 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992264 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861101 8.762351 8.544080 5.215458 5.207899 37 H 9.150503 8.406369 9.278420 5.631157 6.818189 38 H 11.044668 9.158210 10.911180 7.021976 8.942643 39 H 9.440848 7.425836 9.519161 5.018947 8.084039 40 H 7.126618 6.496770 7.598598 2.751823 5.630517 41 H 3.369662 5.280051 4.272449 3.172681 4.523886 42 H 3.390750 7.977499 4.877985 6.933499 6.066761 43 H 2.136516 7.994206 4.119915 6.556854 4.579254 44 H 2.813418 5.156332 2.673258 3.645018 2.556160 45 H 4.109557 4.603398 3.784963 2.558643 3.023079 46 H 4.246822 7.427317 6.271335 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887289 5.749833 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959152 2.472218 0.000000 41 H 8.207645 8.803786 10.085492 7.323705 5.425323 42 H 11.096165 12.249420 13.921809 11.567044 9.485202 43 H 9.734938 11.177502 13.144217 11.543310 9.235525 44 H 6.030353 7.107085 9.061110 8.306153 6.113426 45 H 4.832724 5.528844 7.345037 6.678440 4.606714 46 H 5.806962 6.876204 8.453111 6.377276 4.041478 47 H 5.372186 6.964994 8.865012 7.545888 5.158542 48 H 6.702983 8.111892 9.923972 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766646 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608532636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000037 0.000008 -0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2474 1447. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2723 2658. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000101 0.000000743 0.000000377 2 9 0.000000332 0.000001119 0.000000688 3 9 -0.000000479 0.000000304 -0.000000124 4 8 -0.000000153 -0.000000079 -0.000000018 5 7 0.000000728 -0.000000363 0.000000488 6 7 0.000000634 -0.000000514 0.000000085 7 7 0.000001305 -0.000000606 0.000000520 8 7 -0.000000092 0.000000082 -0.000000151 9 7 -0.000000400 -0.000002084 -0.000001167 10 6 0.000001013 -0.000000664 0.000000093 11 6 0.000000850 -0.000000148 0.000000423 12 6 0.000000527 0.000000335 0.000000384 13 6 -0.000000050 0.000000198 0.000000199 14 6 -0.000000152 0.000000704 0.000000173 15 6 -0.000000725 0.000000841 -0.000000020 16 6 -0.000000253 0.000000463 0.000000197 17 6 -0.000000106 0.000000303 0.000000175 18 6 -0.000000157 0.000000014 -0.000000202 19 6 -0.000000434 -0.000001678 -0.000001026 20 6 -0.000000155 -0.000000485 -0.000000376 21 6 -0.000000043 -0.000000665 -0.000000178 22 6 -0.000000141 -0.000001039 -0.000000492 23 6 -0.000000183 -0.000001369 -0.000000760 24 6 -0.000000424 -0.000001154 -0.000000713 25 6 -0.000000387 -0.000000700 -0.000000616 26 6 -0.000000044 0.000000545 0.000000172 27 6 -0.000000262 0.000000320 0.000000059 28 6 -0.000000269 0.000000540 -0.000000012 29 6 -0.000000139 0.000000880 0.000000346 30 6 0.000000051 0.000001093 0.000000591 31 6 0.000000139 0.000000898 0.000000433 32 1 0.000001036 -0.000001188 0.000000082 33 1 0.000000908 0.000000213 0.000000560 34 1 -0.000000159 -0.000000099 -0.000000247 35 1 -0.000000021 0.000000956 0.000000417 36 1 -0.000000011 0.000000330 0.000000145 37 1 0.000000149 -0.000000470 -0.000000107 38 1 0.000000027 -0.000001173 -0.000000504 39 1 -0.000000626 -0.000001338 -0.000000984 40 1 -0.000000509 -0.000000616 -0.000000558 41 1 -0.000000357 0.000000025 -0.000000174 42 1 -0.000000180 0.000001036 0.000000353 43 1 0.000000196 0.000001400 0.000000730 44 1 0.000000678 0.000000466 0.000000641 45 1 0.000000567 0.000000034 0.000000288 46 1 -0.000000813 0.000000538 -0.000000220 47 1 -0.000000801 0.000001066 0.000000003 48 1 -0.000000716 0.000000986 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.64D-11 DEPred=-2.40D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.05222278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000028 0.000004 NO Predicted change in Energy=-1.453992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979601 6.699426 2 9 0 -1.992928 10.817318 2.790000 3 9 0 2.391714 9.344656 -0.041145 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110819 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938239 7 7 0 2.680523 12.652093 4.565138 8 7 0 -0.489388 7.380090 6.492351 9 7 0 3.766345 4.199567 11.972101 10 6 0 3.039772 11.828147 5.583331 11 6 0 1.458942 12.232362 4.281673 12 6 0 -0.109652 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352565 8.344650 4.379815 15 6 0 -1.369937 7.119553 3.456025 16 6 0 -1.475391 7.895776 5.810368 17 6 0 -2.183659 7.277680 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681613 11.262027 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110616 6.362678 10.063655 22 6 0 0.819999 5.786787 10.912806 23 6 0 2.016301 5.273475 10.389818 24 6 0 2.265880 5.345496 9.012169 25 6 0 1.325438 5.920796 8.171879 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284520 1.974888 28 6 0 1.303361 9.709066 0.659848 29 6 0 0.339645 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785716 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997567 11.885201 6.083319 33 1 0 0.800427 12.633032 3.523715 34 1 0 0.898001 7.980133 5.330227 35 1 0 -2.210840 8.979671 4.144135 36 1 0 -2.733854 7.070061 8.960986 37 1 0 -1.020711 6.776015 10.485693 38 1 0 0.630799 5.739465 11.979768 39 1 0 3.190814 4.948475 8.607673 40 1 0 1.513923 5.969659 7.105316 41 1 0 1.961096 8.671640 2.422041 42 1 0 0.462828 10.805709 -0.986429 43 1 0 -1.565316 11.471707 0.356967 44 1 0 -0.941787 11.087791 4.836459 45 1 0 -0.251483 10.115239 6.146727 46 1 0 -0.490355 6.497013 3.635662 47 1 0 -2.265421 6.519787 3.637637 48 1 0 -1.371627 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447160 3.883779 5.610028 2.852690 0.000000 6 N 5.939289 5.185771 6.194632 3.086518 1.350509 7 N 7.633140 5.325285 5.678062 4.516447 2.192197 8 N 2.556046 5.270918 7.405865 2.760245 4.385317 9 N 9.349190 12.699403 13.140762 9.010798 10.179475 10 C 7.219428 5.844018 6.182430 4.074442 2.083233 11 C 6.595992 4.017816 5.281634 3.827844 1.345665 12 C 4.088697 3.015326 5.833803 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715525 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346603 9.525983 4.976863 5.927839 18 C 2.543212 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582906 12.241450 7.976193 9.179785 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699231 8.734585 10.828703 6.071182 7.054589 22 C 6.073791 9.959859 11.624017 6.958096 7.965368 23 C 6.764640 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316312 9.898061 5.606435 7.152796 25 C 4.981853 7.997006 8.961781 4.468578 6.129239 26 C 5.268038 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155659 30 C 6.931970 2.343692 3.610253 4.800009 4.714669 31 C 5.611596 1.354404 4.068872 3.688158 3.682273 32 H 8.007338 6.918985 6.822183 4.796761 3.125431 33 H 6.776555 3.411449 5.104295 4.321747 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250544 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605828 6.040635 6.851352 37 H 4.423415 8.746487 11.360320 6.573829 7.304399 38 H 6.770045 10.822217 12.672828 7.979123 8.813149 39 H 7.122444 9.754989 9.734835 5.794624 7.480901 40 H 4.926434 7.376975 7.951920 3.621676 5.633266 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125096 43 H 7.374421 2.555528 4.510091 5.769582 5.443745 44 H 4.150526 2.316473 6.159688 3.361969 2.072170 45 H 3.497464 3.846188 6.772743 2.721006 2.044631 46 H 4.208445 4.651657 5.471225 2.630917 5.190208 47 H 3.463482 4.388794 6.572840 3.945900 5.962666 48 H 4.611360 3.467374 4.882059 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453160 6.446433 0.000000 9 N 9.195194 11.291027 7.632473 0.000000 10 C 1.321805 1.358184 5.750348 9.976949 0.000000 11 C 2.203530 1.322417 5.676939 11.357491 2.087278 12 C 2.435018 3.603345 3.376480 10.049090 3.473956 13 C 3.297850 4.422835 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945888 3.172148 10.364905 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039414 8.044847 2.306741 7.760520 7.355079 18 C 5.253637 7.379256 1.378673 6.862443 6.561250 19 C 8.261955 10.414761 6.486626 1.163221 9.128196 20 C 5.644366 7.883926 2.462906 5.393103 6.870752 21 C 6.556430 8.808001 3.732667 4.832395 7.737544 22 C 7.281668 9.533460 4.877862 3.510317 8.356358 23 C 7.207967 9.424017 5.089848 2.592210 8.192285 24 C 6.386202 8.563549 4.252124 3.510804 7.374320 25 C 5.553126 7.755978 2.871228 4.833461 6.673554 26 C 4.022953 4.382451 4.426895 11.345025 4.658969 27 C 4.396859 4.502870 5.181689 11.508514 4.787256 28 C 5.482421 5.080283 6.531169 12.821386 5.634387 29 C 6.175042 5.529956 7.207921 13.914756 6.305155 30 C 5.915517 5.427866 6.690447 13.789892 6.207723 31 C 4.908447 4.873115 5.365948 12.571721 5.433841 32 H 2.101074 2.151185 6.371507 9.685050 1.081949 33 H 3.232396 2.149346 6.170075 12.300212 3.147146 34 H 3.262996 5.058652 1.906681 8.162999 4.411174 35 H 5.086794 6.131016 3.322074 10.947748 6.144431 36 H 6.909617 8.932974 3.350807 7.717456 8.208696 37 H 6.923297 9.125809 4.073573 5.635903 8.126790 38 H 8.111506 10.342269 5.835942 3.493278 9.153666 39 H 6.646486 8.714827 4.891955 3.494492 7.516604 40 H 5.143503 7.243506 2.525529 5.647320 6.242318 41 H 4.188434 4.577603 4.923454 10.698692 4.595741 42 H 7.122888 6.256773 8.280926 14.915691 7.130763 43 H 6.712481 6.093370 7.452643 14.704487 6.974866 44 H 3.262901 3.954970 4.085791 10.978685 4.118102 45 H 2.525561 4.187328 2.767145 9.223508 3.752843 46 H 5.648034 6.985944 2.990066 9.638151 6.684026 47 H 6.642927 7.932705 3.470418 10.546512 7.753031 48 H 6.086544 6.954890 4.179177 11.326859 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214633 4.789585 4.817667 3.915578 4.672499 18 C 6.681403 4.387827 4.270033 3.670743 4.346644 19 C 10.395014 8.971957 8.927802 8.919859 9.263330 20 C 7.400794 5.369047 5.282674 4.933505 5.478244 21 C 8.387373 6.411949 6.528228 6.146274 6.769012 22 C 9.269607 7.492041 7.594790 7.344568 7.885156 23 C 9.276109 7.683369 7.628821 7.543309 7.934236 24 C 8.393907 6.839669 6.597722 6.598998 6.872931 25 C 7.415349 5.641198 5.342531 5.237033 5.562495 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416882 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093296 30 C 4.371713 4.400237 3.851725 4.424440 4.633989 31 C 3.675739 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601926 4.874269 5.925666 34 H 4.415380 2.666159 1.923663 2.470062 3.065417 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131719 5.747491 5.876958 4.951734 5.671624 37 H 8.626139 6.565049 6.820633 6.312883 7.046717 38 H 10.104663 8.352796 8.556341 8.275265 8.863509 39 H 8.646888 7.296809 6.938828 7.074679 7.214812 40 H 6.870039 5.155175 4.626921 4.613642 4.791266 41 H 4.048350 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012788 5.081097 4.701141 5.099711 5.346361 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944598 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992577 8.553283 12.906812 9.546380 30 C 5.875480 8.224544 7.967915 12.730615 9.097342 31 C 4.534390 6.862922 6.616154 11.491486 7.769960 32 H 6.778147 7.957511 7.075126 8.929937 7.175034 33 H 5.731468 7.623104 7.225669 11.307614 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829003 2.741401 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784549 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787648 8.671979 13.627038 9.876253 44 H 3.379673 5.139491 5.008743 9.885170 6.130638 45 H 2.556776 3.927375 3.540338 8.132686 4.485850 46 H 2.766980 4.796040 4.187496 8.573713 5.083856 47 H 2.690400 4.482067 4.395356 9.435934 5.582073 48 H 3.436364 5.706829 5.403154 10.241450 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036282 9.077188 9.030879 7.922139 6.712025 27 C 8.697886 9.605019 9.358668 8.136327 7.052381 28 C 10.081132 10.988224 10.717046 9.472510 8.413209 29 C 10.846606 11.853377 11.708249 10.518009 9.377271 30 C 10.332293 11.439231 11.457123 10.361437 9.131448 31 C 8.978972 10.109924 10.189647 9.146655 7.884818 32 H 7.951006 8.403067 8.135495 7.371882 6.861231 33 H 9.105940 10.073238 10.138284 9.240068 8.181392 34 H 5.102823 5.998503 5.846028 4.729598 3.535329 35 H 6.804433 8.074367 8.403164 7.546257 6.171280 36 H 2.932174 4.252795 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247275 9.039777 8.662335 7.388228 6.405610 42 H 11.923662 12.919325 12.745113 11.534162 10.415425 43 H 11.065175 12.224311 12.324940 11.274797 10.012088 44 H 7.095147 8.253880 8.567167 7.790997 6.554630 45 H 5.426221 6.526797 6.825639 6.107235 4.917446 46 H 6.440600 7.428208 7.307461 6.150581 4.919999 47 H 6.779496 7.936321 8.091872 7.127218 5.814844 48 H 7.831908 8.934950 8.934955 7.822170 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615440 6.434932 7.196473 7.206202 33 H 3.175248 3.709725 4.123621 4.110883 3.623960 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033418 9.220825 37 H 8.340674 9.143707 10.514340 11.166401 10.527596 38 H 10.055523 10.629025 12.014602 12.850496 12.390240 39 H 8.144232 8.173376 9.454820 10.592487 10.577924 40 H 5.893126 6.116817 7.454634 8.467365 8.313467 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997353 4.938183 4.996111 4.060388 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731826 5.436310 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666387 3.192213 3.926269 4.231992 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042223 4.992242 0.000000 35 H 2.835496 7.123683 4.774903 3.474304 0.000000 36 H 7.861105 8.762338 8.544103 5.215459 5.207898 37 H 9.150533 8.406414 9.278488 5.631180 6.818201 38 H 11.044690 9.158237 10.911227 7.021993 8.942650 39 H 9.440824 7.425724 9.519086 5.018923 8.084032 40 H 7.126590 6.496661 7.598519 2.751782 5.630508 41 H 3.369662 5.280071 4.272407 3.172680 4.523885 42 H 3.390750 7.977533 4.877959 6.933499 6.066762 43 H 2.136516 7.994232 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023072 46 H 4.246818 7.427317 6.271314 2.645511 3.063039 47 H 4.425964 8.601980 6.839895 3.873592 2.512081 48 H 3.062079 7.887298 5.749817 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312153 0.000000 38 H 4.712156 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803809 10.085509 7.323674 5.425286 42 H 11.096166 12.249446 13.921829 11.567017 9.485174 43 H 9.734943 11.177531 13.144239 11.543287 9.235500 44 H 6.030371 7.107144 9.061152 8.306121 6.113387 45 H 4.832734 5.528902 7.345079 6.678406 4.606667 46 H 5.806957 6.876194 8.453104 6.377293 4.041501 47 H 5.372176 6.964972 8.864995 7.545911 5.158573 48 H 6.702977 8.111887 9.923968 8.087164 5.702639 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390395 6.054169 4.766649 4.410676 47 H 4.896079 6.869823 5.981175 4.904675 4.824806 48 H 3.557384 5.128038 4.538488 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610467476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000027 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2077 1018. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000075 0.000000773 0.000000305 2 9 0.000000314 0.000001117 0.000000683 3 9 -0.000000483 0.000000318 -0.000000142 4 8 -0.000000158 -0.000000034 -0.000000192 5 7 0.000000773 0.000000052 0.000000192 6 7 0.000000892 -0.000000719 0.000000276 7 7 0.000000836 -0.000000503 0.000000251 8 7 -0.000000278 0.000000053 -0.000000009 9 7 -0.000000399 -0.000002084 -0.000001152 10 6 0.000000954 -0.000000914 0.000000265 11 6 0.000000990 -0.000000083 0.000000472 12 6 0.000000481 0.000000059 0.000000368 13 6 0.000000081 0.000000416 0.000000129 14 6 -0.000000216 0.000000646 0.000000203 15 6 -0.000000632 0.000000814 -0.000000002 16 6 -0.000000062 0.000000481 0.000000080 17 6 0.000000064 0.000000305 0.000000066 18 6 -0.000000104 -0.000000079 0.000000013 19 6 -0.000000330 -0.000001755 -0.000000975 20 6 -0.000000214 -0.000000456 -0.000000284 21 6 -0.000000001 -0.000000609 -0.000000395 22 6 -0.000000026 -0.000001050 -0.000000540 23 6 -0.000000394 -0.000001257 -0.000000763 24 6 -0.000000493 -0.000001152 -0.000000818 25 6 -0.000000413 -0.000000775 -0.000000505 26 6 -0.000000020 0.000000518 0.000000260 27 6 -0.000000211 0.000000336 -0.000000020 28 6 -0.000000292 0.000000489 0.000000137 29 6 -0.000000133 0.000000909 0.000000308 30 6 0.000000083 0.000001105 0.000000485 31 6 0.000000096 0.000000924 0.000000519 32 1 0.000001097 -0.000001161 0.000000089 33 1 0.000000985 0.000000149 0.000000691 34 1 -0.000000191 -0.000000177 -0.000000095 35 1 -0.000000054 0.000000963 0.000000403 36 1 0.000000064 0.000000299 0.000000183 37 1 0.000000145 -0.000000409 -0.000000113 38 1 0.000000056 -0.000001157 -0.000000502 39 1 -0.000000640 -0.000001367 -0.000000954 40 1 -0.000000544 -0.000000621 -0.000000595 41 1 -0.000000357 0.000000035 -0.000000201 42 1 -0.000000180 0.000001028 0.000000365 43 1 0.000000185 0.000001398 0.000000743 44 1 0.000000659 0.000000481 0.000000552 45 1 0.000000548 0.000000074 0.000000383 46 1 -0.000000843 0.000000547 -0.000000234 47 1 -0.000000838 0.000001055 0.000000013 48 1 -0.000000721 0.000001016 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000039 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= 3.50D-11 DEPred=-1.45D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.82769862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.350445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979601 6.699424 2 9 0 -1.992926 10.817312 2.790001 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428162 4.480961 5 7 0 1.110811 11.214839 5.090537 6 7 0 2.125986 10.941474 5.938221 7 7 0 2.680492 12.652123 4.565141 8 7 0 -0.489386 7.380082 6.492348 9 7 0 3.766335 4.199552 11.972102 10 6 0 3.039764 11.828164 5.583315 11 6 0 1.458912 12.232385 4.281685 12 6 0 -0.109653 10.439072 5.114310 13 6 0 -0.053139 9.196322 4.182763 14 6 0 -1.352559 8.344643 4.379812 15 6 0 -1.369926 7.119546 3.456021 16 6 0 -1.475388 7.895769 5.810365 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262028 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362719 10.063659 22 6 0 0.820016 5.786825 10.912812 23 6 0 2.016296 5.273467 10.389819 24 6 0 2.265856 5.345445 9.012164 25 6 0 1.325417 5.920748 8.171873 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860406 0.785720 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997565 11.885220 6.083291 33 1 0 0.800382 12.633060 3.523743 34 1 0 0.898006 7.980127 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020673 6.776095 10.485701 38 1 0 0.630832 5.739538 11.979778 39 1 0 3.190773 4.948388 8.607664 40 1 0 1.513886 5.969578 7.105306 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356971 44 1 0 -0.941794 11.087778 4.836465 45 1 0 -0.251479 10.115229 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519778 3.637630 48 1 0 -1.371612 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447153 3.883771 5.610024 2.852697 0.000000 6 N 5.939293 5.185763 6.194606 3.086513 1.350509 7 N 7.633132 5.325269 5.678067 4.516466 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385324 9 N 9.349189 12.699402 13.140767 9.010800 10.179489 10 C 7.219429 5.844005 6.182409 4.074448 2.083232 11 C 6.595978 4.017803 5.281652 3.827865 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976861 5.927834 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241455 7.976195 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699232 8.734568 10.828693 6.071168 7.054562 22 C 6.073791 9.959845 11.624009 6.958085 7.965349 23 C 6.764638 10.225718 11.203594 6.762863 8.012627 24 C 6.297181 9.316323 9.898078 5.606451 7.152837 25 C 4.981850 7.997018 8.961798 4.468597 6.129281 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931966 2.343692 3.610253 4.800010 4.714661 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007344 6.918972 6.822152 4.796763 3.125431 33 H 6.776532 3.411435 5.104338 4.321774 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851346 37 H 4.423417 8.746457 11.360299 6.573804 7.304346 38 H 6.770047 10.822195 12.672812 7.979105 8.813112 39 H 7.122441 9.755010 9.734864 5.794652 7.480965 40 H 4.926429 7.376999 7.951951 3.621716 5.633340 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125088 43 H 7.374415 2.555528 4.510091 5.769582 5.443736 44 H 4.150507 2.316473 6.159692 3.361969 2.072169 45 H 3.497458 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463491 4.388796 6.572843 3.945899 5.962667 48 H 4.611365 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195215 11.291062 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976985 0.000000 11 C 2.203530 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364901 6.792778 16 C 4.718321 6.437766 1.305080 8.894082 5.991817 17 C 6.039421 8.044843 2.306741 7.760518 7.355085 18 C 5.253648 7.379263 1.378673 6.862442 6.561263 19 C 8.261976 10.414793 6.486625 1.163221 9.128230 20 C 5.644381 7.883940 2.462906 5.393102 6.870771 21 C 6.556412 8.807978 3.732663 4.832395 7.737528 22 C 7.281657 9.533447 4.877859 3.510317 8.356350 23 C 7.207986 9.424044 5.089847 2.592210 8.192315 24 C 6.386254 8.563614 4.252126 3.510804 7.374387 25 C 5.553180 7.756040 2.871231 4.833460 6.673618 26 C 4.022937 4.382451 4.426895 11.345026 4.658957 27 C 4.396837 4.502876 5.181691 11.508518 4.787241 28 C 5.482397 5.080284 6.531171 12.821390 5.634367 29 C 6.175019 5.529948 7.207921 13.914759 6.305132 30 C 5.915498 5.427852 6.690447 13.789894 6.207702 31 C 4.908433 4.873104 5.365947 12.571722 5.433826 32 H 2.101074 2.151185 6.371525 9.685095 1.081949 33 H 3.232397 2.149346 6.170081 12.300232 3.147146 34 H 3.262999 5.058672 1.906683 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909625 8.932968 3.350806 7.717452 8.208701 37 H 6.923252 9.125753 4.073565 5.635904 8.126742 38 H 8.111476 10.342233 5.835937 3.493278 9.153636 39 H 6.646562 8.714925 4.891960 3.494491 7.516702 40 H 5.143588 7.243605 2.525537 5.647321 6.242418 41 H 4.188412 4.577617 4.923456 10.698696 4.595731 42 H 7.122865 6.256763 8.280927 14.915694 7.130738 43 H 6.712464 6.093352 7.452642 14.704488 6.974845 44 H 3.262904 3.954965 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648030 6.985956 2.990063 9.638145 6.684029 47 H 6.642926 7.932710 3.470417 10.546507 7.753033 48 H 6.086535 6.954893 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672503 18 C 6.681404 4.387820 4.270031 3.670743 4.346644 19 C 10.395034 8.971957 8.927802 8.919858 9.263326 20 C 7.400801 5.369041 5.282673 4.933504 5.478243 21 C 8.387345 6.411920 6.528212 6.146269 6.769016 22 C 9.269588 7.492017 7.594777 7.344563 7.885158 23 C 9.276126 7.683367 7.628821 7.543308 7.934233 24 C 8.393958 6.839689 6.597735 6.599000 6.872922 25 C 7.415399 5.641221 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752899 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858609 3.601940 4.874272 5.925678 34 H 4.415399 2.666159 1.923663 2.470062 3.065414 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131706 5.747481 5.876955 4.951734 5.671629 37 H 8.626080 6.564998 6.820605 6.312873 7.046724 38 H 10.104623 8.352760 8.556321 8.275258 8.863514 39 H 8.646968 7.296846 6.938852 7.074684 7.214799 40 H 6.870124 5.155222 4.626954 4.613649 4.791249 41 H 4.048372 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012778 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811059 4.223244 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091921 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502836 3.717684 1.403242 22 C 5.979255 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486919 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778158 7.957524 7.075145 8.929980 7.175060 33 H 5.731465 7.623085 7.225664 11.307631 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583037 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521880 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139473 5.008730 9.885165 6.130628 45 H 2.556775 3.927365 3.540330 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083855 47 H 2.690402 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030880 7.922153 6.712040 27 C 8.697874 9.605009 9.358670 8.136343 7.052398 28 C 10.081120 10.988214 10.717048 9.472526 8.413225 29 C 10.846593 11.853366 11.708250 10.518024 9.377286 30 C 10.332278 11.439219 11.457123 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146668 7.884832 32 H 7.950997 8.403066 8.135533 7.371959 6.861303 33 H 9.105908 10.073215 10.138296 9.240114 8.181437 34 H 5.102810 5.998493 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388246 6.405628 42 H 11.923649 12.919315 12.745115 11.534177 10.415440 43 H 11.065160 12.224298 12.324940 11.274809 10.012101 44 H 7.095113 8.253852 8.567161 7.791012 6.554647 45 H 5.426188 6.526769 6.825633 6.107252 4.917467 46 H 6.440605 7.428211 7.307457 6.150569 4.919987 47 H 6.779509 7.936330 8.091869 7.127204 5.814828 48 H 7.831910 8.934951 8.934951 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434903 7.196443 7.206177 33 H 3.175270 3.709761 4.123659 4.110909 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340647 9.143683 10.514316 11.166376 10.527568 38 H 10.055503 10.629007 12.014585 12.850478 12.390220 39 H 8.144257 8.173404 9.454848 10.592513 10.577948 40 H 5.893156 6.116850 7.454664 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042234 4.992263 0.000000 35 H 2.835494 7.123683 4.774896 3.474304 0.000000 36 H 7.861101 8.762351 8.544080 5.215458 5.207899 37 H 9.150505 8.406372 9.278423 5.631158 6.818190 38 H 11.044669 9.158213 10.911183 7.021977 8.942643 39 H 9.440847 7.425835 9.519160 5.018947 8.084039 40 H 7.126617 6.496768 7.598596 2.751821 5.630516 41 H 3.369662 5.280052 4.272448 3.172681 4.523885 42 H 3.390750 7.977500 4.877984 6.933499 6.066761 43 H 2.136516 7.994206 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427318 6.271335 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803787 10.085493 7.323704 5.425322 42 H 11.096165 12.249421 13.921810 11.567043 9.485201 43 H 9.734938 11.177503 13.144218 11.543309 9.235524 44 H 6.030353 7.107088 9.061112 8.306153 6.113425 45 H 4.832724 5.528846 7.345039 6.678439 4.606713 46 H 5.806962 6.876203 8.453110 6.377276 4.041478 47 H 5.372185 6.964993 8.865011 7.545888 5.158543 48 H 6.702983 8.111892 9.923971 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766646 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608385974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000025 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3130 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000096 0.000000736 0.000000381 2 9 0.000000323 0.000001123 0.000000686 3 9 -0.000000483 0.000000306 -0.000000123 4 8 -0.000000146 -0.000000079 -0.000000043 5 7 0.000000671 -0.000000370 0.000000473 6 7 0.000000662 -0.000000501 0.000000078 7 7 0.000001315 -0.000000578 0.000000506 8 7 -0.000000099 0.000000074 -0.000000142 9 7 -0.000000405 -0.000002079 -0.000001170 10 6 0.000001005 -0.000000679 0.000000100 11 6 0.000000899 -0.000000167 0.000000470 12 6 0.000000535 0.000000298 0.000000380 13 6 -0.000000030 0.000000235 0.000000196 14 6 -0.000000164 0.000000694 0.000000176 15 6 -0.000000712 0.000000844 -0.000000015 16 6 -0.000000252 0.000000470 0.000000169 17 6 -0.000000094 0.000000302 0.000000169 18 6 -0.000000172 0.000000004 -0.000000154 19 6 -0.000000406 -0.000001697 -0.000001007 20 6 -0.000000163 -0.000000485 -0.000000363 21 6 -0.000000047 -0.000000655 -0.000000214 22 6 -0.000000140 -0.000001036 -0.000000496 23 6 -0.000000199 -0.000001361 -0.000000750 24 6 -0.000000430 -0.000001153 -0.000000738 25 6 -0.000000402 -0.000000700 -0.000000608 26 6 -0.000000038 0.000000536 0.000000186 27 6 -0.000000249 0.000000319 0.000000040 28 6 -0.000000279 0.000000539 -0.000000000 29 6 -0.000000134 0.000000880 0.000000346 30 6 0.000000057 0.000001093 0.000000576 31 6 0.000000125 0.000000912 0.000000432 32 1 0.000001022 -0.000001183 0.000000065 33 1 0.000000904 0.000000216 0.000000557 34 1 -0.000000161 -0.000000112 -0.000000224 35 1 -0.000000026 0.000000958 0.000000415 36 1 0.000000008 0.000000330 0.000000134 37 1 0.000000156 -0.000000465 -0.000000110 38 1 0.000000030 -0.000001173 -0.000000499 39 1 -0.000000621 -0.000001341 -0.000000981 40 1 -0.000000512 -0.000000614 -0.000000563 41 1 -0.000000354 0.000000023 -0.000000174 42 1 -0.000000180 0.000001033 0.000000359 43 1 0.000000196 0.000001399 0.000000732 44 1 0.000000670 0.000000472 0.000000631 45 1 0.000000559 0.000000037 0.000000304 46 1 -0.000000814 0.000000537 -0.000000221 47 1 -0.000000807 0.000001064 0.000000005 48 1 -0.000000717 0.000000991 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000617 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 0.000000036 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= -7.28D-12 DEPred=-1.35D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.24563948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 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0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000024 0.000004 NO Predicted change in Energy=-1.050550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938237 7 7 0 2.680520 12.652096 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766344 4.199566 11.972101 10 6 0 3.039771 11.828149 5.583330 11 6 0 1.458939 12.232365 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810367 17 6 0 -2.183659 7.277680 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262027 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362683 10.063655 22 6 0 0.820001 5.786792 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265877 5.345490 9.012168 25 6 0 1.325435 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885203 6.083316 33 1 0 0.800422 12.633035 3.523718 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144134 36 1 0 -2.733853 7.070062 8.960986 37 1 0 -1.020707 6.776025 10.485694 38 1 0 0.630803 5.739474 11.979769 39 1 0 3.190809 4.948465 8.607672 40 1 0 1.513918 5.969649 7.105315 41 1 0 1.961097 8.671640 2.422041 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471708 0.356968 44 1 0 -0.941788 11.087789 4.836459 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490354 6.497012 3.635662 47 1 0 -2.265420 6.519786 3.637636 48 1 0 -1.371625 7.427559 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883778 5.610027 2.852690 0.000000 6 N 5.939289 5.185770 6.194629 3.086518 1.350509 7 N 7.633139 5.325284 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140762 9.010798 10.179476 10 C 7.219428 5.844017 6.182428 4.074443 2.083233 11 C 6.595990 4.017815 5.281636 3.827847 1.345665 12 C 4.088696 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346603 9.525983 4.976862 5.927839 18 C 2.543212 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179786 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734583 10.828702 6.071180 7.054585 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012617 24 C 6.297183 9.316313 9.898063 5.606436 7.152800 25 C 4.981852 7.997007 8.961783 4.468580 6.129243 26 C 5.268038 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918984 6.822180 4.796761 3.125431 33 H 6.776552 3.411448 5.104300 4.321750 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257546 10.605828 6.040634 6.851351 37 H 4.423415 8.746483 11.360318 6.573826 7.304392 38 H 6.770045 10.822214 12.672826 7.979121 8.813143 39 H 7.122444 9.754992 9.734838 5.794627 7.480908 40 H 4.926433 7.376978 7.951923 3.621681 5.633275 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150524 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463483 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467374 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195195 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976952 0.000000 11 C 2.203530 1.322417 5.676940 11.357492 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172148 10.364905 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253638 7.379256 1.378673 6.862443 6.561251 19 C 8.261957 10.414764 6.486626 1.163221 9.128199 20 C 5.644368 7.883927 2.462906 5.393103 6.870754 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207968 9.424019 5.089848 2.592210 8.192288 24 C 6.386207 8.563556 4.252124 3.510804 7.374328 25 C 5.553132 7.755985 2.871228 4.833461 6.673561 26 C 4.022951 4.382451 4.426895 11.345024 4.658967 27 C 4.396856 4.502871 5.181689 11.508514 4.787254 28 C 5.482419 5.080283 6.531169 12.821386 5.634385 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915515 5.427864 6.690447 13.789892 6.207721 31 C 4.908445 4.873114 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371509 9.685054 1.081949 33 H 3.232396 2.149346 6.170075 12.300214 3.147146 34 H 3.262997 5.058654 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932974 3.350806 7.717456 8.208696 37 H 6.923291 9.125802 4.073572 5.635903 8.126783 38 H 8.111501 10.342263 5.835941 3.493278 9.153661 39 H 6.646494 8.714838 4.891956 3.494492 7.516615 40 H 5.143513 7.243518 2.525530 5.647320 6.242330 41 H 4.188431 4.577604 4.923454 10.698692 4.595740 42 H 7.122886 6.256772 8.280926 14.915691 7.130760 43 H 6.712479 6.093368 7.452643 14.704487 6.974864 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985945 2.990066 9.638151 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954891 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395015 8.971957 8.927801 8.919858 9.263330 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387369 6.411945 6.528226 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276110 7.683369 7.628821 7.543309 7.934236 24 C 8.393912 6.839671 6.597723 6.598998 6.872930 25 C 7.415354 5.641200 5.342533 5.237034 5.562494 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415382 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626131 6.565042 6.820630 6.312882 7.046718 38 H 10.104657 8.352791 8.556338 8.275264 8.863509 39 H 8.646897 7.296813 6.938831 7.074679 7.214810 40 H 6.870049 5.155181 4.626925 4.613643 4.791264 41 H 4.048352 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346361 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075128 8.929941 7.175037 33 H 5.731468 7.623102 7.225668 11.307615 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885169 6.130637 45 H 2.556776 3.927374 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187497 8.573712 5.083856 47 H 2.690400 4.482068 4.395357 9.435934 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922140 6.712026 27 C 8.697884 9.605017 9.358668 8.136329 7.052383 28 C 10.081131 10.988223 10.717046 9.472512 8.413211 29 C 10.846604 11.853376 11.708249 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361438 9.131449 31 C 8.978970 10.109922 10.189647 9.146656 7.884820 32 H 7.951004 8.403066 8.135498 7.371890 6.861239 33 H 9.105936 10.073235 10.138285 9.240073 8.181397 34 H 5.102821 5.998502 5.846028 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919324 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095143 8.253876 8.567166 7.790999 6.554632 45 H 5.426217 6.526793 6.825638 6.107237 4.917448 46 H 6.440601 7.428209 7.307461 6.150580 4.919998 47 H 6.779498 7.936323 8.091872 7.127217 5.814842 48 H 7.831909 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615437 6.434929 7.196469 7.206200 33 H 3.175251 3.709729 4.123626 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143704 10.514337 11.166398 10.527592 38 H 10.055520 10.629022 12.014600 12.850493 12.390237 39 H 8.144235 8.173379 9.454823 10.592490 10.577927 40 H 5.893129 6.116821 7.454637 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997353 4.938183 4.996111 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324181 3.653381 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544100 5.215459 5.207898 37 H 9.150529 8.406408 9.278479 5.631177 6.818200 38 H 11.044687 9.158233 10.911221 7.021990 8.942649 39 H 9.440827 7.425737 9.519094 5.018925 8.084033 40 H 7.126593 6.496674 7.598528 2.751787 5.630509 41 H 3.369662 5.280069 4.272412 3.172680 4.523885 42 H 3.390750 7.977529 4.877962 6.933499 6.066762 43 H 2.136516 7.994229 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271317 2.645511 3.063039 47 H 4.425964 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323677 5.425290 42 H 11.096166 12.249443 13.921826 11.567020 9.485177 43 H 9.734942 11.177528 13.144236 11.543289 9.235503 44 H 6.030369 7.107137 9.061147 8.306125 6.113392 45 H 4.832733 5.528895 7.345073 6.678410 4.606673 46 H 5.806957 6.876195 8.453105 6.377291 4.041498 47 H 5.372177 6.964975 8.864997 7.545909 5.158570 48 H 6.702978 8.111888 9.923968 8.087163 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610359417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000022 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3167 1675. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1363 253. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000072 0.000000774 0.000000308 2 9 0.000000318 0.000001116 0.000000683 3 9 -0.000000479 0.000000316 -0.000000143 4 8 -0.000000163 -0.000000036 -0.000000176 5 7 0.000000797 0.000000038 0.000000214 6 7 0.000000873 -0.000000705 0.000000264 7 7 0.000000857 -0.000000505 0.000000257 8 7 -0.000000273 0.000000062 -0.000000028 9 7 -0.000000404 -0.000002081 -0.000001158 10 6 0.000000956 -0.000000924 0.000000276 11 6 0.000000953 -0.000000090 0.000000454 12 6 0.000000489 0.000000082 0.000000370 13 6 0.000000079 0.000000404 0.000000134 14 6 -0.000000217 0.000000645 0.000000203 15 6 -0.000000638 0.000000815 -0.000000006 16 6 -0.000000054 0.000000476 0.000000104 17 6 0.000000040 0.000000309 0.000000078 18 6 -0.000000099 -0.000000070 -0.000000029 19 6 -0.000000336 -0.000001751 -0.000000977 20 6 -0.000000207 -0.000000459 -0.000000288 21 6 -0.000000006 -0.000000615 -0.000000367 22 6 -0.000000024 -0.000001055 -0.000000539 23 6 -0.000000383 -0.000001262 -0.000000764 24 6 -0.000000489 -0.000001151 -0.000000803 25 6 -0.000000399 -0.000000774 -0.000000519 26 6 -0.000000022 0.000000521 0.000000248 27 6 -0.000000222 0.000000337 -0.000000008 28 6 -0.000000289 0.000000491 0.000000130 29 6 -0.000000136 0.000000908 0.000000308 30 6 0.000000078 0.000001104 0.000000497 31 6 0.000000105 0.000000917 0.000000518 32 1 0.000001099 -0.000001161 0.000000092 33 1 0.000000982 0.000000155 0.000000681 34 1 -0.000000190 -0.000000168 -0.000000111 35 1 -0.000000051 0.000000961 0.000000404 36 1 0.000000056 0.000000299 0.000000187 37 1 0.000000142 -0.000000412 -0.000000113 38 1 0.000000053 -0.000001158 -0.000000504 39 1 -0.000000640 -0.000001364 -0.000000955 40 1 -0.000000544 -0.000000619 -0.000000591 41 1 -0.000000357 0.000000036 -0.000000201 42 1 -0.000000179 0.000001028 0.000000363 43 1 0.000000185 0.000001399 0.000000741 44 1 0.000000662 0.000000479 0.000000559 45 1 0.000000551 0.000000075 0.000000373 46 1 -0.000000843 0.000000547 -0.000000234 47 1 -0.000000835 0.000001056 0.000000012 48 1 -0.000000721 0.000001012 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000617 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 0.000000034 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= -1.41D-11 DEPred=-1.05D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.95795631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 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-0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? 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=-9.108318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992926 10.817312 2.790001 3 9 0 2.391724 9.344669 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110812 11.214839 5.090536 6 7 0 2.125985 10.941474 5.938222 7 7 0 2.680494 12.652122 4.565141 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766335 4.199552 11.972102 10 6 0 3.039764 11.828164 5.583316 11 6 0 1.458913 12.232384 4.281684 12 6 0 -0.109653 10.439072 5.114309 13 6 0 -0.053139 9.196323 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369926 7.119546 3.456022 16 6 0 -1.475388 7.895770 5.810365 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262028 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110598 6.362716 10.063659 22 6 0 0.820015 5.786823 10.912812 23 6 0 2.016296 5.273467 10.389819 24 6 0 2.265857 5.345447 9.012164 25 6 0 1.325418 5.920751 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997565 11.885220 6.083292 33 1 0 0.800384 12.633058 3.523741 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979662 4.144130 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020676 6.776090 10.485700 38 1 0 0.630830 5.739533 11.979777 39 1 0 3.190775 4.948392 8.607665 40 1 0 1.513888 5.969583 7.105306 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251479 10.115230 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265410 6.519778 3.637631 48 1 0 -1.371613 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447153 3.883771 5.610024 2.852696 0.000000 6 N 5.939293 5.185764 6.194607 3.086514 1.350509 7 N 7.633132 5.325270 5.678067 4.516465 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385324 9 N 9.349189 12.699403 13.140767 9.010800 10.179489 10 C 7.219429 5.844006 6.182410 4.074447 2.083232 11 C 6.595978 4.017803 5.281651 3.827864 1.345665 12 C 4.088688 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976862 5.927834 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241455 7.976195 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699232 8.734569 10.828694 6.071169 7.054564 22 C 6.073791 9.959846 11.624009 6.958085 7.965351 23 C 6.764638 10.225719 11.203594 6.762864 8.012627 24 C 6.297181 9.316322 9.898077 5.606450 7.152835 25 C 4.981851 7.997017 8.961797 4.468596 6.129279 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007343 6.918972 6.822154 4.796763 3.125431 33 H 6.776533 3.411436 5.104335 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851346 37 H 4.423417 8.746459 11.360300 6.573805 7.304350 38 H 6.770046 10.822197 12.672813 7.979106 8.813115 39 H 7.122441 9.755009 9.734862 5.794651 7.480962 40 H 4.926430 7.376997 7.951949 3.621714 5.633336 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125088 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150508 2.316473 6.159691 3.361969 2.072169 45 H 3.497458 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630915 5.190211 47 H 3.463491 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195215 11.291061 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976984 0.000000 11 C 2.203531 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364901 6.792778 16 C 4.718321 6.437765 1.305080 8.894082 5.991817 17 C 6.039421 8.044843 2.306741 7.760518 7.355084 18 C 5.253648 7.379263 1.378673 6.862442 6.561262 19 C 8.261976 10.414792 6.486625 1.163221 9.128229 20 C 5.644380 7.883940 2.462906 5.393102 6.870770 21 C 6.556414 8.807980 3.732663 4.832395 7.737530 22 C 7.281658 9.533449 4.877859 3.510317 8.356352 23 C 7.207986 9.424043 5.089848 2.592210 8.192314 24 C 6.386251 8.563611 4.252126 3.510804 7.374384 25 C 5.553177 7.756037 2.871231 4.833460 6.673615 26 C 4.022938 4.382451 4.426895 11.345026 4.658957 27 C 4.396838 4.502875 5.181691 11.508518 4.787242 28 C 5.482398 5.080284 6.531170 12.821390 5.634368 29 C 6.175021 5.529948 7.207921 13.914759 6.305134 30 C 5.915499 5.427853 6.690447 13.789894 6.207704 31 C 4.908433 4.873105 5.365947 12.571722 5.433826 32 H 2.101074 2.151185 6.371525 9.685094 1.081949 33 H 3.232397 2.149346 6.170081 12.300231 3.147146 34 H 3.262999 5.058671 1.906683 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909624 8.932968 3.350806 7.717452 8.208701 37 H 6.923256 9.125757 4.073565 5.635904 8.126745 38 H 8.111479 10.342236 5.835937 3.493278 9.153639 39 H 6.646558 8.714920 4.891960 3.494491 7.516697 40 H 5.143584 7.243600 2.525536 5.647321 6.242413 41 H 4.188414 4.577616 4.923456 10.698696 4.595732 42 H 7.122866 6.256764 8.280927 14.915694 7.130740 43 H 6.712465 6.093353 7.452642 14.704489 6.974846 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648030 6.985955 2.990063 9.638145 6.684029 47 H 6.642926 7.932709 3.470417 10.546507 7.753033 48 H 6.086535 6.954893 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681404 4.387820 4.270031 3.670743 4.346644 19 C 10.395034 8.971957 8.927802 8.919858 9.263326 20 C 7.400801 5.369042 5.282673 4.933504 5.478243 21 C 8.387347 6.411922 6.528213 6.146269 6.769015 22 C 9.269590 7.492019 7.594778 7.344564 7.885158 23 C 9.276126 7.683368 7.628821 7.543308 7.934233 24 C 8.393955 6.839689 6.597735 6.599000 6.872922 25 C 7.415396 5.641220 5.342546 5.237036 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415398 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131707 5.747481 5.876955 4.951734 5.671629 37 H 8.626084 6.565002 6.820607 6.312874 7.046724 38 H 10.104626 8.352763 8.556322 8.275259 8.863513 39 H 8.646964 7.296844 6.938851 7.074684 7.214799 40 H 6.870119 5.155220 4.626952 4.613648 4.791250 41 H 4.048371 3.828854 2.726278 3.862662 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546380 30 C 5.875478 8.224540 7.967913 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778157 7.957523 7.075144 8.929979 7.175059 33 H 5.731465 7.623086 7.225664 11.307631 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139473 5.008731 9.885166 6.130628 45 H 2.556775 3.927366 3.540330 8.132682 4.485843 46 H 2.766980 4.796045 4.187497 8.573707 5.083854 47 H 2.690401 4.482074 4.395359 9.435930 5.582073 48 H 3.436364 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030880 7.922152 6.712039 27 C 8.697875 9.605009 9.358670 8.136342 7.052397 28 C 10.081121 10.988215 10.717048 9.472525 8.413224 29 C 10.846594 11.853367 11.708250 10.518023 9.377285 30 C 10.332279 11.439219 11.457123 10.361449 9.131460 31 C 8.978958 10.109912 10.189647 9.146667 7.884831 32 H 7.950998 8.403067 8.135532 7.371956 6.861300 33 H 9.105910 10.073217 10.138296 9.240112 8.181434 34 H 5.102811 5.998494 5.846029 4.729611 3.535346 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388245 6.405627 42 H 11.923650 12.919315 12.745115 11.534176 10.415439 43 H 11.065161 12.224299 12.324940 11.274808 10.012100 44 H 7.095116 8.253854 8.567162 7.791012 6.554646 45 H 5.426190 6.526772 6.825634 6.107251 4.917466 46 H 6.440604 7.428210 7.307457 6.150570 4.919987 47 H 6.779507 7.936330 8.091868 7.127204 5.814829 48 H 7.831910 8.934951 8.934951 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175268 3.709759 4.123656 4.110907 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340648 9.143685 10.514318 11.166377 10.527570 38 H 10.055505 10.629009 12.014586 12.850479 12.390221 39 H 8.144255 8.173402 9.454846 10.592511 10.577947 40 H 5.893154 6.116848 7.454662 8.467392 8.313492 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762350 8.544082 5.215458 5.207899 37 H 9.150506 8.406375 9.278427 5.631159 6.818191 38 H 11.044671 9.158216 10.911186 7.021978 8.942644 39 H 9.440846 7.425829 9.519156 5.018945 8.084039 40 H 7.126615 6.496763 7.598592 2.751819 5.630516 41 H 3.369662 5.280053 4.272446 3.172681 4.523885 42 H 3.390750 7.977502 4.877982 6.933499 6.066761 43 H 2.136516 7.994208 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246821 7.427318 6.271334 2.645507 3.063039 47 H 4.425965 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803789 10.085494 7.323702 5.425320 42 H 11.096165 12.249422 13.921812 11.567042 9.485200 43 H 9.734938 11.177505 13.144219 11.543308 9.235523 44 H 6.030353 7.107091 9.061115 8.306151 6.113423 45 H 4.832725 5.528850 7.345042 6.678437 4.606710 46 H 5.806961 6.876202 8.453109 6.377276 4.041479 47 H 5.372185 6.964992 8.865009 7.545889 5.158544 48 H 6.702982 8.111891 9.923971 8.087153 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608433578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2625 2506. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000083 0.000000738 0.000000374 2 9 0.000000320 0.000001124 0.000000686 3 9 -0.000000484 0.000000308 -0.000000124 4 8 -0.000000148 -0.000000075 -0.000000056 5 7 0.000000668 -0.000000351 0.000000459 6 7 0.000000672 -0.000000507 0.000000078 7 7 0.000001297 -0.000000563 0.000000487 8 7 -0.000000119 0.000000071 -0.000000128 9 7 -0.000000403 -0.000002080 -0.000001167 10 6 0.000001001 -0.000000696 0.000000111 11 6 0.000000910 -0.000000173 0.000000483 12 6 0.000000536 0.000000280 0.000000379 13 6 -0.000000021 0.000000254 0.000000189 14 6 -0.000000170 0.000000692 0.000000180 15 6 -0.000000705 0.000000843 -0.000000012 16 6 -0.000000236 0.000000468 0.000000154 17 6 -0.000000076 0.000000299 0.000000162 18 6 -0.000000165 -0.000000003 -0.000000134 19 6 -0.000000397 -0.000001704 -0.000001003 20 6 -0.000000169 -0.000000482 -0.000000353 21 6 -0.000000045 -0.000000649 -0.000000237 22 6 -0.000000135 -0.000001035 -0.000000499 23 6 -0.000000216 -0.000001353 -0.000000749 24 6 -0.000000435 -0.000001152 -0.000000751 25 6 -0.000000409 -0.000000703 -0.000000598 26 6 -0.000000036 0.000000534 0.000000194 27 6 -0.000000245 0.000000320 0.000000034 28 6 -0.000000280 0.000000535 0.000000011 29 6 -0.000000133 0.000000882 0.000000343 30 6 0.000000059 0.000001094 0.000000568 31 6 0.000000123 0.000000914 0.000000438 32 1 0.000001025 -0.000001179 0.000000063 33 1 0.000000909 0.000000212 0.000000565 34 1 -0.000000161 -0.000000121 -0.000000211 35 1 -0.000000028 0.000000958 0.000000414 36 1 0.000000015 0.000000328 0.000000137 37 1 0.000000157 -0.000000461 -0.000000111 38 1 0.000000033 -0.000001172 -0.000000498 39 1 -0.000000620 -0.000001343 -0.000000978 40 1 -0.000000514 -0.000000614 -0.000000565 41 1 -0.000000354 0.000000024 -0.000000177 42 1 -0.000000180 0.000001033 0.000000360 43 1 0.000000195 0.000001399 0.000000733 44 1 0.000000668 0.000000472 0.000000624 45 1 0.000000556 0.000000040 0.000000311 46 1 -0.000000816 0.000000538 -0.000000222 47 1 -0.000000810 0.000001063 0.000000006 48 1 -0.000000717 0.000000994 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000616 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 0.000000031 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= -4.55D-12 DEPred=-9.11D-12 R= 4.99D-01 Trust test= 4.99D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.63432504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 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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 0.000020 0.000004 NO Predicted change in Energy=-7.527118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083762 8.428164 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938236 7 7 0 2.680518 12.652098 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199565 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232366 4.281676 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344648 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183659 7.277681 8.054404 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262027 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063655 22 6 0 0.820003 5.786795 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265875 5.345486 9.012168 25 6 0 1.325434 5.920786 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709068 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885204 6.083314 33 1 0 0.800419 12.633037 3.523721 34 1 0 0.898002 7.980131 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070062 8.960986 37 1 0 -1.020704 6.776031 10.485695 38 1 0 0.630806 5.739480 11.979770 39 1 0 3.190806 4.948458 8.607671 40 1 0 1.513915 5.969643 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471708 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115236 6.146728 46 1 0 -0.490353 6.497011 3.635662 47 1 0 -2.265419 6.519785 3.637635 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194627 3.086518 1.350509 7 N 7.633139 5.325282 5.678063 4.516451 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349190 12.699402 13.140762 9.010798 10.179476 10 C 7.219428 5.844016 6.182426 4.074443 2.083233 11 C 6.595989 4.017814 5.281638 3.827848 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179786 20 C 3.982842 7.642768 9.471576 4.748526 6.060816 21 C 4.699232 8.734581 10.828701 6.071179 7.054583 22 C 6.073791 9.959856 11.624015 6.958093 7.965363 23 C 6.764639 10.225720 11.203591 6.762862 8.012618 24 C 6.297183 9.316314 9.898064 5.606437 7.152803 25 C 4.981852 7.997008 8.961784 4.468582 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007339 6.918983 6.822178 4.796761 3.125431 33 H 6.776550 3.411447 5.104303 4.321752 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746481 11.360316 6.573824 7.304388 38 H 6.770045 10.822212 12.672824 7.979119 8.813140 39 H 7.122443 9.754993 9.734840 5.794630 7.480912 40 H 4.926433 7.376980 7.951926 3.621684 5.633280 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195196 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976954 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364905 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039415 8.044846 2.306741 7.760520 7.355080 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261958 10.414766 6.486626 1.163221 9.128201 20 C 5.644368 7.883928 2.462906 5.393103 6.870755 21 C 6.556425 8.807995 3.732667 4.832395 7.737540 22 C 7.281665 9.533456 4.877861 3.510317 8.356355 23 C 7.207970 9.424020 5.089848 2.592210 8.192289 24 C 6.386211 8.563560 4.252124 3.510804 7.374332 25 C 5.553136 7.755989 2.871228 4.833461 6.673565 26 C 4.022950 4.382451 4.426895 11.345024 4.658966 27 C 4.396855 4.502871 5.181689 11.508514 4.787253 28 C 5.482417 5.080283 6.531169 12.821386 5.634384 29 C 6.175038 5.529955 7.207921 13.914756 6.305151 30 C 5.915513 5.427863 6.690447 13.789892 6.207719 31 C 4.908444 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350806 7.717456 8.208696 37 H 6.923287 9.125797 4.073571 5.635903 8.126779 38 H 8.111498 10.342260 5.835941 3.493278 9.153659 39 H 6.646500 8.714845 4.891956 3.494492 7.516622 40 H 5.143519 7.243525 2.525531 5.647320 6.242338 41 H 4.188430 4.577605 4.923454 10.698692 4.595740 42 H 7.122884 6.256771 8.280926 14.915691 7.130758 43 H 6.712478 6.093367 7.452642 14.704487 6.974862 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525563 4.187328 2.767145 9.223506 3.752844 46 H 5.648034 6.985946 2.990066 9.638150 6.684027 47 H 6.642927 7.932706 3.470418 10.546511 7.753032 48 H 6.086542 6.954891 4.179176 11.326858 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971957 8.927801 8.919858 9.263330 20 C 7.400795 5.369045 5.282674 4.933505 5.478244 21 C 8.387366 6.411943 6.528225 6.146273 6.769013 22 C 9.269603 7.492035 7.594787 7.344567 7.885156 23 C 9.276111 7.683368 7.628820 7.543309 7.934236 24 C 8.393916 6.839672 6.597724 6.598998 6.872930 25 C 7.415358 5.641202 5.342534 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626127 6.565038 6.820627 6.312881 7.046719 38 H 10.104654 8.352788 8.556337 8.275263 8.863510 39 H 8.646902 7.296815 6.938832 7.074680 7.214809 40 H 6.870055 5.155184 4.626928 4.613643 4.791263 41 H 4.048354 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957513 7.075129 8.929944 7.175038 33 H 5.731467 7.623100 7.225668 11.307616 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139487 5.008740 9.885168 6.130636 45 H 2.556776 3.927373 3.540336 8.132684 4.485848 46 H 2.766980 4.796041 4.187497 8.573712 5.083856 47 H 2.690400 4.482069 4.395357 9.435934 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077185 9.030879 7.922141 6.712027 27 C 8.697883 9.605016 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439228 11.457122 10.361439 9.131450 31 C 8.978969 10.109921 10.189647 9.146657 7.884821 32 H 7.951003 8.403065 8.135501 7.371896 6.861244 33 H 9.105933 10.073233 10.138285 9.240076 8.181400 34 H 5.102820 5.998501 5.846028 4.729600 3.535333 35 H 6.804431 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923659 12.919323 12.745113 11.534165 10.415428 43 H 11.065172 12.224308 12.324940 11.274799 10.012091 44 H 7.095140 8.253874 8.567166 7.791000 6.554633 45 H 5.426214 6.526791 6.825637 6.107238 4.917449 46 H 6.440601 7.428209 7.307461 6.150579 4.919997 47 H 6.779499 7.936324 8.091871 7.127216 5.814841 48 H 7.831909 8.934951 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196467 7.206198 33 H 3.175252 3.709731 4.123628 4.110888 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340668 9.143702 10.514335 11.166396 10.527590 38 H 10.055518 10.629021 12.014598 12.850492 12.390235 39 H 8.144236 8.173381 9.454825 10.592492 10.577928 40 H 5.893132 6.116824 7.454640 8.467371 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992246 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762340 8.544099 5.215459 5.207898 37 H 9.150527 8.406405 9.278474 5.631175 6.818199 38 H 11.044685 9.158231 10.911217 7.021989 8.942648 39 H 9.440829 7.425745 9.519099 5.018927 8.084033 40 H 7.126595 6.496682 7.598533 2.751790 5.630510 41 H 3.369662 5.280068 4.272415 3.172680 4.523885 42 H 3.390750 7.977527 4.877963 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873592 2.512081 48 H 3.062080 7.887297 5.749820 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323680 5.425293 42 H 11.096166 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177526 13.144234 11.543291 9.235505 44 H 6.030368 7.107132 9.061144 8.306127 6.113395 45 H 4.832732 5.528890 7.345070 6.678412 4.606676 46 H 5.806958 6.876196 8.453105 6.377290 4.041496 47 H 5.372178 6.964976 8.864999 7.545907 5.158568 48 H 6.702979 8.111888 9.923969 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904674 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610277827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1508. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000064 0.000000772 0.000000314 2 9 0.000000318 0.000001117 0.000000683 3 9 -0.000000479 0.000000316 -0.000000142 4 8 -0.000000163 -0.000000039 -0.000000166 5 7 0.000000798 0.000000011 0.000000234 6 7 0.000000859 -0.000000691 0.000000253 7 7 0.000000884 -0.000000512 0.000000273 8 7 -0.000000263 0.000000067 -0.000000041 9 7 -0.000000408 -0.000002079 -0.000001162 10 6 0.000000958 -0.000000913 0.000000268 11 6 0.000000942 -0.000000092 0.000000449 12 6 0.000000492 0.000000099 0.000000372 13 6 0.000000075 0.000000389 0.000000140 14 6 -0.000000215 0.000000647 0.000000201 15 6 -0.000000642 0.000000816 -0.000000008 16 6 -0.000000056 0.000000474 0.000000115 17 6 0.000000023 0.000000311 0.000000088 18 6 -0.000000104 -0.000000063 -0.000000050 19 6 -0.000000337 -0.000001749 -0.000000977 20 6 -0.000000202 -0.000000462 -0.000000290 21 6 -0.000000009 -0.000000619 -0.000000350 22 6 -0.000000029 -0.000001056 -0.000000536 23 6 -0.000000372 -0.000001268 -0.000000763 24 6 -0.000000485 -0.000001151 -0.000000796 25 6 -0.000000394 -0.000000771 -0.000000528 26 6 -0.000000024 0.000000523 0.000000243 27 6 -0.000000226 0.000000336 -0.000000003 28 6 -0.000000287 0.000000494 0.000000122 29 6 -0.000000138 0.000000907 0.000000310 30 6 0.000000076 0.000001103 0.000000503 31 6 0.000000110 0.000000915 0.000000513 32 1 0.000001094 -0.000001163 0.000000091 33 1 0.000000976 0.000000160 0.000000671 34 1 -0.000000190 -0.000000161 -0.000000122 35 1 -0.000000050 0.000000961 0.000000405 36 1 0.000000052 0.000000301 0.000000184 37 1 0.000000142 -0.000000416 -0.000000113 38 1 0.000000051 -0.000001160 -0.000000504 39 1 -0.000000639 -0.000001362 -0.000000957 40 1 -0.000000542 -0.000000618 -0.000000589 41 1 -0.000000356 0.000000035 -0.000000199 42 1 -0.000000179 0.000001029 0.000000362 43 1 0.000000186 0.000001399 0.000000741 44 1 0.000000663 0.000000478 0.000000564 45 1 0.000000552 0.000000073 0.000000368 46 1 -0.000000841 0.000000547 -0.000000233 47 1 -0.000000833 0.000001056 0.000000011 48 1 -0.000000721 0.000001010 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000616 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 0.000000029 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= -8.64D-12 DEPred=-7.53D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.39728835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 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0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-6.414471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699425 2 9 0 -1.992926 10.817313 2.790001 3 9 0 2.391724 9.344668 -0.041140 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110812 11.214838 5.090536 6 7 0 2.125985 10.941475 5.938223 7 7 0 2.680496 12.652120 4.565140 8 7 0 -0.489387 7.380083 6.492348 9 7 0 3.766336 4.199553 11.972102 10 6 0 3.039764 11.828163 5.583317 11 6 0 1.458915 12.232382 4.281683 12 6 0 -0.109653 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352560 8.344644 4.379812 15 6 0 -1.369927 7.119546 3.456022 16 6 0 -1.475388 7.895770 5.810365 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110599 6.362714 10.063659 22 6 0 0.820014 5.786820 10.912811 23 6 0 2.016296 5.273467 10.389819 24 6 0 2.265858 5.345450 9.012165 25 6 0 1.325419 5.920753 8.171874 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303369 9.709073 0.659852 29 6 0 0.339651 10.492825 0.044274 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997565 11.885219 6.083294 33 1 0 0.800387 12.633057 3.523740 34 1 0 0.898005 7.980128 5.330227 35 1 0 -2.210836 8.979662 4.144130 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020678 6.776085 10.485700 38 1 0 0.630828 5.739528 11.979777 39 1 0 3.190778 4.948397 8.607665 40 1 0 1.513890 5.969588 7.105307 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462835 10.805716 -0.986425 43 1 0 -1.565313 11.471707 0.356970 44 1 0 -0.941794 11.087780 4.836465 45 1 0 -0.251479 10.115231 6.146730 46 1 0 -0.490344 6.497008 3.635662 47 1 0 -2.265410 6.519778 3.637632 48 1 0 -1.371613 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447154 3.883772 5.610024 2.852696 0.000000 6 N 5.939292 5.185764 6.194609 3.086514 1.350509 7 N 7.633132 5.325271 5.678067 4.516464 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385324 9 N 9.349189 12.699403 13.140767 9.010800 10.179488 10 C 7.219429 5.844007 6.182412 4.074447 2.083232 11 C 6.595979 4.017804 5.281650 3.827863 1.345665 12 C 4.088688 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976862 5.927835 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241455 7.976195 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699232 8.734570 10.828694 6.071170 7.054566 22 C 6.073791 9.959847 11.624010 6.958086 7.965352 23 C 6.764638 10.225719 11.203594 6.762863 8.012627 24 C 6.297181 9.316322 9.898076 5.606449 7.152833 25 C 4.981851 7.997016 8.961796 4.468595 6.129277 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682267 32 H 8.007343 6.918973 6.822156 4.796763 3.125431 33 H 6.776534 3.411436 5.104333 4.321771 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605829 6.040633 6.851346 37 H 4.423417 8.746461 11.360302 6.573807 7.304353 38 H 6.770046 10.822198 12.672814 7.979107 8.813117 39 H 7.122441 9.755008 9.734861 5.794649 7.480958 40 H 4.926430 7.376996 7.951947 3.621711 5.633332 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150508 2.316473 6.159691 3.361969 2.072169 45 H 3.497458 3.846192 6.772741 2.721004 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190211 47 H 3.463491 4.388795 6.572842 3.945899 5.962667 48 H 4.611365 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446446 0.000000 9 N 9.195214 11.291060 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976982 0.000000 11 C 2.203530 1.322417 5.676947 11.357512 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297845 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364901 6.792778 16 C 4.718321 6.437765 1.305080 8.894082 5.991816 17 C 6.039420 8.044844 2.306741 7.760518 7.355084 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261975 10.414791 6.486625 1.163221 9.128227 20 C 5.644380 7.883939 2.462906 5.393102 6.870770 21 C 6.556415 8.807982 3.732664 4.832395 7.737531 22 C 7.281659 9.533450 4.877859 3.510317 8.356352 23 C 7.207985 9.424042 5.089848 2.592210 8.192313 24 C 6.386249 8.563608 4.252126 3.510804 7.374381 25 C 5.553174 7.756034 2.871231 4.833460 6.673612 26 C 4.022939 4.382451 4.426895 11.345026 4.658958 27 C 4.396840 4.502875 5.181691 11.508517 4.787243 28 C 5.482400 5.080283 6.531170 12.821389 5.634369 29 C 6.175022 5.529949 7.207921 13.914759 6.305135 30 C 5.915500 5.427853 6.690447 13.789894 6.207705 31 C 4.908434 4.873105 5.365948 12.571722 5.433827 32 H 2.101074 2.151185 6.371524 9.685092 1.081949 33 H 3.232397 2.149346 6.170080 12.300230 3.147146 34 H 3.262999 5.058669 1.906682 8.163000 4.411185 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909624 8.932969 3.350806 7.717452 8.208700 37 H 6.923258 9.125760 4.073566 5.635903 8.126748 38 H 8.111481 10.342239 5.835938 3.493278 9.153641 39 H 6.646554 8.714915 4.891959 3.494491 7.516692 40 H 5.143579 7.243594 2.525536 5.647320 6.242407 41 H 4.188415 4.577615 4.923456 10.698696 4.595732 42 H 7.122867 6.256764 8.280926 14.915694 7.130741 43 H 6.712466 6.093354 7.452642 14.704489 6.974847 44 H 3.262904 3.954966 4.085785 10.978683 4.118101 45 H 2.525567 4.187327 2.767144 9.223505 3.752846 46 H 5.648030 6.985955 2.990063 9.638145 6.684029 47 H 6.642926 7.932709 3.470417 10.546507 7.753033 48 H 6.086536 6.954893 4.179174 11.326854 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681404 4.387821 4.270031 3.670743 4.346644 19 C 10.395033 8.971958 8.927802 8.919858 9.263326 20 C 7.400801 5.369042 5.282673 4.933504 5.478243 21 C 8.387349 6.411924 6.528214 6.146269 6.769015 22 C 9.269591 7.492020 7.594779 7.344564 7.885157 23 C 9.276125 7.683368 7.628821 7.543308 7.934233 24 C 8.393953 6.839688 6.597734 6.599000 6.872923 25 C 7.415394 5.641219 5.342545 5.237036 5.562486 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416893 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601938 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470061 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131707 5.747482 5.876955 4.951734 5.671629 37 H 8.626087 6.565005 6.820609 6.312875 7.046723 38 H 10.104629 8.352765 8.556324 8.275259 8.863513 39 H 8.646959 7.296842 6.938850 7.074683 7.214800 40 H 6.870114 5.155217 4.626950 4.613648 4.791251 41 H 4.048370 3.828854 2.726278 3.862662 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081097 4.701141 5.099710 5.346363 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428989 2.800893 24 C 5.545500 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546380 30 C 5.875479 8.224540 7.967913 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957522 7.075143 8.929977 7.175058 33 H 5.731465 7.623087 7.225665 11.307630 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035313 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787643 8.671977 13.627039 9.876251 44 H 3.379665 5.139474 5.008731 9.885166 6.130629 45 H 2.556775 3.927366 3.540331 8.132683 4.485844 46 H 2.766980 4.796044 4.187497 8.573707 5.083854 47 H 2.690401 4.482074 4.395359 9.435930 5.582073 48 H 3.436364 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077178 9.030880 7.922151 6.712038 27 C 8.697875 9.605010 9.358670 8.136341 7.052396 28 C 10.081122 10.988216 10.717048 9.472524 8.413223 29 C 10.846594 11.853368 11.708250 10.518022 9.377284 30 C 10.332280 11.439220 11.457123 10.361449 9.131460 31 C 8.978959 10.109913 10.189647 9.146666 7.884830 32 H 7.950999 8.403067 8.135530 7.371952 6.861296 33 H 9.105912 10.073218 10.138296 9.240110 8.181432 34 H 5.102812 5.998494 5.846029 4.729610 3.535345 35 H 6.804428 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247266 9.039770 8.662338 7.388244 6.405626 42 H 11.923651 12.919316 12.745114 11.534175 10.415438 43 H 11.065162 12.224300 12.324940 11.274807 10.012099 44 H 7.095118 8.253856 8.567162 7.791011 6.554645 45 H 5.426192 6.526773 6.825634 6.107251 4.917465 46 H 6.440604 7.428210 7.307457 6.150570 4.919988 47 H 6.779507 7.936329 8.091868 7.127205 5.814829 48 H 7.831910 8.934951 8.934951 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434907 7.196447 7.206180 33 H 3.175267 3.709757 4.123654 4.110906 3.623969 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340650 9.143686 10.514319 11.166379 10.527572 38 H 10.055506 10.629010 12.014587 12.850480 12.390222 39 H 8.144254 8.173400 9.454844 10.592510 10.577945 40 H 5.893153 6.116846 7.454661 8.467390 8.313490 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219643 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042233 4.992261 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762349 8.544083 5.215458 5.207899 37 H 9.150508 8.406378 9.278431 5.631160 6.818192 38 H 11.044672 9.158217 10.911189 7.021979 8.942644 39 H 9.440845 7.425824 9.519152 5.018944 8.084038 40 H 7.126614 6.496757 7.598587 2.751817 5.630515 41 H 3.369662 5.280054 4.272443 3.172681 4.523885 42 H 3.390750 7.977504 4.877981 6.933499 6.066761 43 H 2.136516 7.994209 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645018 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246821 7.427318 6.271332 2.645508 3.063039 47 H 4.425965 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302978 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803790 10.085495 7.323700 5.425318 42 H 11.096165 12.249424 13.921813 11.567040 9.485198 43 H 9.734938 11.177507 13.144221 11.543307 9.235521 44 H 6.030354 7.107095 9.061117 8.306149 6.113421 45 H 4.832725 5.528853 7.345044 6.678436 4.606708 46 H 5.806961 6.876202 8.453109 6.377277 4.041480 47 H 5.372185 6.964990 8.865008 7.545890 5.158546 48 H 6.702982 8.111891 9.923970 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538491 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608531670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 755. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000069 0.000000744 0.000000353 2 9 0.000000326 0.000001123 0.000000683 3 9 -0.000000483 0.000000307 -0.000000127 4 8 -0.000000159 -0.000000066 -0.000000068 5 7 0.000000719 -0.000000261 0.000000407 6 7 0.000000687 -0.000000524 0.000000107 7 7 0.000001195 -0.000000522 0.000000382 8 7 -0.000000140 0.000000072 -0.000000112 9 7 -0.000000356 -0.000002109 -0.000001124 10 6 0.000000986 -0.000000785 0.000000194 11 6 0.000000914 -0.000000181 0.000000489 12 6 0.000000531 0.000000251 0.000000381 13 6 -0.000000007 0.000000274 0.000000185 14 6 -0.000000171 0.000000690 0.000000184 15 6 -0.000000697 0.000000837 -0.000000013 16 6 -0.000000229 0.000000469 0.000000150 17 6 -0.000000059 0.000000299 0.000000150 18 6 -0.000000150 -0.000000009 -0.000000132 19 6 -0.000000611 -0.000001573 -0.000001198 20 6 -0.000000183 -0.000000471 -0.000000366 21 6 -0.000000017 -0.000000670 -0.000000190 22 6 0.000000010 -0.000001100 -0.000000550 23 6 -0.000000171 -0.000001378 -0.000000699 24 6 -0.000000459 -0.000001160 -0.000000603 25 6 -0.000000350 -0.000000738 -0.000000573 26 6 -0.000000032 0.000000529 0.000000202 27 6 -0.000000246 0.000000321 0.000000034 28 6 -0.000000276 0.000000526 0.000000025 29 6 -0.000000135 0.000000887 0.000000335 30 6 0.000000056 0.000001097 0.000000564 31 6 0.000000117 0.000000914 0.000000449 32 1 0.000001052 -0.000001168 0.000000073 33 1 0.000000937 0.000000195 0.000000590 34 1 -0.000000159 -0.000000127 -0.000000201 35 1 -0.000000030 0.000000958 0.000000413 36 1 0.000000011 0.000000322 0.000000153 37 1 0.000000132 -0.000000458 -0.000000114 38 1 0.000000015 -0.000001171 -0.000000531 39 1 -0.000000647 -0.000001317 -0.000000982 40 1 -0.000000517 -0.000000599 -0.000000582 41 1 -0.000000356 0.000000026 -0.000000181 42 1 -0.000000180 0.000001032 0.000000359 43 1 0.000000196 0.000001399 0.000000734 44 1 0.000000665 0.000000475 0.000000619 45 1 0.000000555 0.000000045 0.000000312 46 1 -0.000000821 0.000000540 -0.000000223 47 1 -0.000000814 0.000001061 0.000000007 48 1 -0.000000718 0.000000996 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000616 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 0.000000039 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= 3.91D-11 DEPred=-6.41D-12 R=-6.10D+00 Trust test=-6.10D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.11875352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000029 0.000004 NO Predicted change in Energy=-1.464681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979601 6.699427 2 9 0 -1.992927 10.817320 2.790000 3 9 0 2.391712 9.344653 -0.041146 4 8 0 1.083761 8.428165 4.480960 5 7 0 1.110821 11.214834 5.090536 6 7 0 2.125981 10.941474 5.938238 7 7 0 2.680526 12.652091 4.565135 8 7 0 -0.489388 7.380091 6.492352 9 7 0 3.766344 4.199567 11.972101 10 6 0 3.039774 11.828147 5.583329 11 6 0 1.458944 12.232361 4.281670 12 6 0 -0.109651 10.439079 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352565 8.344651 4.379816 15 6 0 -1.369939 7.119554 3.456026 16 6 0 -1.475391 7.895777 5.810369 17 6 0 -2.183660 7.277680 8.054405 18 6 0 -0.864066 7.030349 7.772210 19 6 0 2.981163 4.681613 11.262027 20 6 0 0.123593 6.433526 8.681912 21 6 0 -0.110620 6.362670 10.063654 22 6 0 0.819995 5.786778 10.912806 23 6 0 2.016301 5.273475 10.389819 24 6 0 2.265884 5.345505 9.012171 25 6 0 1.325442 5.920804 8.171881 26 6 0 0.072052 9.645870 2.730912 27 6 0 1.188578 9.284519 1.974887 28 6 0 1.303360 9.709064 0.659847 29 6 0 0.339644 10.492818 0.044270 30 6 0 -0.778892 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997569 11.885202 6.083317 33 1 0 0.800430 12.633029 3.523711 34 1 0 0.898001 7.980133 5.330228 35 1 0 -2.210840 8.979673 4.144137 36 1 0 -2.733855 7.070060 8.960986 37 1 0 -1.020719 6.776000 10.485692 38 1 0 0.630791 5.739450 11.979766 39 1 0 3.190821 4.948490 8.607675 40 1 0 1.513930 5.969673 7.105319 41 1 0 1.961094 8.671638 2.422041 42 1 0 0.462826 10.805707 -0.986430 43 1 0 -1.565315 11.471708 0.356968 44 1 0 -0.941786 11.087792 4.836459 45 1 0 -0.251481 10.115240 6.146727 46 1 0 -0.490357 6.497013 3.635663 47 1 0 -2.265423 6.519788 3.637639 48 1 0 -1.371628 7.427561 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638884 4.246577 4.795845 0.000000 5 N 5.447162 3.883778 5.610028 2.852690 0.000000 6 N 5.939291 5.185771 6.194633 3.086519 1.350509 7 N 7.633143 5.325284 5.678061 4.516447 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140762 9.010798 10.179475 10 C 7.219431 5.844017 6.182430 4.074442 2.083232 11 C 6.595994 4.017815 5.281633 3.827843 1.345665 12 C 4.088699 3.015326 5.833804 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715524 3.808566 5.597436 2.963713 5.059359 16 C 1.737195 4.233897 7.161979 2.932580 4.268816 17 C 1.714619 6.346604 9.525982 4.976863 5.927842 18 C 2.543212 6.359079 8.775227 4.071885 5.348034 19 C 8.188817 11.582905 12.241450 7.976193 9.179785 20 C 3.982842 7.642769 9.471576 4.748527 6.060818 21 C 4.699231 8.734588 10.828706 6.071185 7.054596 22 C 6.073790 9.959862 11.624019 6.958098 7.965375 23 C 6.764640 10.225720 11.203590 6.762862 8.012618 24 C 6.297184 9.316310 9.898059 5.606432 7.152791 25 C 4.981853 7.997004 8.961779 4.468575 6.129234 26 C 5.268038 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714669 31 C 5.611596 1.354404 4.068872 3.688158 3.682273 32 H 8.007340 6.918984 6.822185 4.796761 3.125431 33 H 6.776556 3.411448 5.104293 4.321746 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250544 35 H 2.845901 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257547 10.605828 6.040635 6.851355 37 H 4.423415 8.746493 11.360325 6.573834 7.304412 38 H 6.770044 10.822220 12.672831 7.979127 8.813158 39 H 7.122444 9.754986 9.734831 5.794619 7.480891 40 H 4.926435 7.376970 7.951914 3.621669 5.633255 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374421 2.555528 4.510091 5.769582 5.443745 44 H 4.150527 2.316473 6.159689 3.361969 2.072170 45 H 3.497467 3.846188 6.772743 2.721006 2.044631 46 H 4.208444 4.651657 5.471224 2.630917 5.190208 47 H 3.463480 4.388795 6.572839 3.945900 5.962666 48 H 4.611359 3.467374 4.882058 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195194 11.291028 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976951 0.000000 11 C 2.203530 1.322417 5.676939 11.357491 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297850 4.422834 2.970391 10.011488 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743684 6.945887 3.172148 10.364905 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039417 8.044850 2.306741 7.760520 7.355082 18 C 5.253640 7.379258 1.378673 6.862442 6.561252 19 C 8.261956 10.414762 6.486625 1.163221 9.128198 20 C 5.644369 7.883928 2.462906 5.393102 6.870754 21 C 6.556439 8.808010 3.732668 4.832394 7.737554 22 C 7.281676 9.533469 4.877862 3.510316 8.356367 23 C 7.207968 9.424018 5.089848 2.592209 8.192287 24 C 6.386197 8.563543 4.252123 3.510803 7.374315 25 C 5.553121 7.755972 2.871227 4.833460 6.673547 26 C 4.022953 4.382450 4.426895 11.345024 4.658969 27 C 4.396860 4.502869 5.181689 11.508514 4.787256 28 C 5.482422 5.080282 6.531169 12.821386 5.634387 29 C 6.175042 5.529955 7.207921 13.914756 6.305155 30 C 5.915517 5.427864 6.690447 13.789892 6.207723 31 C 4.908447 4.873114 5.365948 12.571721 5.433841 32 H 2.101074 2.151185 6.371508 9.685052 1.081949 33 H 3.232396 2.149346 6.170074 12.300212 3.147146 34 H 3.262997 5.058651 1.906681 8.162999 4.411175 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909620 8.932978 3.350806 7.717456 8.208699 37 H 6.923311 9.125824 4.073574 5.635902 8.126805 38 H 8.111517 10.342281 5.835942 3.493278 9.153679 39 H 6.646475 8.714815 4.891954 3.494492 7.516592 40 H 5.143490 7.243493 2.525528 5.647320 6.242305 41 H 4.188435 4.577602 4.923453 10.698692 4.595742 42 H 7.122889 6.256772 8.280926 14.915691 7.130763 43 H 6.712481 6.093369 7.452643 14.704487 6.974866 44 H 3.262901 3.954971 4.085791 10.978685 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648036 6.985943 2.990067 9.638151 6.684027 47 H 6.642928 7.932704 3.470419 10.546511 7.753031 48 H 6.086545 6.954889 4.179177 11.326859 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393184 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901276 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522563 1.504346 2.481244 17 C 7.214635 4.789587 4.817668 3.915578 4.672498 18 C 6.681405 4.387828 4.270034 3.670743 4.346643 19 C 10.395014 8.971957 8.927801 8.919858 9.263330 20 C 7.400796 5.369048 5.282675 4.933505 5.478244 21 C 8.387380 6.411955 6.528231 6.146275 6.769011 22 C 9.269614 7.492045 7.594793 7.344568 7.885155 23 C 9.276110 7.683370 7.628821 7.543309 7.934236 24 C 8.393902 6.839665 6.597720 6.598997 6.872933 25 C 7.415343 5.641194 5.342528 5.237033 5.562496 26 C 3.319376 2.518484 1.525002 2.538028 2.997899 27 C 3.752881 3.588086 2.534632 3.622767 3.664267 28 C 4.416881 4.729876 3.809715 4.770087 4.655180 29 C 4.715336 5.090188 4.354571 5.125929 5.093296 30 C 4.371712 4.400237 3.851725 4.424440 4.633989 31 C 3.675737 3.114046 2.564712 3.127951 3.614828 32 H 3.132262 4.460886 5.220194 6.637872 7.643572 33 H 1.081054 2.858611 3.601925 4.874268 5.925664 34 H 4.415379 2.666159 1.923663 2.470062 3.065417 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131723 5.747493 5.876959 4.951733 5.671623 37 H 8.626152 6.565058 6.820639 6.312885 7.046715 38 H 10.104673 8.352803 8.556345 8.275266 8.863507 39 H 8.646878 7.296801 6.938823 7.074677 7.214814 40 H 6.870027 5.155166 4.626915 4.613640 4.791269 41 H 4.048349 3.828855 2.726278 3.862660 3.817574 42 H 5.548015 6.138495 5.438463 6.176490 6.056580 43 H 5.012787 5.081097 4.701141 5.099711 5.346361 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733010 4.179109 46 H 6.091906 4.227435 2.788685 2.170468 1.092470 47 H 6.849757 4.710492 3.514996 2.171235 1.092975 48 H 5.883049 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597317 2.535700 1.469431 4.229881 0.000000 21 C 4.722653 3.028501 2.502837 3.717683 1.403242 22 C 5.979259 4.406266 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944598 3.764677 2.452392 2.425339 25 C 4.161961 3.764134 2.486920 3.718334 1.402660 26 C 3.865289 6.247891 5.756036 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365225 28 C 6.126772 8.529386 7.903098 11.853122 8.744971 29 C 6.579276 8.992577 8.553284 12.906812 9.546381 30 C 5.875480 8.224544 7.967915 12.730615 9.097342 31 C 4.534390 6.862923 6.616154 11.491486 7.769960 32 H 6.778149 7.957514 7.075129 8.929939 7.175037 33 H 5.731468 7.623106 7.225670 11.307615 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940760 37 H 4.829004 2.741400 2.729876 4.583035 2.163415 38 H 6.866383 5.069097 4.648070 2.675522 3.408055 39 H 6.187484 5.883560 4.634032 2.675960 3.408626 40 H 3.784549 4.035321 2.687869 4.592395 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059203 9.629524 13.923765 10.616397 43 H 6.521883 8.787648 8.671980 13.627038 9.876253 44 H 3.379673 5.139492 5.008743 9.885169 6.130639 45 H 2.556776 3.927378 3.540339 8.132686 4.485851 46 H 2.766980 4.796040 4.187496 8.573713 5.083856 47 H 2.690400 4.482065 4.395356 9.435934 5.582072 48 H 3.436364 5.706828 5.403154 10.241450 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036285 9.077191 9.030880 7.922137 6.712022 27 C 8.697889 9.605021 9.358668 8.136325 7.052378 28 C 10.081135 10.988227 10.717046 9.472508 8.413207 29 C 10.846609 11.853380 11.708249 10.518007 9.377268 30 C 10.332296 11.439233 11.457123 10.361435 9.131445 31 C 8.978975 10.109926 10.189647 9.146653 7.884816 32 H 7.951017 8.403077 8.135497 7.371876 6.861225 33 H 9.105947 10.073244 10.138285 9.240063 8.181387 34 H 5.102826 5.998505 5.846029 4.729596 3.535326 35 H 6.804434 8.074368 8.403164 7.546257 6.171279 36 H 2.932173 4.252795 5.275724 5.289054 4.292012 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411329 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247278 9.039780 8.662335 7.388226 6.405607 42 H 11.923665 12.919327 12.745113 11.534160 10.415423 43 H 11.065178 12.224314 12.324941 11.274795 10.012086 44 H 7.095152 8.253884 8.567167 7.790993 6.554626 45 H 5.426227 6.526802 6.825639 6.107231 4.917441 46 H 6.440599 7.428207 7.307461 6.150583 4.920001 47 H 6.779494 7.936319 8.091872 7.127221 5.814847 48 H 7.831908 8.934950 8.934955 7.822171 6.539957 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626980 5.615440 6.434933 7.196473 7.206202 33 H 3.175246 3.709722 4.123619 4.110880 3.623958 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033419 9.220826 37 H 8.340679 9.143712 10.514345 11.166406 10.527601 38 H 10.055526 10.629029 12.014606 12.850500 12.390244 39 H 8.144227 8.173371 9.454816 10.592483 10.577920 40 H 5.893120 6.116812 7.454628 8.467360 8.313462 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060388 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324181 3.653380 4.731825 5.436310 5.219639 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192213 3.926268 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117092 4.163235 0.000000 34 H 4.434914 5.042224 4.992241 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861105 8.762342 8.544106 5.215460 5.207898 37 H 9.150538 8.406430 9.278500 5.631185 6.818203 38 H 11.044694 9.158252 10.911237 7.021996 8.942651 39 H 9.440820 7.425712 9.519076 5.018918 8.084031 40 H 7.126585 6.496648 7.598507 2.751775 5.630507 41 H 3.369662 5.280072 4.272405 3.172680 4.523885 42 H 3.390750 7.977533 4.877956 6.933499 6.066762 43 H 2.136516 7.994231 4.119913 6.556854 4.579256 44 H 2.813416 5.156330 2.673272 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023072 46 H 4.246818 7.427318 6.271312 2.645512 3.063039 47 H 4.425964 8.601980 6.839894 3.873592 2.512081 48 H 3.062079 7.887299 5.749815 3.741405 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312150 0.000000 38 H 4.712155 2.456456 0.000000 39 H 6.302989 4.960223 4.307014 0.000000 40 H 4.764245 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803814 10.085512 7.323669 5.425280 42 H 11.096167 12.249451 13.921832 11.567013 9.485169 43 H 9.734943 11.177537 13.144243 11.543283 9.235495 44 H 6.030373 7.107153 9.061159 8.306114 6.113379 45 H 4.832737 5.528912 7.345086 6.678399 4.606658 46 H 5.806955 6.876192 8.453102 6.377296 4.041505 47 H 5.372174 6.964967 8.864992 7.545915 5.158579 48 H 6.702976 8.111886 9.923967 8.087166 5.702642 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390395 6.054169 4.766649 4.410676 47 H 4.896079 6.869822 5.981175 4.904675 4.824806 48 H 3.557384 5.128037 4.538488 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610385196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000027 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1618 1399. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000077 0.000000764 0.000000328 2 9 0.000000302 0.000001121 0.000000690 3 9 -0.000000484 0.000000322 -0.000000142 4 8 -0.000000145 -0.000000047 -0.000000189 5 7 0.000000674 -0.000000076 0.000000243 6 7 0.000000914 -0.000000665 0.000000244 7 7 0.000000964 -0.000000551 0.000000374 8 7 -0.000000294 0.000000086 -0.000000093 9 7 -0.000000453 -0.000002048 -0.000001203 10 6 0.000000960 -0.000000843 0.000000192 11 6 0.000001014 -0.000000065 0.000000485 12 6 0.000000476 0.000000068 0.000000372 13 6 0.000000078 0.000000420 0.000000128 14 6 -0.000000226 0.000000659 0.000000215 15 6 -0.000000627 0.000000809 -0.000000002 16 6 0.000000022 0.000000449 0.000000110 17 6 -0.000000006 0.000000309 0.000000096 18 6 -0.000000133 -0.000000060 -0.000000025 19 6 -0.000000163 -0.000001860 -0.000000824 20 6 -0.000000192 -0.000000476 -0.000000241 21 6 -0.000000049 -0.000000590 -0.000000399 22 6 -0.000000110 -0.000001017 -0.000000514 23 6 -0.000000409 -0.000001250 -0.000000761 24 6 -0.000000477 -0.000001142 -0.000000920 25 6 -0.000000420 -0.000000759 -0.000000560 26 6 -0.000000036 0.000000527 0.000000253 27 6 -0.000000218 0.000000341 -0.000000019 28 6 -0.000000290 0.000000487 0.000000139 29 6 -0.000000141 0.000000912 0.000000311 30 6 0.000000093 0.000001100 0.000000476 31 6 0.000000125 0.000000910 0.000000523 32 1 0.000001053 -0.000001167 0.000000068 33 1 0.000000933 0.000000173 0.000000636 34 1 -0.000000195 -0.000000172 -0.000000098 35 1 -0.000000055 0.000000960 0.000000401 36 1 0.000000081 0.000000302 0.000000175 37 1 0.000000162 -0.000000408 -0.000000119 38 1 0.000000061 -0.000001158 -0.000000475 39 1 -0.000000617 -0.000001382 -0.000000956 40 1 -0.000000552 -0.000000622 -0.000000583 41 1 -0.000000350 0.000000035 -0.000000201 42 1 -0.000000179 0.000001027 0.000000367 43 1 0.000000182 0.000001399 0.000000744 44 1 0.000000663 0.000000487 0.000000544 45 1 0.000000553 0.000000074 0.000000381 46 1 -0.000000847 0.000000548 -0.000000236 47 1 -0.000000838 0.000001056 0.000000013 48 1 -0.000000721 0.000001016 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000039 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -3.05D-11 DEPred=-1.46D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.26962045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.580766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979601 6.699424 2 9 0 -1.992926 10.817313 2.790001 3 9 0 2.391724 9.344669 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110812 11.214838 5.090537 6 7 0 2.125985 10.941474 5.938222 7 7 0 2.680495 12.652121 4.565141 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766336 4.199553 11.972102 10 6 0 3.039765 11.828163 5.583316 11 6 0 1.458914 12.232383 4.281684 12 6 0 -0.109653 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369927 7.119546 3.456022 16 6 0 -1.475388 7.895769 5.810365 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681602 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110598 6.362716 10.063659 22 6 0 0.820015 5.786822 10.912812 23 6 0 2.016296 5.273467 10.389819 24 6 0 2.265857 5.345449 9.012164 25 6 0 1.325418 5.920752 8.171874 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997565 11.885219 6.083292 33 1 0 0.800385 12.633058 3.523741 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979662 4.144130 36 1 0 -2.733850 7.070065 8.960987 37 1 0 -1.020676 6.776088 10.485700 38 1 0 0.630829 5.739532 11.979777 39 1 0 3.190776 4.948395 8.607665 40 1 0 1.513888 5.969585 7.105307 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462835 10.805717 -0.986425 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251479 10.115230 6.146730 46 1 0 -0.490344 6.497007 3.635662 47 1 0 -2.265410 6.519778 3.637631 48 1 0 -1.371613 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447154 3.883772 5.610024 2.852696 0.000000 6 N 5.939293 5.185764 6.194608 3.086514 1.350509 7 N 7.633132 5.325271 5.678067 4.516465 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385324 9 N 9.349189 12.699402 13.140767 9.010800 10.179488 10 C 7.219430 5.844006 6.182411 4.074447 2.083232 11 C 6.595979 4.017804 5.281651 3.827864 1.345665 12 C 4.088688 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346598 9.525984 4.976862 5.927835 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241455 7.976194 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734569 10.828694 6.071169 7.054565 22 C 6.073791 9.959846 11.624009 6.958086 7.965351 23 C 6.764638 10.225718 11.203594 6.762863 8.012626 24 C 6.297181 9.316322 9.898076 5.606449 7.152834 25 C 4.981851 7.997017 8.961797 4.468595 6.129278 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688158 3.682266 32 H 8.007344 6.918973 6.822154 4.796763 3.125431 33 H 6.776534 3.411436 5.104335 4.321773 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605829 6.040634 6.851347 37 H 4.423417 8.746459 11.360301 6.573806 7.304350 38 H 6.770046 10.822197 12.672814 7.979106 8.813115 39 H 7.122441 9.755008 9.734862 5.794650 7.480960 40 H 4.926429 7.376997 7.951948 3.621713 5.633334 41 H 6.560961 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597852 5.994216 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150509 2.316473 6.159691 3.361969 2.072169 45 H 3.497459 3.846192 6.772741 2.721005 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190211 47 H 3.463490 4.388795 6.572842 3.945899 5.962667 48 H 4.611365 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446446 0.000000 9 N 9.195214 11.291060 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976982 0.000000 11 C 2.203530 1.322417 5.676948 11.357512 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364901 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039421 8.044844 2.306741 7.760518 7.355085 18 C 5.253648 7.379263 1.378673 6.862442 6.561262 19 C 8.261975 10.414791 6.486625 1.163221 9.128227 20 C 5.644380 7.883939 2.462906 5.393102 6.870770 21 C 6.556414 8.807980 3.732663 4.832395 7.737530 22 C 7.281658 9.533448 4.877859 3.510317 8.356351 23 C 7.207985 9.424042 5.089848 2.592210 8.192313 24 C 6.386250 8.563609 4.252126 3.510804 7.374382 25 C 5.553176 7.756035 2.871231 4.833460 6.673613 26 C 4.022938 4.382451 4.426895 11.345026 4.658957 27 C 4.396839 4.502875 5.181691 11.508517 4.787242 28 C 5.482399 5.080284 6.531170 12.821389 5.634368 29 C 6.175021 5.529949 7.207921 13.914759 6.305134 30 C 5.915500 5.427853 6.690447 13.789894 6.207704 31 C 4.908434 4.873105 5.365947 12.571722 5.433827 32 H 2.101074 2.151185 6.371524 9.685092 1.081949 33 H 3.232397 2.149346 6.170080 12.300230 3.147146 34 H 3.262999 5.058670 1.906682 8.163000 4.411185 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909625 8.932969 3.350806 7.717452 8.208701 37 H 6.923256 9.125757 4.073566 5.635903 8.126746 38 H 8.111479 10.342236 5.835938 3.493278 9.153639 39 H 6.646556 8.714918 4.891959 3.494491 7.516695 40 H 5.143581 7.243597 2.525536 5.647320 6.242410 41 H 4.188414 4.577616 4.923456 10.698696 4.595732 42 H 7.122866 6.256764 8.280926 14.915694 7.130740 43 H 6.712465 6.093353 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187328 2.767144 9.223504 3.752847 46 H 5.648030 6.985955 2.990063 9.638146 6.684029 47 H 6.642926 7.932709 3.470417 10.546507 7.753033 48 H 6.086535 6.954893 4.179175 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681404 4.387820 4.270031 3.670743 4.346644 19 C 10.395033 8.971957 8.927802 8.919857 9.263327 20 C 7.400801 5.369042 5.282673 4.933504 5.478243 21 C 8.387347 6.411922 6.528214 6.146269 6.769016 22 C 9.269590 7.492019 7.594778 7.344564 7.885158 23 C 9.276125 7.683368 7.628821 7.543308 7.934233 24 C 8.393954 6.839688 6.597734 6.599000 6.872923 25 C 7.415395 5.641219 5.342546 5.237036 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633991 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131707 5.747482 5.876955 4.951734 5.671629 37 H 8.626084 6.565002 6.820607 6.312874 7.046724 38 H 10.104626 8.352763 8.556323 8.275259 8.863514 39 H 8.646961 7.296843 6.938850 7.074684 7.214800 40 H 6.870117 5.155218 4.626951 4.613648 4.791250 41 H 4.048371 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871988 7.236016 6.550083 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546380 30 C 5.875478 8.224540 7.967913 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778157 7.957523 7.075143 8.929977 7.175058 33 H 5.731465 7.623087 7.225664 11.307630 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139474 5.008731 9.885166 6.130629 45 H 2.556775 3.927366 3.540331 8.132682 4.485843 46 H 2.766980 4.796045 4.187497 8.573708 5.083855 47 H 2.690401 4.482074 4.395359 9.435930 5.582073 48 H 3.436364 5.706832 5.403154 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030880 7.922152 6.712039 27 C 8.697875 9.605009 9.358670 8.136342 7.052396 28 C 10.081121 10.988215 10.717048 9.472525 8.413224 29 C 10.846594 11.853367 11.708250 10.518023 9.377284 30 C 10.332279 11.439220 11.457123 10.361449 9.131460 31 C 8.978958 10.109912 10.189647 9.146667 7.884831 32 H 7.950998 8.403066 8.135531 7.371953 6.861298 33 H 9.105910 10.073217 10.138295 9.240111 8.181433 34 H 5.102811 5.998494 5.846029 4.729611 3.535346 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247266 9.039769 8.662338 7.388244 6.405627 42 H 11.923650 12.919315 12.745114 11.534175 10.415439 43 H 11.065161 12.224299 12.324940 11.274808 10.012100 44 H 7.095116 8.253854 8.567162 7.791011 6.554645 45 H 5.426191 6.526772 6.825634 6.107251 4.917465 46 H 6.440605 7.428211 7.307457 6.150570 4.919988 47 H 6.779508 7.936330 8.091869 7.127205 5.814829 48 H 7.831910 8.934951 8.934951 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175268 3.709759 4.123656 4.110907 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340649 9.143685 10.514318 11.166378 10.527571 38 H 10.055505 10.629009 12.014586 12.850479 12.390221 39 H 8.144255 8.173401 9.454845 10.592511 10.577946 40 H 5.893154 6.116847 7.454662 8.467391 8.313491 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219643 47 H 4.007286 4.726375 5.636928 5.956817 5.402240 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762350 8.544082 5.215458 5.207899 37 H 9.150507 8.406376 9.278428 5.631159 6.818191 38 H 11.044671 9.158216 10.911187 7.021978 8.942644 39 H 9.440845 7.425826 9.519154 5.018944 8.084038 40 H 7.126614 6.496760 7.598590 2.751818 5.630515 41 H 3.369662 5.280053 4.272445 3.172681 4.523886 42 H 3.390750 7.977502 4.877982 6.933499 6.066761 43 H 2.136516 7.994208 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246821 7.427318 6.271334 2.645508 3.063039 47 H 4.425965 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803789 10.085494 7.323701 5.425319 42 H 11.096165 12.249423 13.921812 11.567041 9.485199 43 H 9.734938 11.177505 13.144220 11.543307 9.235522 44 H 6.030354 7.107092 9.061115 8.306150 6.113422 45 H 4.832725 5.528851 7.345042 6.678436 4.606709 46 H 5.806961 6.876203 8.453110 6.377277 4.041480 47 H 5.372185 6.964992 8.865010 7.545890 5.158545 48 H 6.702982 8.111891 9.923971 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771774 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538491 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608465721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000029 0.000007 -0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2586. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2825 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000769 0.000000345 2 9 0.000000342 0.000001119 0.000000673 3 9 -0.000000463 0.000000298 -0.000000139 4 8 -0.000000189 -0.000000065 -0.000000019 5 7 0.000000941 -0.000000339 0.000000583 6 7 0.000000440 -0.000000426 -0.000000120 7 7 0.000001393 -0.000000384 0.000000347 8 7 -0.000000215 0.000000089 -0.000000077 9 7 -0.000000432 -0.000002062 -0.000001195 10 6 0.000000986 -0.000000895 0.000000309 11 6 0.000000609 -0.000000372 0.000000501 12 6 0.000000629 0.000000400 0.000000399 13 6 -0.000000031 0.000000254 0.000000179 14 6 -0.000000179 0.000000699 0.000000164 15 6 -0.000000711 0.000000845 -0.000000020 16 6 -0.000000104 0.000000409 0.000000245 17 6 -0.000000050 0.000000282 0.000000197 18 6 -0.000000061 0.000000025 -0.000000315 19 6 -0.000000292 -0.000001767 -0.000000902 20 6 -0.000000184 -0.000000480 -0.000000374 21 6 -0.000000034 -0.000000663 -0.000000226 22 6 -0.000000179 -0.000001024 -0.000000479 23 6 -0.000000268 -0.000001316 -0.000000824 24 6 -0.000000437 -0.000001136 -0.000000787 25 6 -0.000000414 -0.000000695 -0.000000595 26 6 -0.000000041 0.000000534 0.000000178 27 6 -0.000000293 0.000000326 0.000000087 28 6 -0.000000263 0.000000527 0.000000012 29 6 -0.000000147 0.000000895 0.000000325 30 6 0.000000026 0.000001099 0.000000612 31 6 0.000000158 0.000000881 0.000000449 32 1 0.000001097 -0.000001152 0.000000083 33 1 0.000000946 0.000000231 0.000000558 34 1 -0.000000147 -0.000000110 -0.000000246 35 1 -0.000000026 0.000000952 0.000000414 36 1 -0.000000019 0.000000323 0.000000160 37 1 0.000000142 -0.000000478 -0.000000104 38 1 0.000000030 -0.000001191 -0.000000492 39 1 -0.000000607 -0.000001333 -0.000000970 40 1 -0.000000504 -0.000000605 -0.000000545 41 1 -0.000000354 0.000000024 -0.000000184 42 1 -0.000000177 0.000001035 0.000000348 43 1 0.000000199 0.000001400 0.000000728 44 1 0.000000672 0.000000446 0.000000644 45 1 0.000000554 0.000000046 0.000000258 46 1 -0.000000819 0.000000539 -0.000000222 47 1 -0.000000810 0.000001059 0.000000003 48 1 -0.000000718 0.000000986 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000620 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 0.000000056 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.50D-11 DEPred=-1.58D-11 R=-9.49D-01 Trust test=-9.49D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.79099494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14154 D30 0.92994 -0.00000 0.00000 -0.00001 -0.00001 0.92993 D31 3.04441 -0.00000 0.00000 -0.00001 -0.00001 3.04439 D32 -1.12462 -0.00000 0.00000 -0.00001 -0.00001 -1.12463 D33 3.05824 -0.00000 0.00000 -0.00001 -0.00001 3.05823 D34 -1.11048 -0.00000 0.00000 -0.00001 -0.00001 -1.11049 D35 1.00368 -0.00000 0.00000 -0.00001 -0.00001 1.00367 D36 -1.13816 -0.00000 0.00000 -0.00001 -0.00001 -1.13817 D37 0.97631 -0.00000 0.00000 -0.00001 -0.00001 0.97630 D38 3.09047 -0.00000 0.00000 -0.00001 -0.00001 3.09046 D39 -1.05822 0.00000 0.00000 -0.00000 -0.00000 -1.05822 D40 1.07149 -0.00000 0.00000 -0.00000 -0.00000 1.07149 D41 3.13556 0.00000 0.00000 -0.00000 -0.00000 3.13556 D42 3.11568 0.00000 0.00000 -0.00000 -0.00000 3.11567 D43 -1.03780 -0.00000 0.00000 -0.00000 -0.00000 -1.03781 D44 1.02627 0.00000 0.00000 -0.00000 -0.00000 1.02627 D45 1.00820 -0.00000 0.00000 -0.00000 -0.00000 1.00820 D46 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D47 -1.08121 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13960 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11699 -0.00000 0.00000 -0.00000 -0.00000 -3.11699 D88 0.01522 -0.00000 0.00000 -0.00000 -0.00000 0.01521 D89 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D90 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D91 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D92 -3.13167 -0.00000 0.00000 -0.00000 -0.00000 -3.13167 D93 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D95 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D96 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13287 -0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D100 0.00491 -0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.651619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979598 6.699427 2 9 0 -1.992928 10.817322 2.790000 3 9 0 2.391707 9.344649 -0.041148 4 8 0 1.083760 8.428165 4.480959 5 7 0 1.110824 11.214831 5.090537 6 7 0 2.125979 10.941470 5.938245 7 7 0 2.680538 12.652079 4.565136 8 7 0 -0.489389 7.380094 6.492352 9 7 0 3.766349 4.199575 11.972102 10 6 0 3.039778 11.828138 5.583336 11 6 0 1.458955 12.232353 4.281668 12 6 0 -0.109650 10.439081 5.114305 13 6 0 -0.053145 9.196327 4.182762 14 6 0 -1.352567 8.344654 4.379817 15 6 0 -1.369943 7.119557 3.456026 16 6 0 -1.475392 7.895779 5.810370 17 6 0 -2.183661 7.277677 8.054404 18 6 0 -0.864067 7.030349 7.772210 19 6 0 2.981166 4.681620 11.262027 20 6 0 0.123593 6.433527 8.681912 21 6 0 -0.110627 6.362657 10.063652 22 6 0 0.819990 5.786768 10.912804 23 6 0 2.016303 5.273480 10.389819 24 6 0 2.265892 5.345523 9.012173 25 6 0 1.325449 5.920820 8.171882 26 6 0 0.072050 9.645870 2.730911 27 6 0 1.188575 9.284517 1.974886 28 6 0 1.303356 9.709062 0.659845 29 6 0 0.339641 10.492817 0.044269 30 6 0 -0.778894 10.860405 0.785716 31 6 0 -0.891562 10.436090 2.100025 32 1 0 3.997571 11.885190 6.083327 33 1 0 0.800446 12.633021 3.523705 34 1 0 0.898000 7.980134 5.330227 35 1 0 -2.210842 8.979676 4.144138 36 1 0 -2.733857 7.070056 8.960985 37 1 0 -1.020731 6.775975 10.485689 38 1 0 0.630780 5.739429 11.979763 39 1 0 3.190835 4.948520 8.607679 40 1 0 1.513942 5.969699 7.105322 41 1 0 1.961091 8.671636 2.422039 42 1 0 0.462823 10.805705 -0.986432 43 1 0 -1.565317 11.471709 0.356967 44 1 0 -0.941783 11.087796 4.836457 45 1 0 -0.251483 10.115242 6.146726 46 1 0 -0.490362 6.497015 3.635662 47 1 0 -2.265428 6.519792 3.637640 48 1 0 -1.371634 7.427564 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927694 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447166 3.883782 5.610030 2.852687 0.000000 6 N 5.939290 5.185774 6.194642 3.086520 1.350509 7 N 7.633146 5.325291 5.678061 4.516440 2.192197 8 N 2.556046 5.270918 7.405864 2.760245 4.385314 9 N 9.349190 12.699402 13.140761 9.010798 10.179468 10 C 7.219431 5.844022 6.182438 4.074439 2.083232 11 C 6.596000 4.017821 5.281629 3.827836 1.345665 12 C 4.088704 3.015326 5.833804 2.422630 1.446345 13 C 4.036806 2.886203 4.882695 1.404117 2.500647 14 C 2.848751 3.008599 5.879159 2.439855 3.848550 15 C 3.715521 3.808565 5.597435 2.963714 5.059358 16 C 1.737195 4.233898 7.161979 2.932580 4.268815 17 C 1.714619 6.346607 9.525982 4.976864 5.927844 18 C 2.543212 6.359080 8.775227 4.071885 5.348032 19 C 8.188818 11.582905 12.241449 7.976192 9.179778 20 C 3.982842 7.642770 9.471575 4.748526 6.060814 21 C 4.699231 8.734592 10.828709 6.071189 7.054602 22 C 6.073790 9.959865 11.624022 6.958102 7.965378 23 C 6.764640 10.225720 11.203590 6.762862 8.012611 24 C 6.297184 9.316306 9.898053 5.606427 7.152775 25 C 4.981854 7.997000 8.961773 4.468569 6.129217 26 C 5.268040 2.374853 3.627100 2.359879 3.018033 27 C 6.424981 3.624343 2.348518 2.650421 3.665984 28 C 7.595436 4.078148 1.344878 4.036066 4.683528 29 C 7.844189 3.617350 2.352990 4.949820 5.155662 30 C 6.931972 2.343692 3.610253 4.800009 4.714672 31 C 5.611598 1.354404 4.068872 3.688157 3.682276 32 H 8.007339 6.918990 6.822195 4.796759 3.125431 33 H 6.776565 3.411454 5.104281 4.321737 2.136015 34 H 4.098936 4.781197 5.739750 0.978006 3.250540 35 H 2.845901 2.293059 6.231636 3.357381 4.114007 36 H 2.448585 7.257550 10.605827 6.040636 6.851358 37 H 4.423414 8.746501 11.360332 6.573842 7.304427 38 H 6.770044 10.822226 12.672837 7.979133 8.813167 39 H 7.122445 9.754979 9.734822 5.794611 7.480868 40 H 4.926437 7.376963 7.951905 3.621656 5.633229 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877648 4.504696 2.597853 5.994215 6.125099 43 H 7.374423 2.555528 4.510091 5.769582 5.443749 44 H 4.150536 2.316472 6.159687 3.361969 2.072171 45 H 3.497470 3.846186 6.772744 2.721007 2.044631 46 H 4.208441 4.651656 5.471222 2.630917 5.190207 47 H 3.463476 4.388794 6.572838 3.945901 5.962666 48 H 4.611356 3.467373 4.882058 3.365834 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453155 6.446427 0.000000 9 N 9.195183 11.291012 7.632474 0.000000 10 C 1.321805 1.358184 5.750341 9.976933 0.000000 11 C 2.203530 1.322417 5.676935 11.357480 2.087278 12 C 2.435018 3.603345 3.376480 10.049088 3.473956 13 C 3.297852 4.422833 2.970391 10.011487 4.295835 14 C 4.612205 5.903744 2.477551 10.051257 5.733743 15 C 5.743684 6.945885 3.172150 10.364909 6.792777 16 C 4.718312 6.437760 1.305080 8.894083 5.991807 17 C 6.039413 8.044851 2.306741 7.760521 7.355079 18 C 5.253634 7.379254 1.378673 6.862443 6.561246 19 C 8.261945 10.414747 6.486626 1.163221 9.128181 20 C 5.644361 7.883920 2.462906 5.393103 6.870744 21 C 6.556441 8.808013 3.732669 4.832395 7.737555 22 C 7.281676 9.533468 4.877863 3.510317 8.356365 23 C 7.207958 9.424005 5.089849 2.592209 8.192272 24 C 6.386175 8.563517 4.252123 3.510804 7.374288 25 C 5.553099 7.755948 2.871226 4.833461 6.673522 26 C 4.022958 4.382451 4.426895 11.345024 4.658972 27 C 4.396866 4.502868 5.181689 11.508514 4.787261 28 C 5.482430 5.080283 6.531169 12.821385 5.634395 29 C 6.175050 5.529959 7.207920 13.914755 6.305163 30 C 5.915523 5.427871 6.690447 13.789892 6.207730 31 C 4.908452 4.873119 5.365948 12.571720 5.433847 32 H 2.101074 2.151185 6.371499 9.685030 1.081949 33 H 3.232396 2.149346 6.170072 12.300203 3.147146 34 H 3.262994 5.058644 1.906681 8.162999 4.411169 35 H 5.086794 6.131017 3.322073 10.947748 6.144431 36 H 6.909617 8.932980 3.350807 7.717458 8.208697 37 H 6.923322 9.125839 4.073576 5.635902 8.126817 38 H 8.111523 10.342289 5.835944 3.493279 9.153684 39 H 6.646446 8.714779 4.891953 3.494492 7.516555 40 H 5.143458 7.243458 2.525526 5.647320 6.242268 41 H 4.188441 4.577598 4.923453 10.698691 4.595745 42 H 7.122897 6.256777 8.280926 14.915690 7.130772 43 H 6.712487 6.093377 7.452643 14.704487 6.974874 44 H 3.262900 3.954972 4.085793 10.978685 4.118102 45 H 2.525559 4.187328 2.767145 9.223507 3.752842 46 H 5.648036 6.985938 2.990068 9.638156 6.684025 47 H 6.642927 7.932703 3.470420 10.546515 7.753030 48 H 6.086547 6.954889 4.179178 11.326863 6.993618 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393181 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901274 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969536 2.522563 1.504346 2.481244 17 C 7.214639 4.789591 4.817669 3.915578 4.672496 18 C 6.681403 4.387830 4.270034 3.670743 4.346643 19 C 10.395004 8.971956 8.927801 8.919859 9.263334 20 C 7.400791 5.369048 5.282675 4.933505 5.478245 21 C 8.387387 6.411963 6.528236 6.146276 6.769010 22 C 9.269617 7.492052 7.594796 7.344570 7.885155 23 C 9.276101 7.683369 7.628821 7.543310 7.934239 24 C 8.393882 6.839657 6.597715 6.598997 6.872937 25 C 7.415324 5.641185 5.342523 5.237032 5.562500 26 C 3.319374 2.518484 1.525002 2.538028 2.997899 27 C 3.752877 3.588086 2.534632 3.622767 3.664266 28 C 4.416878 4.729876 3.809715 4.770086 4.655179 29 C 4.715337 5.090188 4.354571 5.125929 5.093295 30 C 4.371715 4.400237 3.851725 4.424440 4.633988 31 C 3.675740 3.114046 2.564712 3.127952 3.614828 32 H 3.132262 4.460886 5.220194 6.637870 7.643571 33 H 1.081054 2.858611 3.601921 4.874268 5.925661 34 H 4.415372 2.666158 1.923663 2.470062 3.065418 35 H 4.905734 2.736072 2.168890 1.093359 2.154218 36 H 8.131727 5.747498 5.876960 4.951733 5.671621 37 H 8.626169 6.565073 6.820647 6.312888 7.046713 38 H 10.104682 8.352813 8.556351 8.275267 8.863506 39 H 8.646849 7.296788 6.938816 7.074676 7.214820 40 H 6.869998 5.155150 4.626905 4.613639 4.791276 41 H 4.048342 3.828855 2.726278 3.862660 3.817573 42 H 5.548016 6.138495 5.438463 6.176490 6.056579 43 H 5.012792 5.081097 4.701141 5.099711 5.346360 44 H 2.716863 1.091089 2.189668 2.811066 4.223249 45 H 3.299424 1.091275 2.177360 2.733009 4.179108 46 H 6.091901 4.227435 2.788685 2.170468 1.092470 47 H 6.849756 4.710493 3.514996 2.171235 1.092975 48 H 5.883047 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722654 3.028500 2.502837 3.717684 1.403242 22 C 5.979259 4.406266 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270246 1.428988 2.800894 24 C 5.545499 4.944599 3.764677 2.452393 2.425339 25 C 4.161960 3.764135 2.486920 3.718335 1.402660 26 C 3.865289 6.247892 5.756036 10.290125 6.762855 27 C 4.871987 7.236016 6.550082 10.519080 7.365224 28 C 6.126772 8.529386 7.903097 11.853121 8.744971 29 C 6.579276 8.992577 8.553284 12.906811 9.546381 30 C 5.875480 8.224545 7.967915 12.730615 9.097342 31 C 4.534390 6.862924 6.616155 11.491486 7.769960 32 H 6.778144 7.957509 7.075120 8.929918 7.175024 33 H 5.731469 7.623112 7.225671 11.307606 8.093142 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607640 2.940760 37 H 4.829005 2.741397 2.729876 4.583035 2.163415 38 H 6.866384 5.069096 4.648070 2.675522 3.408055 39 H 6.187483 5.883561 4.634032 2.675960 3.408626 40 H 3.784548 4.035323 2.687870 4.592396 2.152636 41 H 4.887960 7.130612 6.268944 9.752240 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521883 8.787650 8.671980 13.627038 9.876254 44 H 3.379677 5.139500 5.008748 9.885170 6.130642 45 H 2.556776 3.927381 3.540341 8.132686 4.485852 46 H 2.766980 4.796038 4.187497 8.573717 5.083857 47 H 2.690399 4.482062 4.395355 9.435937 5.582073 48 H 3.436364 5.706826 5.403154 10.241453 6.526130 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036289 9.077194 9.030879 7.922132 6.712017 27 C 8.697892 9.605024 9.358667 8.136320 7.052373 28 C 10.081138 10.988230 10.717045 9.472503 8.413202 29 C 10.846612 11.853383 11.708248 10.518003 9.377264 30 C 10.332300 11.439237 11.457122 10.361431 9.131441 31 C 8.978980 10.109930 10.189647 9.146649 7.884812 32 H 7.951015 8.403072 8.135478 7.371845 6.861196 33 H 9.105955 10.073249 10.138278 9.240046 8.181371 34 H 5.102830 5.998508 5.846028 4.729591 3.535321 35 H 6.804435 8.074369 8.403164 7.546256 6.171278 36 H 2.932171 4.252793 5.275724 5.289057 4.292014 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247281 9.039782 8.662334 7.388220 6.405601 42 H 11.923668 12.919331 12.745112 11.534155 10.415418 43 H 11.065182 12.224317 12.324940 11.274791 10.012082 44 H 7.095162 8.253892 8.567168 7.790987 6.554620 45 H 5.426237 6.526809 6.825639 6.107224 4.917433 46 H 6.440599 7.428208 7.307465 6.150589 4.920007 47 H 6.779490 7.936317 8.091874 7.127227 5.814853 48 H 7.831907 8.934950 8.934957 7.822175 6.539961 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626985 5.615447 6.434942 7.196484 7.206211 33 H 3.175241 3.709712 4.123609 4.110875 3.623957 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059989 4.106899 36 H 7.302174 8.312334 9.600643 10.033419 9.220827 37 H 8.340687 9.143719 10.514352 11.166413 10.527609 38 H 10.055532 10.629034 12.014611 12.850505 12.390249 39 H 8.144219 8.173363 9.454807 10.592475 10.577912 40 H 5.893111 6.116801 7.454619 8.467352 8.313454 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997352 4.938182 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438185 46 H 3.324179 3.653378 4.731823 5.436308 5.219637 47 H 4.007284 4.726372 5.636925 5.956814 5.402238 48 H 2.666387 3.192212 3.926267 4.231990 3.842702 31 32 33 34 35 31 C 0.000000 32 H 6.470720 0.000000 33 H 3.117093 4.163235 0.000000 34 H 4.434914 5.042218 4.992234 0.000000 35 H 2.835496 7.123682 4.774905 3.474304 0.000000 36 H 7.861107 8.762337 8.544114 5.215460 5.207898 37 H 9.150546 8.406440 9.278518 5.631192 6.818206 38 H 11.044699 9.158254 10.911248 7.022001 8.942653 39 H 9.440813 7.425669 9.519050 5.018911 8.084029 40 H 7.126577 6.496608 7.598481 2.751762 5.630504 41 H 3.369662 5.280077 4.272393 3.172680 4.523885 42 H 3.390750 7.977545 4.877951 6.933499 6.066763 43 H 2.136516 7.994241 4.119916 6.556854 4.579257 44 H 2.813415 5.156330 2.673275 3.645020 2.556166 45 H 4.109554 4.603390 3.784971 2.558645 3.023070 46 H 4.246817 7.427317 6.271307 2.645513 3.063039 47 H 4.425964 8.601979 6.839893 3.873593 2.512081 48 H 3.062078 7.887301 5.749812 3.741406 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312143 0.000000 38 H 4.712152 2.456456 0.000000 39 H 6.302992 4.960223 4.307014 0.000000 40 H 4.764248 4.301341 4.959151 2.472216 0.000000 41 H 8.207643 8.803821 10.085517 7.323660 5.425269 42 H 11.096167 12.249458 13.921838 11.567005 9.485161 43 H 9.734945 11.177545 13.144248 11.543276 9.235488 44 H 6.030381 7.107170 9.061171 8.306103 6.113366 45 H 4.832741 5.528929 7.345097 6.678387 4.606643 46 H 5.806954 6.876190 8.453101 6.377303 4.041514 47 H 5.372170 6.964961 8.864988 7.545925 5.158590 48 H 6.702974 8.111885 9.923967 8.087171 5.702647 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996542 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494492 6.390392 6.054167 4.766650 4.410677 47 H 4.896078 6.869821 5.981175 4.904677 4.824805 48 H 3.557384 5.128036 4.538486 4.413757 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1611371900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000034 -0.000009 0.000016 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000077 0.000000761 0.000000314 2 9 0.000000288 0.000001124 0.000000697 3 9 -0.000000494 0.000000328 -0.000000137 4 8 -0.000000140 -0.000000050 -0.000000219 5 7 0.000000654 0.000000027 0.000000145 6 7 0.000001018 -0.000000746 0.000000357 7 7 0.000000806 -0.000000589 0.000000342 8 7 -0.000000305 0.000000070 -0.000000052 9 7 -0.000000425 -0.000002065 -0.000001175 10 6 0.000000966 -0.000000828 0.000000176 11 6 0.000001125 0.000000026 0.000000462 12 6 0.000000415 -0.000000015 0.000000369 13 6 0.000000099 0.000000424 0.000000115 14 6 -0.000000230 0.000000655 0.000000215 15 6 -0.000000610 0.000000805 0.000000002 16 6 0.000000011 0.000000493 0.000000016 17 6 0.000000028 0.000000307 0.000000085 18 6 -0.000000146 -0.000000092 0.000000083 19 6 -0.000000248 -0.000001813 -0.000000907 20 6 -0.000000199 -0.000000477 -0.000000213 21 6 -0.000000014 -0.000000589 -0.000000452 22 6 -0.000000049 -0.000001039 -0.000000535 23 6 -0.000000442 -0.000001233 -0.000000763 24 6 -0.000000480 -0.000001154 -0.000000879 25 6 -0.000000438 -0.000000771 -0.000000504 26 6 -0.000000021 0.000000521 0.000000275 27 6 -0.000000194 0.000000343 -0.000000053 28 6 -0.000000298 0.000000479 0.000000167 29 6 -0.000000130 0.000000910 0.000000308 30 6 0.000000105 0.000001105 0.000000441 31 6 0.000000103 0.000000923 0.000000538 32 1 0.000001040 -0.000001168 0.000000062 33 1 0.000000960 0.000000143 0.000000684 34 1 -0.000000202 -0.000000177 -0.000000077 35 1 -0.000000063 0.000000965 0.000000400 36 1 0.000000101 0.000000298 0.000000168 37 1 0.000000163 -0.000000396 -0.000000116 38 1 0.000000074 -0.000001153 -0.000000489 39 1 -0.000000631 -0.000001388 -0.000000944 40 1 -0.000000553 -0.000000627 -0.000000606 41 1 -0.000000350 0.000000038 -0.000000206 42 1 -0.000000180 0.000001025 0.000000373 43 1 0.000000179 0.000001399 0.000000747 44 1 0.000000656 0.000000498 0.000000521 45 1 0.000000543 0.000000072 0.000000425 46 1 -0.000000849 0.000000547 -0.000000238 47 1 -0.000000844 0.000001058 0.000000017 48 1 -0.000000722 0.000001023 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000057 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= -5.00D-12 DEPred=-2.65D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.69919554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729634D-03 Quartic linear search produced a step of -0.42128. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 -0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 -0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 -0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 -0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 -0.00000 0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 -0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 -0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 -0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 -0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R37 2.65111 -0.00000 -0.00000 0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 -0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 -0.00000 0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 -0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 -0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 0.00000 2.11229 A5 2.25718 -0.00000 -0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 -0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 -0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 0.00000 2.01017 A10 2.12150 -0.00000 -0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 0.00000 1.92850 A13 2.14612 -0.00000 -0.00000 0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A17 1.85916 -0.00000 0.00000 -0.00000 0.00000 1.85916 A18 1.92892 -0.00000 -0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 -0.00000 0.00000 1.91729 A22 1.92579 0.00000 -0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 -0.00000 -0.00000 -0.00000 1.90633 A25 1.91549 0.00000 -0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 -0.00000 0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 -0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 -0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 -0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 -0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 -0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 0.00000 -0.00000 0.00000 2.14398 A41 2.15693 0.00000 -0.00000 0.00000 -0.00000 2.15693 A42 1.92820 0.00000 -0.00000 0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 -0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 -0.00000 0.00000 1.98955 A46 2.08873 0.00000 -0.00000 0.00000 -0.00000 2.08873 A47 2.20481 0.00000 -0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 -0.00000 0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A53 2.07540 0.00000 0.00000 -0.00000 0.00000 2.07540 A54 2.09034 -0.00000 -0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 -0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 -0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 -0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 -0.00000 0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 -0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 -0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 -0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 -0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 -0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 -0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 -0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 -0.00000 0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 -0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 -0.00000 -0.00000 0.00000 0.00000 -2.91945 D8 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D9 3.11653 0.00000 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-3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 -0.00000 0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 -0.00000 0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 -0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.975124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391714 9.344659 -0.041145 4 8 0 1.083762 8.428165 4.480959 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941472 5.938237 7 7 0 2.680520 12.652096 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972102 10 6 0 3.039771 11.828148 5.583331 11 6 0 1.458939 12.232364 4.281675 12 6 0 -0.109652 10.439077 5.114306 13 6 0 -0.053142 9.196325 4.182761 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183658 7.277683 8.054405 18 6 0 -0.864065 7.030350 7.772209 19 6 0 2.981162 4.681611 11.262027 20 6 0 0.123594 6.433526 8.681911 21 6 0 -0.110614 6.362683 10.063655 22 6 0 0.820001 5.786791 10.912807 23 6 0 2.016300 5.273474 10.389819 24 6 0 2.265877 5.345491 9.012169 25 6 0 1.325436 5.920791 8.171879 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974887 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339645 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885203 6.083317 33 1 0 0.800422 12.633035 3.523719 34 1 0 0.898003 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733852 7.070065 8.960987 37 1 0 -1.020707 6.776024 10.485694 38 1 0 0.630802 5.739472 11.979769 39 1 0 3.190810 4.948466 8.607672 40 1 0 1.513919 5.969651 7.105315 41 1 0 1.961097 8.671641 2.422040 42 1 0 0.462828 10.805710 -0.986429 43 1 0 -1.565316 11.471707 0.356968 44 1 0 -0.941788 11.087789 4.836459 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490353 6.497011 3.635662 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371625 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610028 2.852690 0.000000 6 N 5.939287 5.185771 6.194630 3.086518 1.350509 7 N 7.633137 5.325284 5.678063 4.516449 2.192197 8 N 2.556046 5.270918 7.405866 2.760246 4.385318 9 N 9.349190 12.699403 13.140764 9.010800 10.179477 10 C 7.219426 5.844017 6.182428 4.074442 2.083232 11 C 6.595989 4.017815 5.281636 3.827846 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346601 9.525983 4.976862 5.927837 18 C 2.543212 6.359077 8.775228 4.071885 5.348031 19 C 8.188817 11.582906 12.241453 7.976194 9.179786 20 C 3.982842 7.642768 9.471577 4.748527 6.060816 21 C 4.699231 8.734583 10.828703 6.071181 7.054585 22 C 6.073791 9.959857 11.624017 6.958095 7.965366 23 C 6.764639 10.225720 11.203592 6.762863 8.012618 24 C 6.297183 9.316313 9.898064 5.606437 7.152800 25 C 4.981853 7.997007 8.961784 4.468581 6.129243 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714669 31 C 5.611594 1.354404 4.068872 3.688157 3.682273 32 H 8.007337 6.918984 6.822181 4.796761 3.125431 33 H 6.776550 3.411448 5.104300 4.321750 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250544 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448586 7.257544 10.605828 6.040634 6.851349 37 H 4.423415 8.746483 11.360319 6.573827 7.304393 38 H 6.770045 10.822214 12.672828 7.979122 8.813145 39 H 7.122444 9.754992 9.734840 5.794628 7.480907 40 H 4.926433 7.376977 7.951924 3.621680 5.633273 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374419 2.555528 4.510091 5.769582 5.443745 44 H 4.150522 2.316472 6.159688 3.361969 2.072170 45 H 3.497461 3.846188 6.772743 2.721006 2.044631 46 H 4.208447 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467374 4.882060 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446435 0.000000 9 N 9.195196 11.291031 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976953 0.000000 11 C 2.203530 1.322417 5.676940 11.357493 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422835 2.970392 10.011489 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743682 6.945889 3.172148 10.364905 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039412 8.044844 2.306741 7.760520 7.355077 18 C 5.253637 7.379255 1.378673 6.862443 6.561250 19 C 8.261957 10.414765 6.486626 1.163221 9.128200 20 C 5.644367 7.883926 2.462906 5.393103 6.870753 21 C 6.556427 8.807998 3.732667 4.832395 7.737542 22 C 7.281666 9.533458 4.877862 3.510317 8.356357 23 C 7.207969 9.424019 5.089848 2.592210 8.192288 24 C 6.386207 8.563555 4.252124 3.510804 7.374327 25 C 5.553131 7.755984 2.871228 4.833461 6.673559 26 C 4.022951 4.382452 4.426895 11.345026 4.658968 27 C 4.396857 4.502871 5.181690 11.508516 4.787255 28 C 5.482419 5.080284 6.531170 12.821388 5.634386 29 C 6.175040 5.529956 7.207921 13.914758 6.305153 30 C 5.915515 5.427865 6.690447 13.789893 6.207722 31 C 4.908446 4.873114 5.365948 12.571722 5.433840 32 H 2.101074 2.151185 6.371509 9.685055 1.081949 33 H 3.232396 2.149346 6.170075 12.300215 3.147146 34 H 3.262996 5.058653 1.906682 8.163000 4.411175 35 H 5.086794 6.131016 3.322074 10.947748 6.144430 36 H 6.909615 8.932971 3.350806 7.717455 8.208693 37 H 6.923292 9.125803 4.073572 5.635903 8.126784 38 H 8.111502 10.342265 5.835941 3.493278 9.153662 39 H 6.646493 8.714837 4.891956 3.494492 7.516614 40 H 5.143510 7.243516 2.525529 5.647320 6.242328 41 H 4.188432 4.577604 4.923455 10.698694 4.595740 42 H 7.122887 6.256773 8.280926 14.915693 7.130761 43 H 6.712480 6.093369 7.452643 14.704488 6.974865 44 H 3.262901 3.954969 4.085791 10.978685 4.118101 45 H 2.525562 4.187328 2.767145 9.223508 3.752844 46 H 5.648034 6.985945 2.990066 9.638151 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954891 4.179176 11.326859 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214629 4.789582 4.817667 3.915578 4.672500 18 C 6.681402 4.387825 4.270033 3.670743 4.346644 19 C 10.395016 8.971958 8.927802 8.919859 9.263330 20 C 7.400794 5.369046 5.282674 4.933505 5.478244 21 C 8.387369 6.411946 6.528227 6.146273 6.769012 22 C 9.269605 7.492038 7.594789 7.344567 7.885156 23 C 9.276111 7.683369 7.628821 7.543309 7.934236 24 C 8.393912 6.839671 6.597724 6.598998 6.872930 25 C 7.415353 5.641200 5.342533 5.237034 5.562494 26 C 3.319378 2.518484 1.525002 2.538029 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371714 4.400237 3.851725 4.424440 4.633990 31 C 3.675739 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858610 3.601927 4.874269 5.925667 34 H 4.415381 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131715 5.747488 5.876957 4.951734 5.671626 37 H 8.626132 6.565043 6.820631 6.312882 7.046718 38 H 10.104658 8.352792 8.556339 8.275264 8.863509 39 H 8.646896 7.296813 6.938831 7.074679 7.214811 40 H 6.870047 5.155179 4.626925 4.613642 4.791264 41 H 4.048352 3.828855 2.726278 3.862661 3.817575 42 H 5.548018 6.138495 5.438463 6.176491 6.056581 43 H 5.012788 5.081097 4.701141 5.099711 5.346361 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733009 4.179109 46 H 6.091908 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365225 28 C 6.126773 8.529386 7.903098 11.853124 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769959 32 H 6.778148 7.957510 7.075127 8.929942 7.175036 33 H 5.731467 7.623100 7.225667 11.307616 8.093143 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741401 2.729875 4.583036 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643354 10.059202 9.629524 13.923767 10.616397 43 H 6.521882 8.787646 8.671978 13.627039 9.876253 44 H 3.379672 5.139487 5.008741 9.885170 6.130637 45 H 2.556775 3.927372 3.540336 8.132686 4.485849 46 H 2.766980 4.796042 4.187497 8.573712 5.083857 47 H 2.690400 4.482069 4.395357 9.435933 5.582073 48 H 3.436364 5.706830 5.403154 10.241449 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036281 9.077187 9.030880 7.922141 6.712027 27 C 8.697885 9.605019 9.358669 8.136330 7.052383 28 C 10.081132 10.988224 10.717047 9.472513 8.413212 29 C 10.846605 11.853377 11.708250 10.518012 9.377273 30 C 10.332291 11.439230 11.457123 10.361439 9.131449 31 C 8.978971 10.109923 10.189647 9.146657 7.884820 32 H 7.951004 8.403067 8.135499 7.371890 6.861237 33 H 9.105936 10.073235 10.138285 9.240073 8.181396 34 H 5.102822 5.998503 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932174 4.252795 5.275722 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247275 9.039778 8.662337 7.388231 6.405613 42 H 11.923661 12.919325 12.745114 11.534165 10.415427 43 H 11.065174 12.224310 12.324941 11.274798 10.012090 44 H 7.095144 8.253877 8.567167 7.790999 6.554632 45 H 5.426217 6.526794 6.825638 6.107237 4.917448 46 H 6.440601 7.428209 7.307461 6.150580 4.919998 47 H 6.779497 7.936322 8.091871 7.127217 5.814842 48 H 7.831909 8.934950 8.934954 7.822169 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434930 7.196471 7.206201 33 H 3.175251 3.709728 4.123626 4.110886 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340671 9.143705 10.514338 11.166399 10.527593 38 H 10.055521 10.629024 12.014601 12.850495 12.390238 39 H 8.144235 8.173380 9.454824 10.592491 10.577927 40 H 5.893129 6.116821 7.454638 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996110 4.060388 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192214 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762336 8.544098 5.215459 5.207898 37 H 9.150530 8.406409 9.278480 5.631178 6.818200 38 H 11.044688 9.158235 10.911222 7.021992 8.942649 39 H 9.440827 7.425736 9.519093 5.018926 8.084033 40 H 7.126593 6.496672 7.598526 2.751786 5.630509 41 H 3.369662 5.280069 4.272411 3.172681 4.523886 42 H 3.390750 7.977530 4.877962 6.933499 6.066762 43 H 2.136516 7.994230 4.119916 6.556854 4.579256 44 H 2.813415 5.156330 2.673269 3.645020 2.556164 45 H 4.109555 4.603393 3.784968 2.558645 3.023072 46 H 4.246819 7.427317 6.271317 2.645511 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312154 0.000000 38 H 4.712156 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803808 10.085508 7.323679 5.425291 42 H 11.096166 12.249443 13.921827 11.567021 9.485178 43 H 9.734941 11.177528 13.144237 11.543290 9.235502 44 H 6.030368 7.107138 9.061149 8.306125 6.113391 45 H 4.832731 5.528896 7.345075 6.678410 4.606672 46 H 5.806959 6.876196 8.453105 6.377291 4.041499 47 H 5.372179 6.964974 8.864997 7.545909 5.158570 48 H 6.702979 8.111888 9.923968 8.087163 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996543 4.538944 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494496 6.390396 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904675 4.824806 48 H 3.557385 5.128039 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610438825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000018 0.000000748 0.000000378 2 9 0.000000307 0.000001125 0.000000690 3 9 -0.000000485 0.000000312 -0.000000128 4 8 -0.000000149 -0.000000061 -0.000000125 5 7 0.000000649 -0.000000286 0.000000383 6 7 0.000000786 -0.000000601 0.000000169 7 7 0.000001164 -0.000000613 0.000000489 8 7 -0.000000170 0.000000105 -0.000000138 9 7 -0.000000411 -0.000002073 -0.000001171 10 6 0.000000977 -0.000000690 0.000000069 11 6 0.000000987 -0.000000060 0.000000475 12 6 0.000000514 0.000000200 0.000000382 13 6 0.000000031 0.000000300 0.000000189 14 6 -0.000000208 0.000000663 0.000000190 15 6 -0.000000670 0.000000840 -0.000000001 16 6 -0.000000118 0.000000465 0.000000142 17 6 -0.000000092 0.000000301 0.000000112 18 6 -0.000000180 -0.000000012 -0.000000096 19 6 -0.000000412 -0.000001702 -0.000001032 20 6 -0.000000167 -0.000000491 -0.000000299 21 6 -0.000000030 -0.000000614 -0.000000255 22 6 -0.000000035 -0.000001078 -0.000000529 23 6 -0.000000280 -0.000001320 -0.000000731 24 6 -0.000000451 -0.000001154 -0.000000723 25 6 -0.000000380 -0.000000772 -0.000000590 26 6 -0.000000041 0.000000539 0.000000235 27 6 -0.000000208 0.000000321 -0.000000003 28 6 -0.000000293 0.000000528 0.000000049 29 6 -0.000000140 0.000000893 0.000000342 30 6 0.000000084 0.000001093 0.000000530 31 6 0.000000112 0.000000928 0.000000442 32 1 0.000001026 -0.000001184 0.000000068 33 1 0.000000907 0.000000194 0.000000588 34 1 -0.000000180 -0.000000148 -0.000000157 35 1 -0.000000043 0.000000956 0.000000404 36 1 0.000000047 0.000000307 0.000000148 37 1 0.000000152 -0.000000435 -0.000000117 38 1 0.000000040 -0.000001164 -0.000000508 39 1 -0.000000635 -0.000001349 -0.000000967 40 1 -0.000000532 -0.000000609 -0.000000582 41 1 -0.000000350 0.000000023 -0.000000181 42 1 -0.000000179 0.000001028 0.000000367 43 1 0.000000193 0.000001397 0.000000742 44 1 0.000000655 0.000000470 0.000000583 45 1 0.000000555 0.000000074 0.000000349 46 1 -0.000000824 0.000000539 -0.000000225 47 1 -0.000000820 0.000001061 0.000000006 48 1 -0.000000718 0.000001004 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000018 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= -2.00D-11 DEPred=-1.98D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.34010161D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.659703D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979597 6.699425 2 9 0 -1.992927 10.817318 2.790001 3 9 0 2.391715 9.344660 -0.041144 4 8 0 1.083762 8.428163 4.480959 5 7 0 1.110819 11.214833 5.090537 6 7 0 2.125983 10.941470 5.938233 7 7 0 2.680518 12.652098 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199568 11.972102 10 6 0 3.039772 11.828148 5.583326 11 6 0 1.458936 12.232367 4.281677 12 6 0 -0.109652 10.439076 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352564 8.344648 4.379814 15 6 0 -1.369936 7.119552 3.456023 16 6 0 -1.475391 7.895773 5.810367 17 6 0 -2.183660 7.277678 8.054403 18 6 0 -0.864066 7.030348 7.772208 19 6 0 2.981162 4.681613 11.262028 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362687 10.063655 22 6 0 0.820002 5.786796 10.912808 23 6 0 2.016300 5.273475 10.389819 24 6 0 2.265875 5.345488 9.012169 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188580 9.284522 1.974888 28 6 0 1.303363 9.709068 0.659849 29 6 0 0.339647 10.492822 0.044272 30 6 0 -0.778890 10.860407 0.785718 31 6 0 -0.891560 10.436089 2.100026 32 1 0 3.997569 11.885201 6.083310 33 1 0 0.800417 12.633039 3.523724 34 1 0 0.898002 7.980131 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733854 7.070058 8.960985 37 1 0 -1.020704 6.776031 10.485694 38 1 0 0.630805 5.739481 11.979770 39 1 0 3.190807 4.948460 8.607672 40 1 0 1.513916 5.969643 7.105314 41 1 0 1.961097 8.671641 2.422041 42 1 0 0.462829 10.805712 -0.986428 43 1 0 -1.565314 11.471709 0.356969 44 1 0 -0.941788 11.087787 4.836461 45 1 0 -0.251482 10.115236 6.146728 46 1 0 -0.490354 6.497011 3.635661 47 1 0 -2.265420 6.519785 3.637635 48 1 0 -1.371625 7.427559 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638884 4.246577 4.795844 0.000000 5 N 5.447161 3.883777 5.610026 2.852691 0.000000 6 N 5.939293 5.185769 6.194624 3.086516 1.350509 7 N 7.633141 5.325281 5.678062 4.516452 2.192197 8 N 2.556047 5.270917 7.405865 2.760246 4.385318 9 N 9.349189 12.699402 13.140763 9.010798 10.179475 10 C 7.219432 5.844015 6.182423 4.074443 2.083232 11 C 6.595991 4.017813 5.281639 3.827850 1.345665 12 C 4.088697 3.015326 5.833803 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848551 15 C 3.715525 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346603 9.525983 4.976863 5.927840 18 C 2.543212 6.359077 8.775228 4.071884 5.348032 19 C 8.188817 11.582904 12.241451 7.976193 9.179785 20 C 3.982842 7.642768 9.471577 4.748526 6.060816 21 C 4.699232 8.734581 10.828701 6.071179 7.054582 22 C 6.073791 9.959855 11.624015 6.958093 7.965363 23 C 6.764639 10.225719 11.203591 6.762862 8.012616 24 C 6.297183 9.316314 9.898064 5.606437 7.152802 25 C 4.981852 7.997008 8.961785 4.468582 6.129246 26 C 5.268038 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595436 4.078148 1.344878 4.036066 4.683524 29 C 7.844188 3.617350 2.352990 4.949820 5.155657 30 C 6.931970 2.343692 3.610253 4.800009 4.714667 31 C 5.611596 1.354404 4.068872 3.688158 3.682271 32 H 8.007343 6.918981 6.822173 4.796760 3.125431 33 H 6.776551 3.411446 5.104307 4.321755 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257546 10.605828 6.040635 6.851353 37 H 4.423415 8.746480 11.360316 6.573824 7.304388 38 H 6.770045 10.822211 12.672825 7.979119 8.813139 39 H 7.122443 9.754993 9.734841 5.794629 7.480911 40 H 4.926433 7.376980 7.951926 3.621684 5.633279 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443743 44 H 4.150524 2.316473 6.159689 3.361969 2.072170 45 H 3.497466 3.846189 6.772742 2.721006 2.044631 46 H 4.208445 4.651657 5.471226 2.630916 5.190208 47 H 3.463482 4.388795 6.572841 3.945900 5.962666 48 H 4.611360 3.467374 4.882060 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446436 0.000000 9 N 9.195194 11.291031 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976953 0.000000 11 C 2.203530 1.322417 5.676940 11.357492 2.087278 12 C 2.435019 3.603345 3.376479 10.049087 3.473956 13 C 3.297848 4.422836 2.970391 10.011487 4.295834 14 C 4.612206 5.903746 2.477551 10.051256 5.733744 15 C 5.743681 6.945889 3.172148 10.364906 6.792777 16 C 4.718316 6.437763 1.305080 8.894082 5.991812 17 C 6.039418 8.044848 2.306741 7.760519 7.355082 18 C 5.253640 7.379257 1.378673 6.862442 6.561253 19 C 8.261956 10.414765 6.486626 1.163221 9.128200 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556426 8.807995 3.732666 4.832395 7.737541 22 C 7.281665 9.533456 4.877861 3.510317 8.356356 23 C 7.207968 9.424020 5.089848 2.592210 8.192289 24 C 6.386209 8.563560 4.252125 3.510804 7.374331 25 C 5.553135 7.755989 2.871229 4.833460 6.673565 26 C 4.022948 4.382451 4.426895 11.345024 4.658965 27 C 4.396852 4.502871 5.181690 11.508515 4.787251 28 C 5.482414 5.080282 6.531169 12.821386 5.634381 29 C 6.175035 5.529953 7.207921 13.914756 6.305148 30 C 5.915511 5.427862 6.690447 13.789892 6.207717 31 C 4.908443 4.873112 5.365948 12.571720 5.433837 32 H 2.101074 2.151185 6.371510 9.685056 1.081949 33 H 3.232396 2.149346 6.170075 12.300214 3.147146 34 H 3.262995 5.058656 1.906681 8.162999 4.411176 35 H 5.086795 6.131015 3.322073 10.947747 6.144430 36 H 6.909622 8.932976 3.350806 7.717455 8.208700 37 H 6.923288 9.125798 4.073571 5.635903 8.126781 38 H 8.111499 10.342260 5.835941 3.493278 9.153659 39 H 6.646497 8.714844 4.891956 3.494492 7.516620 40 H 5.143517 7.243525 2.525531 5.647320 6.242336 41 H 4.188427 4.577606 4.923454 10.698692 4.595737 42 H 7.122881 6.256770 8.280926 14.915691 7.130755 43 H 6.712476 6.093365 7.452642 14.704487 6.974860 44 H 3.262902 3.954969 4.085789 10.978682 4.118102 45 H 2.525564 4.187328 2.767144 9.223504 3.752845 46 H 5.648032 6.985946 2.990067 9.638152 6.684026 47 H 6.642926 7.932706 3.470419 10.546513 7.753031 48 H 6.086541 6.954890 4.179177 11.326860 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214632 4.789584 4.817667 3.915578 4.672499 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395015 8.971955 8.927801 8.919858 9.263331 20 C 7.400795 5.369044 5.282673 4.933505 5.478245 21 C 8.387366 6.411942 6.528224 6.146273 6.769014 22 C 9.269602 7.492034 7.594787 7.344567 7.885157 23 C 9.276110 7.683367 7.628820 7.543309 7.934237 24 C 8.393915 6.839671 6.597724 6.598998 6.872931 25 C 7.415358 5.641201 5.342534 5.237034 5.562494 26 C 3.319379 2.518484 1.525002 2.538029 2.997900 27 C 3.752887 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729875 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220192 6.637871 7.643570 33 H 1.081054 2.858610 3.601930 4.874270 5.925669 34 H 4.415384 2.666158 1.923663 2.470062 3.065417 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131718 5.747491 5.876958 4.951734 5.671624 37 H 8.626126 6.565037 6.820627 6.312881 7.046719 38 H 10.104653 8.352787 8.556336 8.275263 8.863511 39 H 8.646902 7.296814 6.938832 7.074680 7.214811 40 H 6.870055 5.155183 4.626927 4.613644 4.791264 41 H 4.048355 3.828854 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346361 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177361 2.733010 4.179109 46 H 6.091910 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883052 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365225 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097341 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778150 7.957517 7.075131 8.929943 7.175039 33 H 5.731467 7.623100 7.225667 11.307615 8.093142 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940758 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035317 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752241 6.897213 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671978 13.627037 9.876252 44 H 3.379671 5.139488 5.008740 9.885166 6.130635 45 H 2.556776 3.927374 3.540336 8.132683 4.485847 46 H 2.766980 4.796041 4.187498 8.573714 5.083857 47 H 2.690400 4.482068 4.395357 9.435935 5.582074 48 H 3.436364 5.706829 5.403154 10.241450 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036279 9.077185 9.030879 7.922141 6.712027 27 C 8.697883 9.605016 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472514 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377274 30 C 10.332289 11.439228 11.457122 10.361439 9.131450 31 C 8.978969 10.109921 10.189646 9.146657 7.884821 32 H 7.951005 8.403067 8.135500 7.371895 6.861243 33 H 9.105932 10.073231 10.138284 9.240076 8.181400 34 H 5.102820 5.998501 5.846028 4.729600 3.535333 35 H 6.804431 8.074366 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275722 5.289051 4.292008 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039776 8.662336 7.388232 6.405614 42 H 11.923659 12.919323 12.745113 11.534165 10.415428 43 H 11.065172 12.224308 12.324940 11.274799 10.012091 44 H 7.095139 8.253872 8.567164 7.790998 6.554632 45 H 5.426213 6.526790 6.825635 6.107236 4.917448 46 H 6.440603 7.428210 7.307462 6.150581 4.919999 47 H 6.779500 7.936325 8.091873 7.127218 5.814843 48 H 7.831910 8.934951 8.934955 7.822170 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626974 5.615432 6.434923 7.196464 7.206195 33 H 3.175254 3.709735 4.123632 4.110890 3.623964 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033419 9.220825 37 H 8.340668 9.143702 10.514335 11.166396 10.527590 38 H 10.055518 10.629021 12.014598 12.850492 12.390235 39 H 8.144236 8.173381 9.454826 10.592492 10.577929 40 H 5.893132 6.116824 7.454640 8.467371 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997353 4.938183 4.996111 4.060389 45 H 3.463059 4.490892 5.717373 6.142636 5.438186 46 H 3.324181 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666388 3.192214 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470708 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434914 5.042224 4.992247 0.000000 35 H 2.835496 7.123682 4.774901 3.474304 0.000000 36 H 7.861105 8.762344 8.544099 5.215459 5.207899 37 H 9.150527 8.406407 9.278473 5.631175 6.818198 38 H 11.044685 9.158232 10.911216 7.021989 8.942648 39 H 9.440829 7.425742 9.519099 5.018927 8.084034 40 H 7.126595 6.496680 7.598534 2.751789 5.630510 41 H 3.369662 5.280064 4.272418 3.172680 4.523886 42 H 3.390750 7.977523 4.877966 6.933499 6.066762 43 H 2.136516 7.994224 4.119916 6.556854 4.579256 44 H 2.813416 5.156331 2.673267 3.645019 2.556163 45 H 4.109556 4.603394 3.784967 2.558644 3.023074 46 H 4.246819 7.427316 6.271320 2.645511 3.063039 47 H 4.425965 8.601979 6.839898 3.873592 2.512081 48 H 3.062080 7.887295 5.749821 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302984 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803805 10.085505 7.323680 5.425293 42 H 11.096167 12.249440 13.921825 11.567023 9.485180 43 H 9.734942 11.177525 13.144234 11.543291 9.235505 44 H 6.030369 7.107131 9.061142 8.306125 6.113393 45 H 4.832734 5.528889 7.345069 6.678410 4.606675 46 H 5.806957 6.876197 8.453107 6.377292 4.041498 47 H 5.372177 6.964977 8.865000 7.545909 5.158569 48 H 6.702978 8.111888 9.923970 8.087164 5.702639 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089950 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766648 4.410676 47 H 4.896080 6.869823 5.981176 4.904674 4.824807 48 H 3.557384 5.128039 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610359497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000006 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3054 2486. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 2 cycles NFock= 2 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 -0.000000024 0.000000766 0.000000365 2 9 0.000000308 0.000001120 0.000000700 3 9 -0.000000487 0.000000315 -0.000000123 4 8 -0.000000150 -0.000000057 -0.000000095 5 7 0.000000736 -0.000000249 0.000000418 6 7 0.000000726 -0.000000579 0.000000131 7 7 0.000001164 -0.000000591 0.000000476 8 7 -0.000000247 0.000000078 -0.000000113 9 7 -0.000000469 -0.000002045 -0.000001221 10 6 0.000000959 -0.000000733 0.000000126 11 6 0.000000927 -0.000000112 0.000000428 12 6 0.000000551 0.000000213 0.000000388 13 6 0.000000004 0.000000296 0.000000179 14 6 -0.000000189 0.000000695 0.000000184 15 6 -0.000000669 0.000000823 -0.000000008 16 6 -0.000000026 0.000000403 0.000000206 17 6 -0.000000045 0.000000300 0.000000145 18 6 -0.000000154 0.000000016 -0.000000203 19 6 -0.000000183 -0.000001837 -0.000000823 20 6 -0.000000172 -0.000000483 -0.000000299 21 6 -0.000000044 -0.000000631 -0.000000261 22 6 -0.000000136 -0.000001021 -0.000000504 23 6 -0.000000361 -0.000001271 -0.000000820 24 6 -0.000000460 -0.000001145 -0.000000835 25 6 -0.000000383 -0.000000739 -0.000000597 26 6 -0.000000079 0.000000546 0.000000249 27 6 -0.000000195 0.000000315 -0.000000005 28 6 -0.000000285 0.000000529 0.000000027 29 6 -0.000000160 0.000000900 0.000000351 30 6 0.000000094 0.000001084 0.000000526 31 6 0.000000123 0.000000928 0.000000428 32 1 0.000001054 -0.000001175 0.000000088 33 1 0.000000911 0.000000198 0.000000582 34 1 -0.000000179 -0.000000142 -0.000000172 35 1 -0.000000044 0.000000962 0.000000402 36 1 0.000000040 0.000000320 0.000000163 37 1 0.000000146 -0.000000437 -0.000000117 38 1 0.000000045 -0.000001172 -0.000000486 39 1 -0.000000616 -0.000001361 -0.000000968 40 1 -0.000000534 -0.000000612 -0.000000569 41 1 -0.000000347 0.000000025 -0.000000181 42 1 -0.000000179 0.000001028 0.000000369 43 1 0.000000195 0.000001392 0.000000743 44 1 0.000000659 0.000000482 0.000000577 45 1 0.000000550 0.000000049 0.000000332 46 1 -0.000000832 0.000000543 -0.000000228 47 1 -0.000000824 0.000001060 0.000000009 48 1 -0.000000719 0.000001005 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000022 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.16013944D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 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2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 -0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 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2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 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0.00000 0.00000 0.00679 D84 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11699 -0.00000 0.00000 -0.00000 -0.00000 -3.11699 D88 0.01522 -0.00000 0.00000 -0.00000 -0.00000 0.01522 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D91 0.00643 0.00000 0.00000 -0.00000 -0.00000 0.00643 D92 -3.13167 -0.00000 0.00000 -0.00000 -0.00000 -3.13167 D93 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D94 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D95 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D96 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D97 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D100 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.029598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979606 6.699428 2 9 0 -1.992930 10.817314 2.789996 3 9 0 2.391717 9.344658 -0.041143 4 8 0 1.083762 8.428168 4.480961 5 7 0 1.110816 11.214836 5.090538 6 7 0 2.125974 10.941476 5.938243 7 7 0 2.680521 12.652095 4.565143 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766344 4.199558 11.972097 10 6 0 3.039767 11.828150 5.583338 11 6 0 1.458941 12.232364 4.281674 12 6 0 -0.109655 10.439080 5.114304 13 6 0 -0.053144 9.196327 4.182762 14 6 0 -1.352564 8.344650 4.379815 15 6 0 -1.369935 7.119552 3.456026 16 6 0 -1.475390 7.895776 5.810368 17 6 0 -2.183657 7.277685 8.054407 18 6 0 -0.864064 7.030351 7.772210 19 6 0 2.981163 4.681606 11.262024 20 6 0 0.123595 6.433527 8.681911 21 6 0 -0.110611 6.362685 10.063655 22 6 0 0.820004 5.786792 10.912806 23 6 0 2.016301 5.273471 10.389816 24 6 0 2.265876 5.345486 9.012166 25 6 0 1.325435 5.920788 8.171877 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188581 9.284522 1.974888 28 6 0 1.303363 9.709066 0.659848 29 6 0 0.339646 10.492818 0.044270 30 6 0 -0.778892 10.860401 0.785714 31 6 0 -0.891562 10.436085 2.100022 32 1 0 3.997560 11.885206 6.083328 33 1 0 0.800428 12.633032 3.523714 34 1 0 0.898001 7.980135 5.330228 35 1 0 -2.210840 8.979669 4.144134 36 1 0 -2.733850 7.070068 8.960989 37 1 0 -1.020703 6.776029 10.485695 38 1 0 0.630806 5.739474 11.979769 39 1 0 3.190807 4.948459 8.607668 40 1 0 1.513916 5.969647 7.105313 41 1 0 1.961098 8.671643 2.422043 42 1 0 0.462829 10.805706 -0.986431 43 1 0 -1.565317 11.471701 0.356963 44 1 0 -0.941789 11.087792 4.836453 45 1 0 -0.251490 10.115242 6.146725 46 1 0 -0.490352 6.497012 3.635664 47 1 0 -2.265419 6.519785 3.637638 48 1 0 -1.371624 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447155 3.883781 5.610028 2.852689 0.000000 6 N 5.939281 5.185774 6.194635 3.086518 1.350509 7 N 7.633135 5.325290 5.678064 4.516446 2.192197 8 N 2.556047 5.270918 7.405864 2.760245 4.385318 9 N 9.349190 12.699406 13.140760 9.010799 10.179479 10 C 7.219421 5.844022 6.182433 4.074441 2.083232 11 C 6.595988 4.017821 5.281634 3.827843 1.345665 12 C 4.088693 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848550 15 C 3.715527 3.808565 5.597438 2.963714 5.059359 16 C 1.737195 4.233896 7.161980 2.932579 4.268814 17 C 1.714619 6.346603 9.525983 4.976861 5.927835 18 C 2.543212 6.359078 8.775227 4.071883 5.348030 19 C 8.188817 11.582908 12.241449 7.976193 9.179789 20 C 3.982842 7.642770 9.471575 4.748525 6.060816 21 C 4.699232 8.734585 10.828701 6.071179 7.054584 22 C 6.073791 9.959860 11.624014 6.958094 7.965365 23 C 6.764639 10.225722 11.203589 6.762862 8.012619 24 C 6.297183 9.316315 9.898061 5.606437 7.152803 25 C 4.981852 7.997009 8.961782 4.468581 6.129245 26 C 5.268037 2.374853 3.627100 2.359879 3.018032 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595436 4.078148 1.344877 4.036066 4.683527 29 C 7.844188 3.617350 2.352990 4.949820 5.155661 30 C 6.931970 2.343692 3.610253 4.800010 4.714672 31 C 5.611595 1.354404 4.068872 3.688158 3.682275 32 H 8.007330 6.918989 6.822188 4.796760 3.125431 33 H 6.776553 3.411455 5.104293 4.321746 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250543 35 H 2.845900 2.293058 6.231637 3.357381 4.114007 36 H 2.448586 7.257546 10.605828 6.040633 6.851347 37 H 4.423416 8.746485 11.360316 6.573824 7.304390 38 H 6.770045 10.822217 12.672824 7.979120 8.813143 39 H 7.122443 9.754994 9.734837 5.794629 7.480912 40 H 4.926433 7.376978 7.951922 3.621682 5.633278 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877648 4.504696 2.597853 5.994216 6.125098 43 H 7.374420 2.555528 4.510091 5.769582 5.443748 44 H 4.150525 2.316472 6.159685 3.361969 2.072170 45 H 3.497457 3.846187 6.772743 2.721008 2.044631 46 H 4.208448 4.651656 5.471227 2.630917 5.190208 47 H 3.463486 4.388793 6.572842 3.945900 5.962666 48 H 4.611362 3.467372 4.882061 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453159 6.446433 0.000000 9 N 9.195198 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750346 9.976952 0.000000 11 C 2.203530 1.322417 5.676940 11.357494 2.087278 12 C 2.435018 3.603345 3.376482 10.049096 3.473956 13 C 3.297850 4.422835 2.970392 10.011490 4.295836 14 C 4.612205 5.903745 2.477551 10.051256 5.733744 15 C 5.743682 6.945889 3.172146 10.364902 6.792778 16 C 4.718311 6.437760 1.305080 8.894082 5.991807 17 C 6.039406 8.044841 2.306741 7.760520 7.355071 18 C 5.253633 7.379252 1.378673 6.862443 6.561245 19 C 8.261958 10.414763 6.486626 1.163221 9.128198 20 C 5.644364 7.883923 2.462906 5.393103 6.870748 21 C 6.556422 8.807993 3.732667 4.832395 7.737534 22 C 7.281662 9.533454 4.877862 3.510317 8.356351 23 C 7.207968 9.424017 5.089848 2.592210 8.192285 24 C 6.386210 8.563555 4.252124 3.510804 7.374327 25 C 5.553133 7.755983 2.871228 4.833461 6.673559 26 C 4.022955 4.382454 4.426895 11.345026 4.658971 27 C 4.396861 4.502872 5.181689 11.508514 4.787258 28 C 5.482424 5.080286 6.531169 12.821385 5.634391 29 C 6.175045 5.529961 7.207921 13.914756 6.305160 30 C 5.915520 5.427871 6.690447 13.789893 6.207728 31 C 4.908450 4.873119 5.365948 12.571723 5.433845 32 H 2.101074 2.151185 6.371505 9.685052 1.081949 33 H 3.232397 2.149346 6.170076 12.300216 3.147146 34 H 3.262995 5.058650 1.906680 8.163000 4.411173 35 H 5.086794 6.131018 3.322074 10.947748 6.144431 36 H 6.909608 8.932967 3.350806 7.717455 8.208686 37 H 6.923283 9.125796 4.073572 5.635903 8.126774 38 H 8.111497 10.342259 5.835941 3.493278 9.153655 39 H 6.646499 8.714838 4.891956 3.494492 7.516618 40 H 5.143515 7.243517 2.525529 5.647320 6.242331 41 H 4.188435 4.577602 4.923454 10.698691 4.595742 42 H 7.122892 6.256779 8.280926 14.915691 7.130769 43 H 6.712485 6.093377 7.452643 14.704489 6.974872 44 H 3.262901 3.954970 4.085795 10.978693 4.118101 45 H 2.525562 4.187328 2.767149 9.223516 3.752843 46 H 5.648034 6.985944 2.990064 9.638147 6.684026 47 H 6.642926 7.932705 3.470417 10.546507 7.753031 48 H 6.086544 6.954892 4.179175 11.326856 6.993618 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214629 4.789583 4.817666 3.915578 4.672500 18 C 6.681401 4.387827 4.270033 3.670743 4.346643 19 C 10.395017 8.971963 8.927803 8.919858 9.263328 20 C 7.400794 5.369049 5.282675 4.933505 5.478243 21 C 8.387367 6.411948 6.528227 6.146273 6.769012 22 C 9.269604 7.492041 7.594789 7.344567 7.885155 23 C 9.276111 7.683374 7.628822 7.543309 7.934233 24 C 8.393913 6.839677 6.597725 6.598998 6.872927 25 C 7.415355 5.641205 5.342534 5.237033 5.562491 26 C 3.319379 2.518484 1.525002 2.538029 2.997900 27 C 3.752883 3.588085 2.534632 3.622768 3.664269 28 C 4.416883 4.729875 3.809715 4.770087 4.655182 29 C 4.715341 5.090188 4.354571 5.125930 5.093297 30 C 4.371718 4.400237 3.851725 4.424440 4.633989 31 C 3.675742 3.114046 2.564712 3.127952 3.614828 32 H 3.132262 4.460886 5.220194 6.637870 7.643571 33 H 1.081054 2.858611 3.601926 4.874270 5.925667 34 H 4.415379 2.666160 1.923663 2.470061 3.065416 35 H 4.905735 2.736072 2.168891 1.093359 2.154217 36 H 8.131715 5.747489 5.876957 4.951734 5.671626 37 H 8.626129 6.565044 6.820630 6.312882 7.046718 38 H 10.104656 8.352795 8.556339 8.275264 8.863508 39 H 8.646899 7.296819 6.938833 7.074679 7.214807 40 H 6.870050 5.155185 4.626927 4.613642 4.791261 41 H 4.048348 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056581 43 H 5.012793 5.081097 4.701141 5.099711 5.346360 44 H 2.716860 1.091089 2.189668 2.811065 4.223248 45 H 3.299423 1.091275 2.177361 2.733008 4.179108 46 H 6.091907 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241214 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610885 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428989 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853121 8.744970 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875480 8.224543 7.967914 12.730616 9.097342 31 C 4.534390 6.862922 6.616154 11.491488 7.769960 32 H 6.778144 7.957502 7.075120 8.929938 7.175029 33 H 5.731468 7.623102 7.225668 11.307618 8.093144 34 H 2.422940 4.172673 3.157568 7.099722 3.771668 35 H 2.119445 4.264706 4.333195 9.802785 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741402 2.729876 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268944 9.752240 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627040 9.876253 44 H 3.379675 5.139492 5.008746 9.885177 6.130643 45 H 2.556774 3.927371 3.540338 8.132694 4.485854 46 H 2.766980 4.796042 4.187496 8.573709 5.083854 47 H 2.690401 4.482069 4.395356 9.435930 5.582071 48 H 3.436364 5.706830 5.403154 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077187 9.030880 7.922141 6.712027 27 C 8.697884 9.605016 9.358667 8.136329 7.052382 28 C 10.081130 10.988222 10.717045 9.472511 8.413210 29 C 10.846604 11.853376 11.708248 10.518011 9.377272 30 C 10.332292 11.439230 11.457123 10.361439 9.131449 31 C 8.978971 10.109923 10.189648 9.146657 7.884821 32 H 7.950994 8.403058 8.135494 7.371889 6.861236 33 H 9.105937 10.073236 10.138286 9.240074 8.181398 34 H 5.102820 5.998501 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252795 5.275722 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662334 7.388229 6.405611 42 H 11.923660 12.919323 12.745112 11.534163 10.415426 43 H 11.065175 12.224311 12.324941 11.274799 10.012090 44 H 7.095149 8.253884 8.567174 7.791006 6.554639 45 H 5.426221 6.526799 6.825646 6.107246 4.917456 46 H 6.440600 7.428206 7.307458 6.150576 4.919994 47 H 6.779497 7.936321 8.091868 7.127213 5.814839 48 H 7.831908 8.934949 8.934952 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626982 5.615443 6.434937 7.196479 7.206208 33 H 3.175249 3.709723 4.123620 4.110884 3.623964 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044085 5.002189 5.059989 4.106899 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143703 10.514336 11.166398 10.527593 38 H 10.055520 10.629022 12.014599 12.850494 12.390238 39 H 8.144235 8.173379 9.454822 10.592489 10.577927 40 H 5.893130 6.116821 7.454636 8.467368 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745964 3.997351 4.938180 4.996108 4.060386 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324181 3.653382 4.731827 5.436310 5.219639 47 H 4.007285 4.726375 5.636928 5.956815 5.402239 48 H 2.666387 3.192215 3.926270 4.231992 3.842703 31 32 33 34 35 31 C 0.000000 32 H 6.470718 0.000000 33 H 3.117098 4.163235 0.000000 34 H 4.434914 5.042222 4.992241 0.000000 35 H 2.835496 7.123682 4.774905 3.474303 0.000000 36 H 7.861105 8.762327 8.544101 5.215457 5.207898 37 H 9.150530 8.406395 9.278480 5.631175 6.818200 38 H 11.044689 9.158223 10.911223 7.021990 8.942650 39 H 9.440828 7.425739 9.519095 5.018927 8.084033 40 H 7.126593 6.496674 7.598528 2.751788 5.630509 41 H 3.369662 5.280073 4.272404 3.172680 4.523887 42 H 3.390750 7.977539 4.877960 6.933499 6.066763 43 H 2.136516 7.994238 4.119920 6.556854 4.579256 44 H 2.813414 5.156330 2.673270 3.645021 2.556165 45 H 4.109554 4.603392 3.784969 2.558648 3.023070 46 H 4.246818 7.427318 6.271315 2.645511 3.063039 47 H 4.425964 8.601979 6.839897 3.873591 2.512080 48 H 3.062078 7.887300 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323677 5.425290 42 H 11.096167 12.249443 13.921826 11.567020 9.485176 43 H 9.734942 11.177529 13.144238 11.543290 9.235502 44 H 6.030372 7.107142 9.061155 8.306132 6.113398 45 H 4.832730 5.528896 7.345079 6.678420 4.606681 46 H 5.806958 6.876195 8.453103 6.377286 4.041494 47 H 5.372179 6.964975 8.864996 7.545904 5.158565 48 H 6.702979 8.111888 9.923967 8.087159 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482623 5.996541 4.538942 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494497 6.390395 6.054168 4.766650 4.410677 47 H 4.896081 6.869823 5.981174 4.904676 4.824805 48 H 3.557386 5.128038 4.538487 4.413756 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293249 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609895735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000007 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000745 0.000000320 2 9 0.000000328 0.000001123 0.000000668 3 9 -0.000000474 0.000000308 -0.000000144 4 8 -0.000000180 -0.000000031 -0.000000135 5 7 0.000000747 -0.000000014 0.000000228 6 7 0.000000837 -0.000000694 0.000000261 7 7 0.000000919 -0.000000528 0.000000292 8 7 -0.000000132 0.000000040 -0.000000012 9 7 -0.000000315 -0.000002130 -0.000001083 10 6 0.000001015 -0.000000844 0.000000229 11 6 0.000000923 -0.000000091 0.000000450 12 6 0.000000472 0.000000155 0.000000350 13 6 0.000000079 0.000000322 0.000000146 14 6 -0.000000197 0.000000643 0.000000196 15 6 -0.000000678 0.000000839 -0.000000005 16 6 -0.000000303 0.000000566 0.000000010 17 6 0.000000035 0.000000311 0.000000050 18 6 -0.000000104 -0.000000115 0.000000108 19 6 -0.000000582 -0.000001599 -0.000001191 20 6 -0.000000207 -0.000000454 -0.000000338 21 6 0.000000002 -0.000000632 -0.000000379 22 6 -0.000000015 -0.000001068 -0.000000532 23 6 -0.000000247 -0.000001340 -0.000000688 24 6 -0.000000468 -0.000001164 -0.000000725 25 6 -0.000000442 -0.000000739 -0.000000505 26 6 0.000000029 0.000000519 0.000000182 27 6 -0.000000273 0.000000342 0.000000030 28 6 -0.000000287 0.000000499 0.000000123 29 6 -0.000000098 0.000000890 0.000000298 30 6 0.000000037 0.000001120 0.000000542 31 6 0.000000109 0.000000893 0.000000528 32 1 0.000001080 -0.000001180 0.000000079 33 1 0.000000997 0.000000149 0.000000703 34 1 -0.000000167 -0.000000152 -0.000000160 35 1 -0.000000029 0.000000955 0.000000421 36 1 0.000000035 0.000000306 0.000000166 37 1 0.000000155 -0.000000432 -0.000000108 38 1 0.000000043 -0.000001154 -0.000000517 39 1 -0.000000647 -0.000001351 -0.000000964 40 1 -0.000000524 -0.000000626 -0.000000589 41 1 -0.000000374 0.000000037 -0.000000196 42 1 -0.000000179 0.000001036 0.000000350 43 1 0.000000181 0.000001409 0.000000731 44 1 0.000000668 0.000000455 0.000000614 45 1 0.000000556 0.000000078 0.000000365 46 1 -0.000000823 0.000000541 -0.000000228 47 1 -0.000000819 0.000001056 0.000000006 48 1 -0.000000718 0.000001001 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000033 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= 1.50D-11 DEPred=-1.03D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.14025242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82018 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91944 0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 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D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.541360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979597 6.699423 2 9 0 -1.992926 10.817317 2.790002 3 9 0 2.391719 9.344665 -0.041142 4 8 0 1.083764 8.428161 4.480959 5 7 0 1.110816 11.214835 5.090537 6 7 0 2.125987 10.941469 5.938224 7 7 0 2.680505 12.652110 4.565139 8 7 0 -0.489388 7.380084 6.492349 9 7 0 3.766340 4.199565 11.972104 10 6 0 3.039770 11.828153 5.583318 11 6 0 1.458923 12.232376 4.281682 12 6 0 -0.109652 10.439073 5.114309 13 6 0 -0.053141 9.196323 4.182762 14 6 0 -1.352562 8.344645 4.379813 15 6 0 -1.369932 7.119549 3.456021 16 6 0 -1.475390 7.895770 5.810365 17 6 0 -2.183659 7.277678 8.054403 18 6 0 -0.864066 7.030346 7.772208 19 6 0 2.981159 4.681611 11.262029 20 6 0 0.123593 6.433524 8.681911 21 6 0 -0.110606 6.362702 10.063657 22 6 0 0.820008 5.786811 10.912810 23 6 0 2.016298 5.273473 10.389820 24 6 0 2.265866 5.345469 9.012167 25 6 0 1.325426 5.920769 8.171876 26 6 0 0.072056 9.645870 2.730914 27 6 0 1.188583 9.284523 1.974889 28 6 0 1.303366 9.709072 0.659851 29 6 0 0.339650 10.492826 0.044275 30 6 0 -0.778888 10.860408 0.785720 31 6 0 -0.891558 10.436089 2.100027 32 1 0 3.997570 11.885207 6.083295 33 1 0 0.800397 12.633051 3.523737 34 1 0 0.898004 7.980127 5.330226 35 1 0 -2.210838 8.979666 4.144132 36 1 0 -2.733853 7.070058 8.960984 37 1 0 -1.020691 6.776060 10.485697 38 1 0 0.630817 5.739509 11.979774 39 1 0 3.190792 4.948428 8.607670 40 1 0 1.513902 5.969613 7.105311 41 1 0 1.961100 8.671642 2.422042 42 1 0 0.462833 10.805717 -0.986425 43 1 0 -1.565312 11.471711 0.356972 44 1 0 -0.941790 11.087782 4.836465 45 1 0 -0.251478 10.115231 6.146730 46 1 0 -0.490350 6.497009 3.635660 47 1 0 -2.265416 6.519782 3.637632 48 1 0 -1.371620 7.427557 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638884 4.246577 4.795844 0.000000 5 N 5.447159 3.883773 5.610024 2.852695 0.000000 6 N 5.939297 5.185765 6.194612 3.086514 1.350509 7 N 7.633138 5.325273 5.678064 4.516460 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385321 9 N 9.349189 12.699401 13.140765 9.010799 10.179479 10 C 7.219434 5.844008 6.182413 4.074445 2.083232 11 C 6.595986 4.017806 5.281646 3.827859 1.345665 12 C 4.088694 3.015327 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848551 15 C 3.715527 3.808568 5.597438 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346600 9.525983 4.976863 5.927839 18 C 2.543212 6.359075 8.775228 4.071884 5.348033 19 C 8.188817 11.582903 12.241453 7.976193 9.179788 20 C 3.982842 7.642766 9.471578 4.748526 6.060818 21 C 4.699232 8.734574 10.828698 6.071174 7.054572 22 C 6.073791 9.959849 11.624012 6.958089 7.965355 23 C 6.764639 10.225718 11.203593 6.762862 8.012620 24 C 6.297182 9.316317 9.898071 5.606443 7.152816 25 C 4.981851 7.997012 8.961791 4.468589 6.129261 26 C 5.268037 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595436 4.078148 1.344878 4.036066 4.683522 29 C 7.844187 3.617350 2.352990 4.949820 5.155653 30 C 6.931969 2.343692 3.610253 4.800009 4.714663 31 C 5.611594 1.354404 4.068872 3.688157 3.682267 32 H 8.007347 6.918975 6.822158 4.796761 3.125431 33 H 6.776542 3.411438 5.104326 4.321767 2.136015 34 H 4.098937 4.781198 5.739751 0.978006 3.250549 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257543 10.605829 6.040635 6.851351 37 H 4.423416 8.746468 11.360308 6.573815 7.304368 38 H 6.770046 10.822202 12.672819 7.979113 8.813125 39 H 7.122442 9.755000 9.734852 5.794640 7.480934 40 H 4.926431 7.376988 7.951938 3.621698 5.633307 41 H 6.560960 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125090 43 H 7.374418 2.555528 4.510091 5.769582 5.443738 44 H 4.150516 2.316473 6.159691 3.361969 2.072170 45 H 3.497465 3.846191 6.772741 2.721005 2.044632 46 H 4.208447 4.651659 5.471228 2.630915 5.190210 47 H 3.463485 4.388796 6.572841 3.945899 5.962667 48 H 4.611362 3.467377 4.882059 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446442 0.000000 9 N 9.195202 11.291044 7.632473 0.000000 10 C 1.321805 1.358184 5.750357 9.976966 0.000000 11 C 2.203530 1.322417 5.676944 11.357500 2.087278 12 C 2.435019 3.603345 3.376478 10.049085 3.473956 13 C 3.297845 4.422838 2.970391 10.011487 4.295834 14 C 4.612206 5.903747 2.477551 10.051256 5.733745 15 C 5.743679 6.945892 3.172148 10.364905 6.792777 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039423 8.044848 2.306741 7.760519 7.355087 18 C 5.253646 7.379261 1.378673 6.862442 6.561259 19 C 8.261964 10.414777 6.486625 1.163221 9.128213 20 C 5.644375 7.883934 2.462906 5.393102 6.870764 21 C 6.556421 8.807988 3.732665 4.832395 7.737536 22 C 7.281661 9.533452 4.877860 3.510317 8.356354 23 C 7.207975 9.424031 5.089848 2.592210 8.192301 24 C 6.386228 8.563585 4.252125 3.510804 7.374356 25 C 5.553155 7.756013 2.871230 4.833460 6.673590 26 C 4.022941 4.382450 4.426895 11.345024 4.658959 27 C 4.396842 4.502873 5.181690 11.508516 4.787244 28 C 5.482402 5.080282 6.531170 12.821388 5.634371 29 C 6.175024 5.529948 7.207921 13.914757 6.305137 30 C 5.915502 5.427854 6.690447 13.789892 6.207707 31 C 4.908436 4.873106 5.365947 12.571720 5.433829 32 H 2.101074 2.151185 6.371518 9.685073 1.081949 33 H 3.232397 2.149346 6.170078 12.300220 3.147146 34 H 3.262997 5.058665 1.906682 8.162999 4.411181 35 H 5.086796 6.131014 3.322073 10.947747 6.144430 36 H 6.909627 8.932974 3.350806 7.717453 8.208704 37 H 6.923274 9.125777 4.073568 5.635903 8.126765 38 H 8.111489 10.342248 5.835939 3.493278 9.153650 39 H 6.646524 8.714881 4.891958 3.494491 7.516657 40 H 5.143549 7.243563 2.525534 5.647320 6.242374 41 H 4.188417 4.577612 4.923455 10.698694 4.595732 42 H 7.122870 6.256764 8.280926 14.915692 7.130743 43 H 6.712468 6.093355 7.452642 14.704486 6.974850 44 H 3.262903 3.954967 4.085785 10.978678 4.118102 45 H 2.525566 4.187328 2.767142 9.223500 3.752846 46 H 5.648030 6.985951 2.990066 9.638151 6.684027 47 H 6.642926 7.932708 3.470419 10.546512 7.753032 48 H 6.086537 6.954891 4.179176 11.326859 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214628 4.789580 4.817666 3.915578 4.672501 18 C 6.681404 4.387822 4.270032 3.670743 4.346645 19 C 10.395023 8.971953 8.927800 8.919858 9.263330 20 C 7.400798 5.369041 5.282673 4.933505 5.478245 21 C 8.387355 6.411930 6.528218 6.146271 6.769015 22 C 9.269594 7.492024 7.594781 7.344565 7.885159 23 C 9.276116 7.683364 7.628819 7.543308 7.934236 24 C 8.393934 6.839677 6.597729 6.598999 6.872929 25 C 7.415377 5.641208 5.342539 5.237036 5.562492 26 C 3.319382 2.518484 1.525002 2.538029 2.997901 27 C 3.752894 3.588085 2.534632 3.622768 3.664269 28 C 4.416891 4.729875 3.809715 4.770087 4.655182 29 C 4.715340 5.090188 4.354571 5.125929 5.093298 30 C 4.371709 4.400237 3.851725 4.424440 4.633991 31 C 3.675735 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460887 5.220190 6.637872 7.643569 33 H 1.081054 2.858610 3.601936 4.874271 5.925674 34 H 4.415393 2.666159 1.923663 2.470062 3.065415 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131713 5.747486 5.876957 4.951734 5.671626 37 H 8.626103 6.565017 6.820616 6.312877 7.046722 38 H 10.104637 8.352772 8.556328 8.275261 8.863513 39 H 8.646932 7.296826 6.938841 7.074682 7.214807 40 H 6.870087 5.155200 4.626939 4.613646 4.791259 41 H 4.048366 3.828854 2.726278 3.862661 3.817575 42 H 5.548018 6.138495 5.438463 6.176491 6.056583 43 H 5.012780 5.081097 4.701141 5.099711 5.346363 44 H 2.716856 1.091089 2.189667 2.811061 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091916 4.227434 2.788685 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452392 2.425339 25 C 4.161962 3.764130 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756034 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529386 7.903098 11.853124 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546380 30 C 5.875479 8.224542 7.967913 12.730615 9.097341 31 C 4.534389 6.862920 6.616152 11.491485 7.769958 32 H 6.778155 7.957524 7.075140 8.929959 7.175051 33 H 5.731466 7.623093 7.225665 11.307621 8.093143 34 H 2.422942 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828998 2.741406 2.729875 4.583036 2.163414 38 H 6.866380 5.069100 4.648069 2.675522 3.408054 39 H 6.187486 5.883556 4.634031 2.675960 3.408626 40 H 3.784551 4.035315 2.687868 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752243 6.897214 42 H 7.643354 10.059202 9.629524 13.923766 10.616397 43 H 6.521881 8.787645 8.671977 13.627037 9.876251 44 H 3.379667 5.139480 5.008733 9.885162 6.130629 45 H 2.556776 3.927371 3.540332 8.132678 4.485843 46 H 2.766980 4.796043 4.187498 8.573713 5.083857 47 H 2.690401 4.482071 4.395359 9.435935 5.582075 48 H 3.436364 5.706830 5.403155 10.241449 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036273 9.077180 9.030879 7.922146 6.712033 27 C 8.697879 9.605013 9.358669 8.136336 7.052391 28 C 10.081125 10.988218 10.717047 9.472520 8.413219 29 C 10.846598 11.853371 11.708249 10.518018 9.377279 30 C 10.332284 11.439223 11.457122 10.361444 9.131455 31 C 8.978962 10.109915 10.189646 9.146662 7.884826 32 H 7.951003 8.403068 8.135516 7.371924 6.861272 33 H 9.105919 10.073222 10.138288 9.240093 8.181417 34 H 5.102816 5.998497 5.846028 4.729605 3.535339 35 H 6.804429 8.074364 8.403163 7.546259 6.171283 36 H 2.932178 4.252797 5.275720 5.289047 4.292005 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247269 9.039773 8.662337 7.388238 6.405621 42 H 11.923654 12.919319 12.745114 11.534171 10.415434 43 H 11.065165 12.224302 12.324939 11.274803 10.012095 44 H 7.095124 8.253859 8.567159 7.791001 6.554636 45 H 5.426199 6.526777 6.825630 6.107240 4.917454 46 H 6.440605 7.428212 7.307462 6.150578 4.919995 47 H 6.779505 7.936329 8.091873 7.127213 5.814838 48 H 7.831911 8.934952 8.934955 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626967 5.615422 6.434909 7.196449 7.206182 33 H 3.175263 3.709751 4.123648 4.110901 3.623967 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340657 9.143693 10.514326 11.166386 10.527579 38 H 10.055510 10.629014 12.014592 12.850485 12.390227 39 H 8.144246 8.173392 9.454836 10.592502 10.577938 40 H 5.893143 6.116836 7.454652 8.467382 8.313483 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324183 3.653383 4.731829 5.436313 5.219642 47 H 4.007286 4.726374 5.636928 5.956816 5.402241 48 H 2.666388 3.192213 3.926269 4.231993 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470699 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042229 4.992257 0.000000 35 H 2.835495 7.123683 4.774898 3.474305 0.000000 36 H 7.861103 8.762352 8.544090 5.215459 5.207899 37 H 9.150515 8.406394 9.278447 5.631167 6.818194 38 H 11.044677 9.158226 10.911198 7.021983 8.942645 39 H 9.440837 7.425783 9.519127 5.018935 8.084036 40 H 7.126605 6.496721 7.598563 2.751804 5.630513 41 H 3.369662 5.280055 4.272437 3.172680 4.523885 42 H 3.390750 7.977506 4.877977 6.933499 6.066761 43 H 2.136516 7.994211 4.119914 6.556854 4.579255 44 H 2.813418 5.156331 2.673262 3.645018 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023077 46 H 4.246820 7.427316 6.271329 2.645509 3.063039 47 H 4.425965 8.601980 6.839900 3.873591 2.512081 48 H 3.062081 7.887291 5.749828 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312165 0.000000 38 H 4.712161 2.456458 0.000000 39 H 6.302980 4.960223 4.307014 0.000000 40 H 4.764234 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803797 10.085500 7.323691 5.425307 42 H 11.096166 12.249431 13.921818 11.567033 9.485190 43 H 9.734940 11.177514 13.144225 11.543299 9.235514 44 H 6.030360 7.107108 9.061124 8.306135 6.113406 45 H 4.832731 5.528867 7.345052 6.678420 4.606690 46 H 5.806959 6.876201 8.453110 6.377287 4.041491 47 H 5.372180 6.964985 8.865006 7.545902 5.158559 48 H 6.702980 8.111890 9.923971 8.087161 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538947 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494496 6.390398 6.054172 4.766647 4.410676 47 H 4.896080 6.869824 5.981177 4.904672 4.824808 48 H 3.557383 5.128040 4.538491 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609896749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2972 2795. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000772 0.000000326 2 9 0.000000325 0.000001113 0.000000693 3 9 -0.000000479 0.000000313 -0.000000131 4 8 -0.000000155 -0.000000085 -0.000000065 5 7 0.000000784 -0.000000225 0.000000409 6 7 0.000000670 -0.000000521 0.000000078 7 7 0.000001203 -0.000000481 0.000000362 8 7 -0.000000221 0.000000083 -0.000000104 9 7 -0.000000410 -0.000002081 -0.000001172 10 6 0.000000974 -0.000000842 0.000000242 11 6 0.000000858 -0.000000218 0.000000488 12 6 0.000000525 0.000000225 0.000000406 13 6 -0.000000024 0.000000315 0.000000161 14 6 -0.000000165 0.000000707 0.000000192 15 6 -0.000000682 0.000000815 -0.000000026 16 6 -0.000000103 0.000000418 0.000000216 17 6 -0.000000047 0.000000285 0.000000196 18 6 -0.000000105 0.000000013 -0.000000236 19 6 -0.000000389 -0.000001708 -0.000000996 20 6 -0.000000189 -0.000000472 -0.000000361 21 6 -0.000000023 -0.000000651 -0.000000202 22 6 -0.000000093 -0.000001046 -0.000000515 23 6 -0.000000252 -0.000001334 -0.000000768 24 6 -0.000000456 -0.000001151 -0.000000737 25 6 -0.000000369 -0.000000736 -0.000000586 26 6 -0.000000049 0.000000524 0.000000217 27 6 -0.000000253 0.000000333 0.000000037 28 6 -0.000000272 0.000000517 0.000000034 29 6 -0.000000152 0.000000892 0.000000328 30 6 0.000000066 0.000001093 0.000000541 31 6 0.000000139 0.000000907 0.000000481 32 1 0.000001062 -0.000001153 0.000000084 33 1 0.000000934 0.000000209 0.000000576 34 1 -0.000000174 -0.000000115 -0.000000192 35 1 -0.000000040 0.000000957 0.000000403 36 1 0.000000004 0.000000320 0.000000168 37 1 0.000000135 -0.000000447 -0.000000110 38 1 0.000000032 -0.000001171 -0.000000510 39 1 -0.000000635 -0.000001344 -0.000000977 40 1 -0.000000524 -0.000000614 -0.000000570 41 1 -0.000000345 0.000000030 -0.000000187 42 1 -0.000000182 0.000001032 0.000000363 43 1 0.000000196 0.000001395 0.000000734 44 1 0.000000681 0.000000490 0.000000594 45 1 0.000000554 0.000000030 0.000000301 46 1 -0.000000834 0.000000544 -0.000000227 47 1 -0.000000819 0.000001063 0.000000009 48 1 -0.000000718 0.000000995 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000023 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 3.82D-11 DEPred=-4.54D-12 R=-8.41D+00 Trust test=-8.41D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.31248493D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000014 0.000004 NO Predicted change in Energy=-4.516806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979603 6.699427 2 9 0 -1.992929 10.817315 2.789998 3 9 0 2.391716 9.344658 -0.041144 4 8 0 1.083762 8.428167 4.480961 5 7 0 1.110817 11.214836 5.090537 6 7 0 2.125976 10.941476 5.938242 7 7 0 2.680522 12.652094 4.565140 8 7 0 -0.489387 7.380090 6.492351 9 7 0 3.766343 4.199560 11.972099 10 6 0 3.039769 11.828150 5.583336 11 6 0 1.458942 12.232363 4.281673 12 6 0 -0.109654 10.439080 5.114305 13 6 0 -0.053143 9.196327 4.182762 14 6 0 -1.352564 8.344650 4.379815 15 6 0 -1.369935 7.119552 3.456025 16 6 0 -1.475390 7.895776 5.810368 17 6 0 -2.183658 7.277683 8.054406 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981162 4.681608 11.262025 20 6 0 0.123594 6.433526 8.681911 21 6 0 -0.110612 6.362683 10.063655 22 6 0 0.820002 5.786790 10.912807 23 6 0 2.016301 5.273472 10.389817 24 6 0 2.265877 5.345489 9.012167 25 6 0 1.325436 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284522 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339645 10.492818 0.044270 30 6 0 -0.778892 10.860402 0.785715 31 6 0 -0.891561 10.436086 2.100023 32 1 0 3.997562 11.885206 6.083325 33 1 0 0.800428 12.633031 3.523713 34 1 0 0.898002 7.980135 5.330228 35 1 0 -2.210840 8.979670 4.144135 36 1 0 -2.733852 7.070064 8.960988 37 1 0 -1.020705 6.776025 10.485695 38 1 0 0.630804 5.739472 11.979769 39 1 0 3.190809 4.948463 8.607670 40 1 0 1.513918 5.969649 7.105314 41 1 0 1.961098 8.671643 2.422042 42 1 0 0.462828 10.805707 -0.986430 43 1 0 -1.565317 11.471703 0.356965 44 1 0 -0.941789 11.087792 4.836455 45 1 0 -0.251487 10.115241 6.146726 46 1 0 -0.490353 6.497013 3.635664 47 1 0 -2.265419 6.519786 3.637638 48 1 0 -1.371625 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883780 5.610028 2.852689 0.000000 6 N 5.939285 5.185773 6.194635 3.086519 1.350509 7 N 7.633138 5.325288 5.678063 4.516446 2.192197 8 N 2.556046 5.270918 7.405865 2.760245 4.385318 9 N 9.349189 12.699405 13.140762 9.010799 10.179479 10 C 7.219424 5.844020 6.182432 4.074442 2.083232 11 C 6.595990 4.017819 5.281633 3.827843 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848550 15 C 3.715526 3.808565 5.597437 2.963714 5.059359 16 C 1.737195 4.233896 7.161980 2.932579 4.268815 17 C 1.714619 6.346603 9.525983 4.976862 5.927837 18 C 2.543212 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582907 12.241450 7.976193 9.179788 20 C 3.982842 7.642770 9.471576 4.748526 6.060817 21 C 4.699232 8.734584 10.828702 6.071180 7.054586 22 C 6.073791 9.959859 11.624015 6.958094 7.965367 23 C 6.764639 10.225721 11.203590 6.762863 8.012619 24 C 6.297183 9.316314 9.898062 5.606437 7.152802 25 C 4.981852 7.997008 8.961782 4.468581 6.129245 26 C 5.268037 2.374853 3.627100 2.359879 3.018032 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595436 4.078148 1.344878 4.036066 4.683527 29 C 7.844188 3.617350 2.352990 4.949820 5.155660 30 C 6.931970 2.343692 3.610253 4.800010 4.714671 31 C 5.611595 1.354404 4.068872 3.688157 3.682274 32 H 8.007333 6.918987 6.822188 4.796761 3.125431 33 H 6.776554 3.411453 5.104292 4.321745 2.136015 34 H 4.098934 4.781197 5.739751 0.978006 3.250543 35 H 2.845900 2.293057 6.231636 3.357381 4.114007 36 H 2.448586 7.257546 10.605828 6.040634 6.851350 37 H 4.423416 8.746485 11.360318 6.573826 7.304393 38 H 6.770045 10.822216 12.672825 7.979121 8.813145 39 H 7.122443 9.754993 9.734838 5.794628 7.480910 40 H 4.926433 7.376978 7.951922 3.621681 5.633276 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877647 4.504696 2.597853 5.994216 6.125097 43 H 7.374420 2.555528 4.510091 5.769582 5.443747 44 H 4.150526 2.316472 6.159686 3.361969 2.072170 45 H 3.497461 3.846187 6.772743 2.721007 2.044631 46 H 4.208446 4.651656 5.471226 2.630917 5.190208 47 H 3.463484 4.388793 6.572841 3.945900 5.962666 48 H 4.611361 3.467372 4.882060 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453160 6.446433 0.000000 9 N 9.195198 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750347 9.976953 0.000000 11 C 2.203530 1.322417 5.676939 11.357494 2.087278 12 C 2.435018 3.603345 3.376482 10.049094 3.473956 13 C 3.297850 4.422835 2.970392 10.011489 4.295836 14 C 4.612205 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945888 3.172147 10.364903 6.792778 16 C 4.718312 6.437760 1.305080 8.894082 5.991808 17 C 6.039410 8.044844 2.306741 7.760519 7.355075 18 C 5.253635 7.379254 1.378673 6.862442 6.561247 19 C 8.261958 10.414764 6.486625 1.163221 9.128199 20 C 5.644366 7.883925 2.462906 5.393102 6.870751 21 C 6.556425 8.807996 3.732667 4.832395 7.737538 22 C 7.281665 9.533457 4.877862 3.510317 8.356354 23 C 7.207969 9.424018 5.089848 2.592209 8.192287 24 C 6.386209 8.563555 4.252124 3.510804 7.374327 25 C 5.553133 7.755983 2.871228 4.833460 6.673559 26 C 4.022954 4.382453 4.426895 11.345026 4.658970 27 C 4.396861 4.502871 5.181689 11.508515 4.787258 28 C 5.482424 5.080285 6.531169 12.821386 5.634390 29 C 6.175045 5.529959 7.207921 13.914757 6.305159 30 C 5.915519 5.427869 6.690447 13.789893 6.207727 31 C 4.908449 4.873118 5.365948 12.571722 5.433844 32 H 2.101074 2.151185 6.371506 9.685053 1.081949 33 H 3.232396 2.149346 6.170075 12.300216 3.147146 34 H 3.262996 5.058651 1.906681 8.163000 4.411174 35 H 5.086794 6.131017 3.322074 10.947748 6.144431 36 H 6.909612 8.932971 3.350806 7.717455 8.208691 37 H 6.923287 9.125800 4.073572 5.635903 8.126779 38 H 8.111500 10.342263 5.835941 3.493278 9.153659 39 H 6.646497 8.714837 4.891956 3.494492 7.516616 40 H 5.143514 7.243516 2.525530 5.647320 6.242329 41 H 4.188435 4.577602 4.923454 10.698692 4.595742 42 H 7.122891 6.256777 8.280926 14.915692 7.130767 43 H 6.712483 6.093375 7.452643 14.704489 6.974870 44 H 3.262901 3.954970 4.085794 10.978691 4.118101 45 H 2.525561 4.187328 2.767148 9.223514 3.752843 46 H 5.648035 6.985944 2.990065 9.638148 6.684027 47 H 6.642927 7.932705 3.470418 10.546508 7.753031 48 H 6.086544 6.954891 4.179176 11.326857 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393184 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789584 4.817667 3.915578 4.672499 18 C 6.681403 4.387827 4.270033 3.670743 4.346643 19 C 10.395017 8.971961 8.927803 8.919858 9.263328 20 C 7.400795 5.369049 5.282675 4.933505 5.478243 21 C 8.387369 6.411948 6.528227 6.146273 6.769012 22 C 9.269606 7.492041 7.594789 7.344567 7.885155 23 C 9.276111 7.683373 7.628822 7.543309 7.934234 24 C 8.393913 6.839675 6.597725 6.598998 6.872929 25 C 7.415354 5.641204 5.342534 5.237033 5.562492 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752882 3.588085 2.534632 3.622768 3.664268 28 C 4.416882 4.729875 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093296 30 C 4.371716 4.400237 3.851725 4.424440 4.633989 31 C 3.675741 3.114046 2.564712 3.127951 3.614828 32 H 3.132262 4.460886 5.220194 6.637871 7.643572 33 H 1.081054 2.858611 3.601925 4.874269 5.925665 34 H 4.415379 2.666159 1.923663 2.470061 3.065416 35 H 4.905734 2.736072 2.168891 1.093359 2.154217 36 H 8.131718 5.747491 5.876958 4.951734 5.671625 37 H 8.626132 6.565045 6.820631 6.312882 7.046717 38 H 10.104659 8.352795 8.556340 8.275264 8.863508 39 H 8.646897 7.296817 6.938832 7.074679 7.214808 40 H 6.870048 5.155184 4.626926 4.613642 4.791262 41 H 4.048348 3.828854 2.726278 3.862661 3.817576 42 H 5.548018 6.138495 5.438463 6.176491 6.056581 43 H 5.012791 5.081097 4.701141 5.099710 5.346360 44 H 2.716861 1.091089 2.189668 2.811065 4.223248 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091907 4.227435 2.788686 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534390 6.862922 6.616154 11.491487 7.769960 32 H 6.778145 7.957506 7.075123 8.929940 7.175032 33 H 5.731468 7.623103 7.225669 11.307617 8.093144 34 H 2.422940 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059203 9.629524 13.923766 10.616396 43 H 6.521882 8.787647 8.671979 13.627039 9.876253 44 H 3.379675 5.139492 5.008745 9.885175 6.130642 45 H 2.556775 3.927374 3.540339 8.132692 4.485853 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482068 4.395356 9.435931 5.582071 48 H 3.436364 5.706829 5.403154 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036281 9.077187 9.030880 7.922141 6.712027 27 C 8.697885 9.605017 9.358668 8.136329 7.052383 28 C 10.081131 10.988223 10.717046 9.472512 8.413211 29 C 10.846605 11.853376 11.708249 10.518011 9.377272 30 C 10.332292 11.439230 11.457123 10.361439 9.131449 31 C 8.978971 10.109923 10.189648 9.146657 7.884820 32 H 7.950999 8.403062 8.135496 7.371889 6.861237 33 H 9.105938 10.073237 10.138286 9.240073 8.181397 34 H 5.102821 5.998502 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252795 5.275722 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923661 12.919324 12.745113 11.534163 10.415426 43 H 11.065175 12.224311 12.324941 11.274798 10.012090 44 H 7.095148 8.253882 8.567172 7.791004 6.554637 45 H 5.426221 6.526799 6.825644 6.107243 4.917453 46 H 6.440600 7.428207 7.307459 6.150578 4.919996 47 H 6.779497 7.936321 8.091869 7.127214 5.814840 48 H 7.831908 8.934949 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626982 5.615442 6.434936 7.196478 7.206207 33 H 3.175247 3.709722 4.123619 4.110882 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044085 5.002189 5.059989 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143704 10.514337 11.166399 10.527593 38 H 10.055521 10.629023 12.014600 12.850494 12.390239 39 H 8.144235 8.173379 9.454823 10.592490 10.577927 40 H 5.893129 6.116821 7.454637 8.467368 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745965 3.997352 4.938181 4.996109 4.060386 45 H 3.463058 4.490893 5.717374 6.142635 5.438185 46 H 3.324181 3.653382 4.731827 5.436310 5.219639 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666387 3.192214 3.926269 4.231991 3.842703 31 32 33 34 35 31 C 0.000000 32 H 6.470716 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042223 4.992241 0.000000 35 H 2.835496 7.123683 4.774904 3.474303 0.000000 36 H 7.861105 8.762332 8.544103 5.215458 5.207898 37 H 9.150531 8.406402 9.278483 5.631177 6.818200 38 H 11.044689 9.158228 10.911224 7.021990 8.942649 39 H 9.440828 7.425737 9.519093 5.018927 8.084033 40 H 7.126593 6.496673 7.598526 2.751788 5.630509 41 H 3.369662 5.280073 4.272404 3.172681 4.523886 42 H 3.390750 7.977538 4.877959 6.933499 6.066763 43 H 2.136516 7.994236 4.119918 6.556854 4.579256 44 H 2.813414 5.156330 2.673271 3.645021 2.556164 45 H 4.109554 4.603392 3.784969 2.558647 3.023070 46 H 4.246818 7.427318 6.271314 2.645511 3.063039 47 H 4.425964 8.601980 6.839896 3.873592 2.512081 48 H 3.062079 7.887300 5.749817 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323677 5.425290 42 H 11.096166 12.249443 13.921827 11.567020 9.485176 43 H 9.734942 11.177529 13.144238 11.543289 9.235502 44 H 6.030373 7.107142 9.061154 8.306130 6.113395 45 H 4.832733 5.528898 7.345079 6.678417 4.606678 46 H 5.806957 6.876195 8.453103 6.377288 4.041496 47 H 5.372177 6.964974 8.864995 7.545906 5.158568 48 H 6.702978 8.111887 9.923967 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996542 4.538943 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494496 6.390395 6.054169 4.766650 4.410677 47 H 4.896081 6.869822 5.981174 4.904676 4.824805 48 H 3.557386 5.128038 4.538487 4.413756 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609958450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000018 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3054 2486. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000033 0.000000725 0.000000379 2 9 0.000000302 0.000001131 0.000000681 3 9 -0.000000494 0.000000315 -0.000000127 4 8 -0.000000135 -0.000000036 -0.000000173 5 7 0.000000591 -0.000000125 0.000000247 6 7 0.000000942 -0.000000715 0.000000310 7 7 0.000000945 -0.000000645 0.000000453 8 7 -0.000000106 0.000000033 -0.000000080 9 7 -0.000000405 -0.000002076 -0.000001160 10 6 0.000000992 -0.000000696 0.000000066 11 6 0.000001101 0.000000021 0.000000451 12 6 0.000000457 0.000000111 0.000000329 13 6 0.000000081 0.000000343 0.000000173 14 6 -0.000000210 0.000000633 0.000000192 15 6 -0.000000659 0.000000836 0.000000008 16 6 -0.000000258 0.000000542 0.000000029 17 6 -0.000000010 0.000000325 0.000000045 18 6 -0.000000220 -0.000000076 0.000000115 19 6 -0.000000313 -0.000001765 -0.000000957 20 6 -0.000000184 -0.000000469 -0.000000288 21 6 -0.000000038 -0.000000606 -0.000000382 22 6 -0.000000095 -0.000001028 -0.000000520 23 6 -0.000000330 -0.000001293 -0.000000730 24 6 -0.000000463 -0.000001156 -0.000000837 25 6 -0.000000436 -0.000000743 -0.000000550 26 6 -0.000000009 0.000000529 0.000000236 27 6 -0.000000194 0.000000318 -0.000000031 28 6 -0.000000303 0.000000520 0.000000088 29 6 -0.000000117 0.000000892 0.000000339 30 6 0.000000088 0.000001098 0.000000508 31 6 0.000000072 0.000000945 0.000000457 32 1 0.000001033 -0.000001200 0.000000060 33 1 0.000000932 0.000000167 0.000000659 34 1 -0.000000181 -0.000000171 -0.000000124 35 1 -0.000000044 0.000000964 0.000000414 36 1 0.000000077 0.000000314 0.000000133 37 1 0.000000173 -0.000000421 -0.000000117 38 1 0.000000057 -0.000001151 -0.000000485 39 1 -0.000000625 -0.000001375 -0.000000963 40 1 -0.000000536 -0.000000628 -0.000000593 41 1 -0.000000360 0.000000025 -0.000000184 42 1 -0.000000179 0.000001028 0.000000369 43 1 0.000000188 0.000001400 0.000000744 44 1 0.000000652 0.000000469 0.000000587 45 1 0.000000556 0.000000073 0.000000401 46 1 -0.000000822 0.000000541 -0.000000227 47 1 -0.000000826 0.000001059 0.000000010 48 1 -0.000000719 0.000001014 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000038 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.73D-11 DEPred=-4.52D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.86658044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 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0.01328 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000027 0.000004 NO Predicted change in Energy=-1.440487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979597 6.699422 2 9 0 -1.992925 10.817314 2.790003 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428159 4.480959 5 7 0 1.110812 11.214836 5.090538 6 7 0 2.125990 10.941468 5.938217 7 7 0 2.680491 12.652123 4.565143 8 7 0 -0.489387 7.380080 6.492347 9 7 0 3.766337 4.199560 11.972104 10 6 0 3.039766 11.828160 5.583312 11 6 0 1.458909 12.232386 4.281690 12 6 0 -0.109652 10.439069 5.114311 13 6 0 -0.053139 9.196320 4.182762 14 6 0 -1.352560 8.344641 4.379811 15 6 0 -1.369927 7.119545 3.456019 16 6 0 -1.475389 7.895766 5.810363 17 6 0 -2.183658 7.277679 8.054402 18 6 0 -0.864065 7.030345 7.772207 19 6 0 2.981157 4.681607 11.262029 20 6 0 0.123593 6.433523 8.681910 21 6 0 -0.110596 6.362722 10.063659 22 6 0 0.820017 5.786830 10.912813 23 6 0 2.016296 5.273470 10.389820 24 6 0 2.265855 5.345445 9.012164 25 6 0 1.325416 5.920746 8.171873 26 6 0 0.072058 9.645870 2.730915 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709076 0.659853 29 6 0 0.339653 10.492830 0.044277 30 6 0 -0.778885 10.860410 0.785722 31 6 0 -0.891556 10.436088 2.100028 32 1 0 3.997569 11.885214 6.083284 33 1 0 0.800377 12.633064 3.523752 34 1 0 0.898006 7.980124 5.330225 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733851 7.070061 8.960985 37 1 0 -1.020673 6.776099 10.485700 38 1 0 0.630834 5.739546 11.979779 39 1 0 3.190772 4.948387 8.607665 40 1 0 1.513883 5.969574 7.105305 41 1 0 1.961104 8.671645 2.422043 42 1 0 0.462837 10.805722 -0.986422 43 1 0 -1.565310 11.471712 0.356973 44 1 0 -0.941794 11.087775 4.836469 45 1 0 -0.251477 10.115225 6.146732 46 1 0 -0.490344 6.497006 3.635659 47 1 0 -2.265411 6.519777 3.637627 48 1 0 -1.371613 7.427554 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447155 3.883770 5.610023 2.852698 0.000000 6 N 5.939298 5.185761 6.194600 3.086511 1.350509 7 N 7.633133 5.325266 5.678068 4.516469 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385323 9 N 9.349189 12.699400 13.140766 9.010799 10.179483 10 C 7.219433 5.844002 6.182404 4.074448 2.083232 11 C 6.595978 4.017800 5.281656 3.827869 1.345665 12 C 4.088688 3.015327 5.833803 2.422631 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715530 3.808569 5.597439 2.963710 5.059360 16 C 1.737196 4.233894 7.161981 2.932580 4.268818 17 C 1.714619 6.346597 9.525984 4.976862 5.927835 18 C 2.543211 6.359073 8.775229 4.071884 5.348032 19 C 8.188816 11.582902 12.241454 7.976193 9.179792 20 C 3.982842 7.642765 9.471578 4.748526 6.060818 21 C 4.699232 8.734565 10.828692 6.071167 7.054558 22 C 6.073791 9.959842 11.624008 6.958083 7.965343 23 C 6.764638 10.225716 11.203594 6.762862 8.012622 24 C 6.297181 9.316322 9.898078 5.606450 7.152834 25 C 4.981850 7.997017 8.961799 4.468597 6.129280 26 C 5.268036 2.374853 3.627100 2.359879 3.018026 27 C 6.424980 3.624343 2.348518 2.650420 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844186 3.617350 2.352990 4.949820 5.155650 30 C 6.931967 2.343692 3.610253 4.800009 4.714659 31 C 5.611592 1.354404 4.068872 3.688158 3.682264 32 H 8.007349 6.918969 6.822144 4.796761 3.125431 33 H 6.776531 3.411432 5.104348 4.321780 2.136015 34 H 4.098937 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293058 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040634 6.851347 37 H 4.423417 8.746454 11.360297 6.573802 7.304340 38 H 6.770047 10.822191 12.672811 7.979103 8.813105 39 H 7.122441 9.755010 9.734865 5.794652 7.480963 40 H 4.926429 7.377000 7.951953 3.621717 5.633341 41 H 6.560960 4.513716 2.589530 2.251253 3.783078 42 H 8.877646 4.504696 2.597852 5.994215 6.125086 43 H 7.374416 2.555528 4.510091 5.769582 5.443734 44 H 4.150506 2.316474 6.159693 3.361969 2.072169 45 H 3.497460 3.846193 6.772740 2.721004 2.044632 46 H 4.208450 4.651660 5.471230 2.630914 5.190211 47 H 3.463490 4.388797 6.572842 3.945898 5.962667 48 H 4.611365 3.467379 4.882060 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446448 0.000000 9 N 9.195209 11.291057 7.632473 0.000000 10 C 1.321805 1.358184 5.750364 9.976979 0.000000 11 C 2.203530 1.322417 5.676948 11.357508 2.087277 12 C 2.435020 3.603345 3.376477 10.049084 3.473956 13 C 3.297842 4.422841 2.970391 10.011486 4.295833 14 C 4.612206 5.903749 2.477550 10.051255 5.733746 15 C 5.743677 6.945895 3.172147 10.364904 6.792777 16 C 4.718323 6.437767 1.305080 8.894081 5.991819 17 C 6.039425 8.044844 2.306741 7.760518 7.355088 18 C 5.253649 7.379263 1.378673 6.862442 6.561264 19 C 8.261970 10.414789 6.486625 1.163221 9.128224 20 C 5.644379 7.883939 2.462906 5.393102 6.870771 21 C 6.556409 8.807975 3.732663 4.832395 7.737526 22 C 7.281652 9.533442 4.877858 3.510317 8.356346 23 C 7.207982 9.424040 5.089848 2.592210 8.192311 24 C 6.386250 8.563613 4.252127 3.510804 7.374385 25 C 5.553178 7.756041 2.871232 4.833460 6.673618 26 C 4.022934 4.382451 4.426895 11.345024 4.658954 27 C 4.396832 4.502877 5.181691 11.508516 4.787237 28 C 5.482391 5.080283 6.531170 12.821388 5.634362 29 C 6.175014 5.529945 7.207921 13.914757 6.305127 30 C 5.915494 5.427849 6.690447 13.789892 6.207698 31 C 4.908429 4.873102 5.365947 12.571720 5.433822 32 H 2.101074 2.151185 6.371526 9.685089 1.081949 33 H 3.232397 2.149346 6.170080 12.300226 3.147145 34 H 3.262998 5.058674 1.906683 8.162999 4.411187 35 H 5.086796 6.131013 3.322073 10.947747 6.144430 36 H 6.909629 8.932969 3.350806 7.717452 8.208705 37 H 6.923250 9.125748 4.073564 5.635904 8.126739 38 H 8.111471 10.342227 5.835937 3.493278 9.153631 39 H 6.646558 8.714926 4.891960 3.494491 7.516701 40 H 5.143588 7.243608 2.525537 5.647321 6.242420 41 H 4.188408 4.577619 4.923456 10.698695 4.595728 42 H 7.122859 6.256761 8.280927 14.915693 7.130732 43 H 6.712460 6.093347 7.452642 14.704486 6.974840 44 H 3.262905 3.954965 4.085781 10.978675 4.118102 45 H 2.525570 4.187327 2.767141 9.223496 3.752848 46 H 5.648027 6.985958 2.990064 9.638149 6.684028 47 H 6.642925 7.932710 3.470418 10.546511 7.753032 48 H 6.086532 6.954894 4.179175 11.326857 6.993609 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969530 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387818 4.270030 3.670743 4.346646 19 C 10.395029 8.971951 8.927800 8.919857 9.263329 20 C 7.400799 5.369038 5.282671 4.933504 5.478245 21 C 8.387340 6.411915 6.528210 6.146268 6.769018 22 C 9.269583 7.492011 7.594775 7.344563 7.885160 23 C 9.276122 7.683362 7.628819 7.543308 7.934235 24 C 8.393957 6.839686 6.597734 6.599001 6.872925 25 C 7.415399 5.641218 5.342546 5.237037 5.562487 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752902 3.588085 2.534632 3.622768 3.664270 28 C 4.416898 4.729875 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371708 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220188 6.637873 7.643568 33 H 1.081054 2.858609 3.601943 4.874274 5.925681 34 H 4.415401 2.666159 1.923663 2.470062 3.065414 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131706 5.747480 5.876955 4.951734 5.671630 37 H 8.626073 6.564992 6.820602 6.312872 7.046726 38 H 10.104616 8.352753 8.556318 8.275258 8.863516 39 H 8.646968 7.296843 6.938852 7.074685 7.214801 40 H 6.870127 5.155222 4.626955 4.613650 4.791251 41 H 4.048377 3.828854 2.726278 3.862661 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012776 5.081098 4.701141 5.099711 5.346365 44 H 2.716853 1.091089 2.189667 2.811059 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091923 4.227434 2.788685 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883058 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764128 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290125 6.762853 27 C 4.871988 7.236016 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903098 11.853124 8.744972 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224540 7.967912 12.730614 9.097340 31 C 4.534389 6.862918 6.616151 11.491485 7.769957 32 H 6.778159 7.957528 7.075147 8.929975 7.175060 33 H 5.731465 7.623083 7.225662 11.307626 8.093142 34 H 2.422942 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216048 6.607635 2.940757 37 H 4.828995 2.741409 2.729874 4.583037 2.163414 38 H 6.866378 5.069102 4.648069 2.675522 3.408054 39 H 6.187488 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643354 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627037 9.876250 44 H 3.379662 5.139470 5.008726 9.885159 6.130623 45 H 2.556776 3.927365 3.540327 8.132674 4.485838 46 H 2.766980 4.796045 4.187498 8.573711 5.083857 47 H 2.690402 4.482075 4.395361 9.435934 5.582076 48 H 3.436364 5.706833 5.403155 10.241448 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036266 9.077174 9.030878 7.922153 6.712040 27 C 8.697872 9.605007 9.358669 8.136343 7.052398 28 C 10.081119 10.988213 10.717048 9.472527 8.413226 29 C 10.846591 11.853365 11.708249 10.518024 9.377286 30 C 10.332276 11.439216 11.457121 10.361450 9.131461 31 C 8.978955 10.109909 10.189645 9.146667 7.884832 32 H 7.950995 8.403063 8.135530 7.371957 6.861303 33 H 9.105902 10.073208 10.138292 9.240113 8.181437 34 H 5.102809 5.998492 5.846028 4.729611 3.535347 35 H 6.804426 8.074362 8.403163 7.546261 6.171285 36 H 2.932181 4.252799 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388246 6.405629 42 H 11.923648 12.919313 12.745114 11.534177 10.415440 43 H 11.065158 12.224296 12.324938 11.274808 10.012101 44 H 7.095106 8.253845 8.567155 7.791008 6.554643 45 H 5.426181 6.526762 6.825626 6.107247 4.917463 46 H 6.440608 7.428214 7.307460 6.150572 4.919989 47 H 6.779512 7.936334 8.091872 7.127207 5.814830 48 H 7.831912 8.934953 8.934953 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626960 5.615412 6.434896 7.196435 7.206171 33 H 3.175274 3.709769 4.123667 4.110914 3.623973 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340644 9.143681 10.514314 11.166373 10.527565 38 H 10.055500 10.629005 12.014583 12.850475 12.390217 39 H 8.144257 8.173404 9.454849 10.592514 10.577948 40 H 5.893158 6.116852 7.454666 8.467395 8.313495 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938187 4.996116 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653385 4.731831 5.436316 5.219645 47 H 4.007286 4.726375 5.636929 5.956817 5.402242 48 H 2.666389 3.192214 3.926270 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470690 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042233 4.992267 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861101 8.762356 8.544078 5.215459 5.207899 37 H 9.150502 8.406371 9.278415 5.631156 6.818189 38 H 11.044666 9.158209 10.911175 7.021975 8.942642 39 H 9.440848 7.425833 9.519161 5.018946 8.084039 40 H 7.126618 6.496770 7.598600 2.751822 5.630517 41 H 3.369662 5.280047 4.272457 3.172680 4.523885 42 H 3.390750 7.977491 4.877989 6.933499 6.066761 43 H 2.136516 7.994200 4.119915 6.556855 4.579254 44 H 2.813419 5.156332 2.673257 3.645018 2.556160 45 H 4.109558 4.603398 3.784962 2.558642 3.023080 46 H 4.246822 7.427315 6.271339 2.645507 3.063039 47 H 4.425966 8.601980 6.839905 3.873590 2.512080 48 H 3.062083 7.887287 5.749836 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312175 0.000000 38 H 4.712165 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803786 10.085491 7.323705 5.425323 42 H 11.096165 12.249418 13.921808 11.567044 9.485203 43 H 9.734938 11.177500 13.144215 11.543310 9.235526 44 H 6.030350 7.107080 9.061103 8.306149 6.113424 45 H 4.832724 5.528840 7.345031 6.678434 4.606711 46 H 5.806962 6.876205 8.453113 6.377279 4.041480 47 H 5.372186 6.964996 8.865015 7.545891 5.158544 48 H 6.702983 8.111893 9.923973 8.087156 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494498 6.390401 6.054174 4.766646 4.410675 47 H 4.896081 6.869825 5.981178 4.904670 4.824809 48 H 3.557383 5.128041 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609253936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000030 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1618 1399. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000075 0.000000768 0.000000317 2 9 0.000000347 0.000001106 0.000000691 3 9 -0.000000481 0.000000309 -0.000000127 4 8 -0.000000148 -0.000000092 -0.000000041 5 7 0.000000819 -0.000000147 0.000000355 6 7 0.000000682 -0.000000575 0.000000165 7 7 0.000001121 -0.000000548 0.000000357 8 7 -0.000000113 0.000000051 -0.000000033 9 7 -0.000000387 -0.000002096 -0.000001154 10 6 0.000000996 -0.000000797 0.000000214 11 6 0.000000851 -0.000000164 0.000000418 12 6 0.000000498 0.000000254 0.000000401 13 6 -0.000000048 0.000000249 0.000000178 14 6 -0.000000141 0.000000698 0.000000171 15 6 -0.000000709 0.000000828 -0.000000030 16 6 -0.000000280 0.000000491 0.000000173 17 6 -0.000000002 0.000000291 0.000000163 18 6 -0.000000100 -0.000000027 -0.000000162 19 6 -0.000000394 -0.000001700 -0.000000990 20 6 -0.000000184 -0.000000465 -0.000000401 21 6 -0.000000013 -0.000000659 -0.000000242 22 6 -0.000000163 -0.000001018 -0.000000491 23 6 -0.000000236 -0.000001339 -0.000000811 24 6 -0.000000440 -0.000001148 -0.000000759 25 6 -0.000000422 -0.000000700 -0.000000559 26 6 -0.000000034 0.000000529 0.000000182 27 6 -0.000000259 0.000000330 0.000000049 28 6 -0.000000267 0.000000521 0.000000022 29 6 -0.000000139 0.000000879 0.000000329 30 6 0.000000051 0.000001097 0.000000569 31 6 0.000000118 0.000000906 0.000000481 32 1 0.000001074 -0.000001167 0.000000104 33 1 0.000000963 0.000000186 0.000000615 34 1 -0.000000181 -0.000000095 -0.000000221 35 1 -0.000000029 0.000000961 0.000000409 36 1 -0.000000018 0.000000323 0.000000162 37 1 0.000000142 -0.000000467 -0.000000100 38 1 0.000000033 -0.000001178 -0.000000501 39 1 -0.000000626 -0.000001342 -0.000000978 40 1 -0.000000505 -0.000000622 -0.000000560 41 1 -0.000000359 0.000000034 -0.000000184 42 1 -0.000000183 0.000001038 0.000000353 43 1 0.000000194 0.000001400 0.000000729 44 1 0.000000687 0.000000481 0.000000618 45 1 0.000000558 0.000000020 0.000000301 46 1 -0.000000823 0.000000540 -0.000000223 47 1 -0.000000809 0.000001065 0.000000007 48 1 -0.000000717 0.000000989 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000029 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= 1.23D-11 DEPred=-1.44D-11 R=-8.52D-01 Trust test=-8.52D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.11566498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 -0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 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0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000023 0.000004 NO Predicted change in Energy=-1.093108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992928 10.817316 2.789999 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110817 11.214836 5.090536 6 7 0 2.125979 10.941477 5.938236 7 7 0 2.680516 12.652101 4.565138 8 7 0 -0.489387 7.380089 6.492351 9 7 0 3.766341 4.199559 11.972100 10 6 0 3.039769 11.828154 5.583329 11 6 0 1.458935 12.232368 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053142 9.196326 4.182762 14 6 0 -1.352563 8.344649 4.379815 15 6 0 -1.369934 7.119551 3.456025 16 6 0 -1.475389 7.895775 5.810368 17 6 0 -2.183658 7.277683 8.054406 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981161 4.681606 11.262026 20 6 0 0.123594 6.433525 8.681912 21 6 0 -0.110611 6.362686 10.063656 22 6 0 0.820003 5.786794 10.912808 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265874 5.345483 9.012168 25 6 0 1.325433 5.920784 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284522 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860404 0.785716 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997564 11.885210 6.083315 33 1 0 0.800418 12.633037 3.523718 34 1 0 0.898003 7.980133 5.330228 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733852 7.070065 8.960987 37 1 0 -1.020702 6.776032 10.485696 38 1 0 0.630806 5.739479 11.979770 39 1 0 3.190804 4.948453 8.607670 40 1 0 1.513914 5.969640 7.105314 41 1 0 1.961098 8.671642 2.422042 42 1 0 0.462829 10.805709 -0.986429 43 1 0 -1.565316 11.471705 0.356967 44 1 0 -0.941789 11.087789 4.836459 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490351 6.497011 3.635664 47 1 0 -2.265418 6.519784 3.637637 48 1 0 -1.371622 7.427557 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447157 3.883777 5.610027 2.852691 0.000000 6 N 5.939288 5.185770 6.194628 3.086518 1.350509 7 N 7.633137 5.325282 5.678063 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385320 9 N 9.349189 12.699404 13.140764 9.010800 10.179482 10 C 7.219427 5.844016 6.182427 4.074444 2.083232 11 C 6.595988 4.017814 5.281637 3.827848 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715527 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582906 12.241452 7.976194 9.179791 20 C 3.982842 7.642769 9.471577 4.748526 6.060819 21 C 4.699232 8.734582 10.828702 6.071180 7.054585 22 C 6.073791 9.959857 11.624015 6.958094 7.965367 23 C 6.764639 10.225721 11.203592 6.762863 8.012622 24 C 6.297183 9.316315 9.898065 5.606439 7.152808 25 C 4.981852 7.997009 8.961785 4.468583 6.129251 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918983 6.822180 4.796762 3.125431 33 H 6.776549 3.411447 5.104302 4.321752 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250546 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257544 10.605828 6.040634 6.851351 37 H 4.423416 8.746481 11.360316 6.573824 7.304389 38 H 6.770045 10.822213 12.672825 7.979120 8.813143 39 H 7.122443 9.754995 9.734842 5.794631 7.480918 40 H 4.926433 7.376980 7.951927 3.621685 5.633285 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443743 44 H 4.150521 2.316472 6.159689 3.361969 2.072170 45 H 3.497461 3.846188 6.772742 2.721006 2.044631 46 H 4.208447 4.651657 5.471227 2.630916 5.190209 47 H 3.463485 4.388794 6.572841 3.945900 5.962666 48 H 4.611362 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195203 11.291039 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976962 0.000000 11 C 2.203530 1.322417 5.676942 11.357500 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295836 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364903 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760519 7.355079 18 C 5.253640 7.379258 1.378673 6.862442 6.561253 19 C 8.261964 10.414772 6.486625 1.163221 9.128208 20 C 5.644371 7.883930 2.462906 5.393103 6.870758 21 C 6.556428 8.807998 3.732667 4.832395 7.737543 22 C 7.281668 9.533460 4.877861 3.510317 8.356359 23 C 7.207975 9.424026 5.089848 2.592210 8.192295 24 C 6.386217 8.563566 4.252124 3.510804 7.374339 25 C 5.553141 7.755994 2.871228 4.833460 6.673571 26 C 4.022951 4.382451 4.426895 11.345026 4.658967 27 C 4.396856 4.502871 5.181690 11.508516 4.787254 28 C 5.482418 5.080283 6.531170 12.821388 5.634385 29 C 6.175039 5.529955 7.207921 13.914758 6.305152 30 C 5.915514 5.427863 6.690447 13.789894 6.207720 31 C 4.908445 4.873113 5.365948 12.571722 5.433839 32 H 2.101074 2.151185 6.371512 9.685065 1.081949 33 H 3.232397 2.149346 6.170077 12.300220 3.147146 34 H 3.262998 5.058656 1.906681 8.163000 4.411178 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909618 8.932973 3.350806 7.717455 8.208696 37 H 6.923288 9.125799 4.073571 5.635903 8.126781 38 H 8.111502 10.342264 5.835941 3.493278 9.153662 39 H 6.646507 8.714852 4.891956 3.494492 7.516631 40 H 5.143525 7.243530 2.525531 5.647320 6.242343 41 H 4.188431 4.577606 4.923454 10.698693 4.595740 42 H 7.122885 6.256772 8.280926 14.915693 7.130759 43 H 6.712478 6.093367 7.452643 14.704489 6.974863 44 H 3.262901 3.954969 4.085791 10.978688 4.118101 45 H 2.525562 4.187328 2.767146 9.223510 3.752844 46 H 5.648035 6.985946 2.990065 9.638147 6.684028 47 H 6.642927 7.932706 3.470417 10.546508 7.753032 48 H 6.086543 6.954891 4.179176 11.326856 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395022 8.971960 8.927803 8.919858 9.263328 20 C 7.400798 5.369047 5.282674 4.933505 5.478243 21 C 8.387369 6.411945 6.528226 6.146273 6.769012 22 C 9.269606 7.492038 7.594788 7.344567 7.885155 23 C 9.276116 7.683372 7.628822 7.543309 7.934234 24 C 8.393921 6.839676 6.597726 6.598998 6.872928 25 C 7.415362 5.641205 5.342535 5.237034 5.562491 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643572 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415384 2.666159 1.923663 2.470061 3.065416 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626128 6.565039 6.820628 6.312881 7.046718 38 H 10.104657 8.352791 8.556338 8.275263 8.863509 39 H 8.646908 7.296819 6.938834 7.074679 7.214807 40 H 6.870060 5.155187 4.626929 4.613643 4.791261 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346361 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519083 7.365225 28 C 6.126773 8.529386 7.903098 11.853123 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769960 32 H 6.778149 7.957513 7.075130 8.929951 7.175041 33 H 5.731467 7.623100 7.225669 11.307621 8.093145 34 H 2.422940 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752242 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521882 8.787646 8.671979 13.627039 9.876253 44 H 3.379671 5.139487 5.008741 9.885172 6.130638 45 H 2.556775 3.927373 3.540337 8.132688 4.485850 46 H 2.766980 4.796041 4.187496 8.573709 5.083854 47 H 2.690401 4.482069 4.395356 9.435931 5.582071 48 H 3.436364 5.706829 5.403154 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030880 7.922143 6.712028 27 C 8.697884 9.605017 9.358669 8.136331 7.052385 28 C 10.081130 10.988223 10.717047 9.472514 8.413213 29 C 10.846604 11.853376 11.708250 10.518013 9.377274 30 C 10.332290 11.439229 11.457123 10.361440 9.131451 31 C 8.978970 10.109922 10.189648 9.146658 7.884822 32 H 7.951006 8.403070 8.135507 7.371904 6.861250 33 H 9.105936 10.073236 10.138289 9.240080 8.181403 34 H 5.102821 5.998501 5.846029 4.729602 3.535334 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662336 7.388233 6.405614 42 H 11.923660 12.919323 12.745114 11.534166 10.415429 43 H 11.065173 12.224309 12.324941 11.274800 10.012091 44 H 7.095142 8.253877 8.567169 7.791003 6.554636 45 H 5.426216 6.526794 6.825641 6.107242 4.917453 46 H 6.440600 7.428207 7.307458 6.150576 4.919994 47 H 6.779498 7.936322 8.091869 7.127213 5.814839 48 H 7.831908 8.934949 8.934952 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615437 6.434928 7.196469 7.206199 33 H 3.175251 3.709730 4.123627 4.110887 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340668 9.143702 10.514335 11.166396 10.527591 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144238 8.173383 9.454827 10.592493 10.577930 40 H 5.893133 6.116825 7.454641 8.467372 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938183 4.996111 4.060388 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731828 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992246 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207898 37 H 9.150528 8.406405 9.278476 5.631175 6.818199 38 H 11.044686 9.158235 10.911221 7.021990 8.942649 39 H 9.440830 7.425754 9.519104 5.018929 8.084034 40 H 7.126596 6.496688 7.598537 2.751792 5.630510 41 H 3.369662 5.280069 4.272413 3.172681 4.523885 42 H 3.390750 7.977528 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579255 44 H 2.813416 5.156330 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427319 6.271318 2.645510 3.063039 47 H 4.425964 8.601981 6.839896 3.873591 2.512081 48 H 3.062080 7.887298 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803805 10.085506 7.323681 5.425294 42 H 11.096166 12.249441 13.921825 11.567023 9.485180 43 H 9.734941 11.177526 13.144235 11.543292 9.235505 44 H 6.030367 7.107134 9.061146 8.306131 6.113397 45 H 4.832732 5.528892 7.345073 6.678417 4.606680 46 H 5.806958 6.876195 8.453103 6.377287 4.041494 47 H 5.372178 6.964976 8.864997 7.545904 5.158565 48 H 6.702979 8.111888 9.923968 8.087160 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494496 6.390397 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981175 4.904674 4.824806 48 H 3.557384 5.128039 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609337845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000028 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1380 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3110 758. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000000757 0.000000336 2 9 0.000000310 0.000001127 0.000000669 3 9 -0.000000480 0.000000315 -0.000000142 4 8 -0.000000162 -0.000000023 -0.000000174 5 7 0.000000718 -0.000000073 0.000000275 6 7 0.000000835 -0.000000639 0.000000174 7 7 0.000000969 -0.000000461 0.000000275 8 7 -0.000000268 0.000000062 -0.000000079 9 7 -0.000000415 -0.000002070 -0.000001168 10 6 0.000000955 -0.000000913 0.000000275 11 6 0.000000969 -0.000000158 0.000000531 12 6 0.000000536 0.000000111 0.000000361 13 6 0.000000077 0.000000415 0.000000138 14 6 -0.000000232 0.000000647 0.000000209 15 6 -0.000000642 0.000000828 0.000000006 16 6 -0.000000075 0.000000448 0.000000111 17 6 0.000000005 0.000000307 0.000000082 18 6 -0.000000113 -0.000000044 -0.000000038 19 6 -0.000000326 -0.000001759 -0.000000970 20 6 -0.000000200 -0.000000462 -0.000000286 21 6 -0.000000016 -0.000000615 -0.000000370 22 6 -0.000000032 -0.000001056 -0.000000528 23 6 -0.000000367 -0.000001272 -0.000000746 24 6 -0.000000484 -0.000001154 -0.000000808 25 6 -0.000000410 -0.000000765 -0.000000533 26 6 -0.000000010 0.000000518 0.000000247 27 6 -0.000000228 0.000000329 0.000000001 28 6 -0.000000287 0.000000497 0.000000115 29 6 -0.000000131 0.000000910 0.000000312 30 6 0.000000066 0.000001103 0.000000516 31 6 0.000000102 0.000000924 0.000000489 32 1 0.000001086 -0.000001161 0.000000069 33 1 0.000000960 0.000000174 0.000000651 34 1 -0.000000164 -0.000000187 -0.000000107 35 1 -0.000000047 0.000000954 0.000000411 36 1 0.000000058 0.000000307 0.000000177 37 1 0.000000149 -0.000000416 -0.000000114 38 1 0.000000054 -0.000001160 -0.000000500 39 1 -0.000000634 -0.000001360 -0.000000953 40 1 -0.000000541 -0.000000614 -0.000000588 41 1 -0.000000355 0.000000029 -0.000000194 42 1 -0.000000178 0.000001027 0.000000363 43 1 0.000000188 0.000001397 0.000000740 44 1 0.000000646 0.000000475 0.000000572 45 1 0.000000554 0.000000086 0.000000359 46 1 -0.000000837 0.000000546 -0.000000232 47 1 -0.000000835 0.000001053 0.000000010 48 1 -0.000000721 0.000001013 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -9.09D-12 DEPred=-1.09D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.37339662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-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 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.692367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979600 6.699424 2 9 0 -1.992926 10.817314 2.790001 3 9 0 2.391724 9.344668 -0.041139 4 8 0 1.083765 8.428162 4.480960 5 7 0 1.110812 11.214837 5.090537 6 7 0 2.125986 10.941472 5.938222 7 7 0 2.680496 12.652119 4.565141 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766337 4.199557 11.972103 10 6 0 3.039765 11.828161 5.583316 11 6 0 1.458915 12.232382 4.281685 12 6 0 -0.109653 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369928 7.119546 3.456021 16 6 0 -1.475389 7.895769 5.810364 17 6 0 -2.183657 7.277682 8.054404 18 6 0 -0.864065 7.030347 7.772208 19 6 0 2.981157 4.681604 11.262028 20 6 0 0.123593 6.433523 8.681911 21 6 0 -0.110599 6.362715 10.063659 22 6 0 0.820015 5.786822 10.912811 23 6 0 2.016296 5.273469 10.389819 24 6 0 2.265858 5.345451 9.012165 25 6 0 1.325419 5.920753 8.171874 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778886 10.860407 0.785720 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997566 11.885216 6.083292 33 1 0 0.800386 12.633058 3.523743 34 1 0 0.898005 7.980127 5.330226 35 1 0 -2.210837 8.979662 4.144130 36 1 0 -2.733851 7.070065 8.960986 37 1 0 -1.020678 6.776086 10.485699 38 1 0 0.630828 5.739531 11.979777 39 1 0 3.190778 4.948398 8.607665 40 1 0 1.513889 5.969587 7.105307 41 1 0 1.961103 8.671645 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471709 0.356971 44 1 0 -0.941793 11.087779 4.836466 45 1 0 -0.251479 10.115229 6.146731 46 1 0 -0.490345 6.497007 3.635661 47 1 0 -2.265412 6.519779 3.637630 48 1 0 -1.371614 7.427554 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447155 3.883772 5.610024 2.852696 0.000000 6 N 5.939294 5.185764 6.194607 3.086513 1.350509 7 N 7.633133 5.325270 5.678067 4.516465 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385323 9 N 9.349189 12.699402 13.140766 9.010799 10.179485 10 C 7.219430 5.844006 6.182410 4.074447 2.083232 11 C 6.595980 4.017803 5.281651 3.827864 1.345665 12 C 4.088689 3.015327 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715530 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976862 5.927835 18 C 2.543212 6.359074 8.775228 4.071884 5.348033 19 C 8.188816 11.582904 12.241454 7.976194 9.179794 20 C 3.982842 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734569 10.828694 6.071169 7.054564 22 C 6.073791 9.959846 11.624009 6.958085 7.965349 23 C 6.764638 10.225718 11.203593 6.762863 8.012624 24 C 6.297181 9.316321 9.898075 5.606448 7.152831 25 C 4.981851 7.997016 8.961796 4.468594 6.129275 26 C 5.268036 2.374853 3.627100 2.359879 3.018027 27 C 6.424980 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931967 2.343692 3.610253 4.800009 4.714661 31 C 5.611592 1.354404 4.068872 3.688157 3.682266 32 H 8.007345 6.918972 6.822153 4.796762 3.125431 33 H 6.776534 3.411436 5.104336 4.321773 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605828 6.040634 6.851347 37 H 4.423417 8.746460 11.360301 6.573806 7.304351 38 H 6.770046 10.822197 12.672813 7.979106 8.813114 39 H 7.122441 9.755007 9.734860 5.794648 7.480956 40 H 4.926430 7.376996 7.951947 3.621711 5.633331 41 H 6.560960 4.513716 2.589530 2.251253 3.783078 42 H 8.877646 4.504696 2.597853 5.994215 6.125088 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150509 2.316474 6.159692 3.361969 2.072169 45 H 3.497459 3.846192 6.772741 2.721004 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190211 47 H 3.463490 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195210 11.291056 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976978 0.000000 11 C 2.203530 1.322417 5.676947 11.357509 2.087278 12 C 2.435019 3.603345 3.376478 10.049088 3.473956 13 C 3.297844 4.422840 2.970391 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364902 6.792778 16 C 4.718321 6.437766 1.305080 8.894082 5.991817 17 C 6.039421 8.044844 2.306741 7.760518 7.355085 18 C 5.253647 7.379262 1.378673 6.862442 6.561262 19 C 8.261971 10.414787 6.486625 1.163221 9.128224 20 C 5.644378 7.883938 2.462906 5.393102 6.870769 21 C 6.556413 8.807980 3.732664 4.832395 7.737529 22 C 7.281656 9.533447 4.877859 3.510317 8.356350 23 C 7.207982 9.424039 5.089848 2.592210 8.192310 24 C 6.386246 8.563606 4.252126 3.510804 7.374378 25 C 5.553173 7.756033 2.871231 4.833460 6.673610 26 C 4.022938 4.382451 4.426895 11.345025 4.658957 27 C 4.396838 4.502875 5.181690 11.508516 4.787242 28 C 5.482398 5.080283 6.531170 12.821388 5.634368 29 C 6.175020 5.529948 7.207921 13.914758 6.305133 30 C 5.915499 5.427852 6.690447 13.789893 6.207703 31 C 4.908433 4.873104 5.365947 12.571721 5.433826 32 H 2.101074 2.151185 6.371524 9.685087 1.081949 33 H 3.232397 2.149346 6.170080 12.300227 3.147145 34 H 3.262999 5.058670 1.906682 8.162999 4.411185 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909625 8.932969 3.350806 7.717453 8.208701 37 H 6.923257 9.125758 4.073566 5.635903 8.126747 38 H 8.111478 10.342236 5.835938 3.493278 9.153638 39 H 6.646551 8.714913 4.891959 3.494491 7.516690 40 H 5.143578 7.243594 2.525536 5.647320 6.242407 41 H 4.188413 4.577616 4.923455 10.698694 4.595731 42 H 7.122866 6.256763 8.280926 14.915693 7.130739 43 H 6.712465 6.093352 7.452642 14.704487 6.974846 44 H 3.262904 3.954966 4.085784 10.978679 4.118102 45 H 2.525568 4.187327 2.767143 9.223501 3.752847 46 H 5.648030 6.985955 2.990064 9.638147 6.684028 47 H 6.642926 7.932709 3.470417 10.546509 7.753033 48 H 6.086535 6.954893 4.179175 11.326855 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681403 4.387820 4.270031 3.670743 4.346645 19 C 10.395030 8.971955 8.927801 8.919857 9.263328 20 C 7.400799 5.369041 5.282672 4.933504 5.478244 21 C 8.387347 6.411922 6.528213 6.146269 6.769016 22 C 9.269589 7.492018 7.594778 7.344564 7.885159 23 C 9.276122 7.683366 7.628820 7.543308 7.934234 24 C 8.393951 6.839685 6.597733 6.599000 6.872924 25 C 7.415393 5.641217 5.342545 5.237036 5.562487 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664269 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131707 5.747481 5.876955 4.951734 5.671629 37 H 8.626085 6.565002 6.820607 6.312874 7.046724 38 H 10.104626 8.352762 8.556322 8.275259 8.863514 39 H 8.646958 7.296840 6.938849 7.074683 7.214801 40 H 6.870114 5.155216 4.626950 4.613648 4.791252 41 H 4.048371 3.828854 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012778 5.081098 4.701141 5.099711 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290126 6.762853 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224541 7.967913 12.730615 9.097340 31 C 4.534389 6.862918 6.616151 11.491486 7.769958 32 H 6.778157 7.957523 7.075143 8.929973 7.175057 33 H 5.731465 7.623087 7.225664 11.307627 8.093144 34 H 2.422942 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828997 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787644 8.671976 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885163 6.130627 45 H 2.556776 3.927366 3.540330 8.132679 4.485841 46 H 2.766980 4.796045 4.187497 8.573709 5.083856 47 H 2.690401 4.482074 4.395359 9.435932 5.582074 48 H 3.436364 5.706832 5.403155 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030879 7.922151 6.712038 27 C 8.697874 9.605009 9.358669 8.136341 7.052395 28 C 10.081121 10.988215 10.717047 9.472524 8.413223 29 C 10.846594 11.853367 11.708249 10.518022 9.377284 30 C 10.332279 11.439219 11.457122 10.361448 9.131459 31 C 8.978958 10.109912 10.189646 9.146666 7.884830 32 H 7.950997 8.403065 8.135527 7.371949 6.861295 33 H 9.105910 10.073215 10.138293 9.240108 8.181431 34 H 5.102811 5.998494 5.846028 4.729610 3.535345 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662337 7.388243 6.405626 42 H 11.923650 12.919315 12.745114 11.534174 10.415438 43 H 11.065161 12.224299 12.324939 11.274807 10.012099 44 H 7.095115 8.253853 8.567159 7.791009 6.554643 45 H 5.426190 6.526770 6.825631 6.107248 4.917462 46 H 6.440605 7.428211 7.307458 6.150572 4.919989 47 H 6.779508 7.936331 8.091870 7.127207 5.814831 48 H 7.831911 8.934952 8.934952 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434904 7.196444 7.206178 33 H 3.175268 3.709759 4.123656 4.110907 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340649 9.143685 10.514318 11.166378 10.527571 38 H 10.055504 10.629009 12.014586 12.850479 12.390221 39 H 8.144253 8.173400 9.454844 10.592509 10.577945 40 H 5.893153 6.116846 7.454661 8.467390 8.313490 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731830 5.436315 5.219643 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835495 7.123683 4.774897 3.474305 0.000000 36 H 7.861101 8.762350 8.544082 5.215458 5.207899 37 H 9.150507 8.406377 9.278428 5.631160 6.818191 38 H 11.044671 9.158215 10.911186 7.021978 8.942643 39 H 9.440844 7.425821 9.519151 5.018943 8.084038 40 H 7.126614 6.496756 7.598587 2.751817 5.630515 41 H 3.369662 5.280053 4.272446 3.172680 4.523885 42 H 3.390750 7.977501 4.877982 6.933499 6.066761 43 H 2.136516 7.994207 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246821 7.427317 6.271333 2.645508 3.063039 47 H 4.425966 8.601981 6.839902 3.873591 2.512080 48 H 3.062082 7.887290 5.749831 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803789 10.085494 7.323700 5.425317 42 H 11.096165 12.249423 13.921812 11.567040 9.485198 43 H 9.734939 11.177506 13.144219 11.543306 9.235521 44 H 6.030354 7.107092 9.061114 8.306147 6.113420 45 H 4.832725 5.528851 7.345041 6.678433 4.606706 46 H 5.806961 6.876203 8.453110 6.377279 4.041481 47 H 5.372185 6.964992 8.865010 7.545892 5.158547 48 H 6.702982 8.111891 9.923971 8.087155 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089952 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557383 5.128040 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609120787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3111 759. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000059 0.000000754 0.000000339 2 9 0.000000336 0.000001113 0.000000689 3 9 -0.000000476 0.000000307 -0.000000132 4 8 -0.000000165 -0.000000080 -0.000000054 5 7 0.000000766 -0.000000232 0.000000406 6 7 0.000000693 -0.000000528 0.000000123 7 7 0.000001184 -0.000000526 0.000000379 8 7 -0.000000161 0.000000095 -0.000000108 9 7 -0.000000362 -0.000002109 -0.000001129 10 6 0.000000975 -0.000000813 0.000000213 11 6 0.000000875 -0.000000174 0.000000453 12 6 0.000000527 0.000000244 0.000000392 13 6 -0.000000004 0.000000268 0.000000182 14 6 -0.000000171 0.000000682 0.000000188 15 6 -0.000000695 0.000000835 -0.000000027 16 6 -0.000000182 0.000000483 0.000000165 17 6 -0.000000065 0.000000305 0.000000170 18 6 -0.000000136 -0.000000023 -0.000000165 19 6 -0.000000606 -0.000001575 -0.000001193 20 6 -0.000000181 -0.000000477 -0.000000361 21 6 -0.000000016 -0.000000671 -0.000000176 22 6 0.000000013 -0.000001101 -0.000000551 23 6 -0.000000175 -0.000001377 -0.000000707 24 6 -0.000000458 -0.000001158 -0.000000597 25 6 -0.000000339 -0.000000741 -0.000000575 26 6 -0.000000040 0.000000532 0.000000188 27 6 -0.000000258 0.000000330 0.000000040 28 6 -0.000000276 0.000000521 0.000000036 29 6 -0.000000139 0.000000888 0.000000324 30 6 0.000000053 0.000001098 0.000000565 31 6 0.000000131 0.000000902 0.000000473 32 1 0.000001051 -0.000001165 0.000000079 33 1 0.000000939 0.000000198 0.000000586 34 1 -0.000000179 -0.000000104 -0.000000215 35 1 -0.000000027 0.000000960 0.000000409 36 1 0.000000006 0.000000317 0.000000159 37 1 0.000000127 -0.000000457 -0.000000113 38 1 0.000000015 -0.000001172 -0.000000532 39 1 -0.000000648 -0.000001320 -0.000000983 40 1 -0.000000519 -0.000000603 -0.000000580 41 1 -0.000000357 0.000000031 -0.000000186 42 1 -0.000000180 0.000001033 0.000000356 43 1 0.000000193 0.000001400 0.000000731 44 1 0.000000674 0.000000477 0.000000614 45 1 0.000000552 0.000000042 0.000000311 46 1 -0.000000824 0.000000540 -0.000000225 47 1 -0.000000813 0.000001061 0.000000006 48 1 -0.000000718 0.000000989 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000040 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= -3.18D-12 DEPred=-6.69D-12 R= 4.76D-01 Trust test= 4.76D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.15577281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.499173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979603 6.699428 2 9 0 -1.992928 10.817318 2.789999 3 9 0 2.391712 9.344653 -0.041146 4 8 0 1.083762 8.428167 4.480961 5 7 0 1.110820 11.214835 5.090535 6 7 0 2.125979 10.941476 5.938240 7 7 0 2.680525 12.652092 4.565135 8 7 0 -0.489388 7.380092 6.492352 9 7 0 3.766343 4.199563 11.972100 10 6 0 3.039772 11.828149 5.583331 11 6 0 1.458944 12.232361 4.281669 12 6 0 -0.109652 10.439080 5.114305 13 6 0 -0.053143 9.196327 4.182762 14 6 0 -1.352564 8.344652 4.379816 15 6 0 -1.369937 7.119554 3.456027 16 6 0 -1.475390 7.895778 5.810370 17 6 0 -2.183659 7.277682 8.054406 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433526 8.681912 21 6 0 -0.110619 6.362670 10.063654 22 6 0 0.819996 5.786778 10.912806 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265883 5.345502 9.012170 25 6 0 1.325441 5.920802 8.171880 26 6 0 0.072052 9.645870 2.730912 27 6 0 1.188578 9.284519 1.974887 28 6 0 1.303360 9.709064 0.659847 29 6 0 0.339644 10.492817 0.044270 30 6 0 -0.778892 10.860403 0.785715 31 6 0 -0.891561 10.436087 2.100024 32 1 0 3.997566 11.885205 6.083320 33 1 0 0.800431 12.633029 3.523709 34 1 0 0.898002 7.980135 5.330228 35 1 0 -2.210840 8.979673 4.144136 36 1 0 -2.733854 7.070063 8.960987 37 1 0 -1.020717 6.776002 10.485693 38 1 0 0.630792 5.739450 11.979766 39 1 0 3.190819 4.948486 8.607674 40 1 0 1.513929 5.969671 7.105318 41 1 0 1.961095 8.671639 2.422041 42 1 0 0.462826 10.805705 -0.986431 43 1 0 -1.565317 11.471705 0.356966 44 1 0 -0.941787 11.087793 4.836457 45 1 0 -0.251483 10.115241 6.146726 46 1 0 -0.490355 6.497013 3.635664 47 1 0 -2.265422 6.519788 3.637640 48 1 0 -1.371627 7.427560 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447161 3.883779 5.610028 2.852689 0.000000 6 N 5.939289 5.185772 6.194635 3.086520 1.350509 7 N 7.633141 5.325286 5.678061 4.516446 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699404 13.140762 9.010799 10.179479 10 C 7.219428 5.844019 6.182432 4.074442 2.083232 11 C 6.595993 4.017816 5.281632 3.827842 1.345665 12 C 4.088698 3.015326 5.833804 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848550 15 C 3.715524 3.808565 5.597436 2.963714 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268816 17 C 1.714619 6.346604 9.525983 4.976863 5.927841 18 C 2.543212 6.359079 8.775227 4.071885 5.348034 19 C 8.188817 11.582907 12.241451 7.976193 9.179788 20 C 3.982842 7.642770 9.471576 4.748527 6.060819 21 C 4.699231 8.734588 10.828706 6.071185 7.054597 22 C 6.073791 9.959862 11.624019 6.958099 7.965376 23 C 6.764640 10.225721 11.203591 6.762863 8.012620 24 C 6.297184 9.316311 9.898059 5.606433 7.152794 25 C 4.981853 7.997005 8.961779 4.468576 6.129236 26 C 5.268038 2.374853 3.627100 2.359879 3.018032 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155659 30 C 6.931970 2.343692 3.610253 4.800010 4.714670 31 C 5.611596 1.354404 4.068872 3.688158 3.682273 32 H 8.007338 6.918986 6.822188 4.796762 3.125431 33 H 6.776556 3.411449 5.104290 4.321744 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250544 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257547 10.605828 6.040635 6.851354 37 H 4.423415 8.746493 11.360325 6.573834 7.304411 38 H 6.770045 10.822221 12.672831 7.979127 8.813159 39 H 7.122444 9.754987 9.734832 5.794621 7.480896 40 H 4.926435 7.376971 7.951915 3.621670 5.633258 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125096 43 H 7.374420 2.555528 4.510091 5.769582 5.443746 44 H 4.150527 2.316472 6.159688 3.361969 2.072170 45 H 3.497465 3.846188 6.772743 2.721006 2.044631 46 H 4.208445 4.651656 5.471225 2.630917 5.190208 47 H 3.463481 4.388794 6.572840 3.945900 5.962666 48 H 4.611359 3.467374 4.882059 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195198 11.291031 7.632473 0.000000 10 C 1.321805 1.358184 5.750348 9.976954 0.000000 11 C 2.203530 1.322417 5.676939 11.357494 2.087278 12 C 2.435018 3.603345 3.376481 10.049093 3.473956 13 C 3.297851 4.422834 2.970392 10.011489 4.295836 14 C 4.612206 5.903744 2.477551 10.051256 5.733744 15 C 5.743684 6.945887 3.172148 10.364904 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039415 8.044848 2.306741 7.760520 7.355080 18 C 5.253639 7.379257 1.378673 6.862442 6.561251 19 C 8.261959 10.414765 6.486625 1.163221 9.128200 20 C 5.644369 7.883928 2.462906 5.393102 6.870754 21 C 6.556438 8.808010 3.732668 4.832394 7.737553 22 C 7.281677 9.533469 4.877862 3.510316 8.356367 23 C 7.207971 9.424020 5.089848 2.592209 8.192289 24 C 6.386200 8.563546 4.252124 3.510803 7.374318 25 C 5.553123 7.755974 2.871227 4.833460 6.673550 26 C 4.022954 4.382451 4.426895 11.345025 4.658970 27 C 4.396861 4.502869 5.181689 11.508515 4.787258 28 C 5.482424 5.080283 6.531169 12.821387 5.634389 29 C 6.175044 5.529956 7.207921 13.914757 6.305157 30 C 5.915518 5.427866 6.690447 13.789893 6.207725 31 C 4.908448 4.873115 5.365948 12.571722 5.433843 32 H 2.101074 2.151185 6.371508 9.685055 1.081949 33 H 3.232397 2.149346 6.170075 12.300215 3.147146 34 H 3.262997 5.058651 1.906681 8.163000 4.411174 35 H 5.086794 6.131016 3.322074 10.947748 6.144431 36 H 6.909618 8.932976 3.350807 7.717456 8.208697 37 H 6.923309 9.125823 4.073574 5.635902 8.126803 38 H 8.111517 10.342282 5.835942 3.493278 9.153679 39 H 6.646480 8.714819 4.891954 3.494492 7.516597 40 H 5.143494 7.243496 2.525528 5.647320 6.242308 41 H 4.188437 4.577602 4.923454 10.698692 4.595743 42 H 7.122891 6.256774 8.280926 14.915692 7.130765 43 H 6.712482 6.093371 7.452643 14.704488 6.974868 44 H 3.262900 3.954971 4.085792 10.978688 4.118102 45 H 2.525561 4.187328 2.767147 9.223511 3.752843 46 H 5.648036 6.985943 2.990066 9.638149 6.684027 47 H 6.642928 7.932704 3.470418 10.546509 7.753031 48 H 6.086545 6.954889 4.179177 11.326857 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393184 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901276 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481244 17 C 7.214635 4.789586 4.817668 3.915578 4.672498 18 C 6.681405 4.387829 4.270034 3.670743 4.346643 19 C 10.395017 8.971960 8.927803 8.919858 9.263329 20 C 7.400797 5.369049 5.282675 4.933505 5.478243 21 C 8.387381 6.411956 6.528232 6.146275 6.769010 22 C 9.269616 7.492047 7.594793 7.344568 7.885154 23 C 9.276112 7.683372 7.628822 7.543309 7.934235 24 C 8.393904 6.839668 6.597721 6.598997 6.872931 25 C 7.415345 5.641196 5.342530 5.237032 5.562495 26 C 3.319376 2.518484 1.525002 2.538028 2.997899 27 C 3.752881 3.588086 2.534632 3.622767 3.664267 28 C 4.416880 4.729876 3.809715 4.770087 4.655180 29 C 4.715337 5.090188 4.354571 5.125929 5.093296 30 C 4.371713 4.400237 3.851725 4.424440 4.633989 31 C 3.675738 3.114046 2.564712 3.127951 3.614828 32 H 3.132262 4.460886 5.220194 6.637872 7.643572 33 H 1.081054 2.858611 3.601924 4.874268 5.925663 34 H 4.415378 2.666159 1.923663 2.470061 3.065417 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131722 5.747493 5.876959 4.951734 5.671623 37 H 8.626152 6.565059 6.820639 6.312885 7.046715 38 H 10.104674 8.352804 8.556345 8.275266 8.863506 39 H 8.646881 7.296805 6.938825 7.074677 7.214812 40 H 6.870030 5.155169 4.626917 4.613640 4.791267 41 H 4.048347 3.828855 2.726278 3.862660 3.817575 42 H 5.548015 6.138495 5.438463 6.176490 6.056580 43 H 5.012788 5.081097 4.701141 5.099711 5.346361 44 H 2.716862 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733009 4.179109 46 H 6.091905 4.227435 2.788685 2.170468 1.092470 47 H 6.849757 4.710492 3.514996 2.171235 1.092975 48 H 5.883049 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597317 2.535700 1.469431 4.229881 0.000000 21 C 4.722653 3.028501 2.502837 3.717683 1.403242 22 C 5.979259 4.406266 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944598 3.764677 2.452392 2.425339 25 C 4.161961 3.764134 2.486920 3.718334 1.402660 26 C 3.865289 6.247891 5.756036 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519082 7.365225 28 C 6.126772 8.529386 7.903098 11.853122 8.744971 29 C 6.579276 8.992577 8.553284 12.906812 9.546381 30 C 5.875480 8.224544 7.967915 12.730616 9.097343 31 C 4.534390 6.862922 6.616154 11.491487 7.769960 32 H 6.778147 7.957512 7.075127 8.929942 7.175037 33 H 5.731468 7.623106 7.225671 11.307617 8.093145 34 H 2.422940 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940760 37 H 4.829004 2.741400 2.729876 4.583035 2.163415 38 H 6.866383 5.069097 4.648070 2.675522 3.408055 39 H 6.187484 5.883560 4.634032 2.675960 3.408626 40 H 3.784549 4.035321 2.687869 4.592395 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643353 10.059203 9.629524 13.923766 10.616397 43 H 6.521882 8.787648 8.671980 13.627039 9.876254 44 H 3.379674 5.139493 5.008745 9.885173 6.130641 45 H 2.556776 3.927377 3.540340 8.132689 4.485853 46 H 2.766980 4.796040 4.187496 8.573711 5.083855 47 H 2.690400 4.482065 4.395355 9.435931 5.582071 48 H 3.436364 5.706828 5.403153 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036285 9.077191 9.030880 7.922138 6.712023 27 C 8.697889 9.605021 9.358669 8.136326 7.052379 28 C 10.081135 10.988227 10.717047 9.472509 8.413207 29 C 10.846609 11.853380 11.708249 10.518008 9.377269 30 C 10.332296 11.439234 11.457123 10.361436 9.131446 31 C 8.978976 10.109927 10.189648 9.146654 7.884817 32 H 7.951015 8.403077 8.135499 7.371880 6.861227 33 H 9.105948 10.073246 10.138287 9.240065 8.181389 34 H 5.102826 5.998506 5.846029 4.729597 3.535327 35 H 6.804434 8.074368 8.403164 7.546257 6.171279 36 H 2.932173 4.252795 5.275723 5.289054 4.292012 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411329 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247278 9.039780 8.662335 7.388227 6.405608 42 H 11.923665 12.919328 12.745113 11.534161 10.415423 43 H 11.065179 12.224314 12.324941 11.274795 10.012087 44 H 7.095154 8.253887 8.567171 7.790997 6.554629 45 H 5.426229 6.526804 6.825642 6.107235 4.917444 46 H 6.440598 7.428206 7.307460 6.150581 4.919999 47 H 6.779493 7.936318 8.091870 7.127218 5.814844 48 H 7.831907 8.934949 8.934954 7.822169 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626981 5.615442 6.434935 7.196476 7.206205 33 H 3.175245 3.709720 4.123617 4.110879 3.623958 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033418 9.220825 37 H 8.340679 9.143712 10.514345 11.166406 10.527601 38 H 10.055527 10.629029 12.014606 12.850500 12.390244 39 H 8.144229 8.173373 9.454817 10.592484 10.577921 40 H 5.893121 6.116813 7.454629 8.467361 8.313463 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996111 4.060388 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731826 5.436310 5.219639 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192213 3.926268 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470715 0.000000 33 H 3.117093 4.163235 0.000000 34 H 4.434914 5.042224 4.992240 0.000000 35 H 2.835495 7.123683 4.774902 3.474303 0.000000 36 H 7.861105 8.762339 8.544106 5.215459 5.207898 37 H 9.150538 8.406427 9.278500 5.631184 6.818203 38 H 11.044694 9.158251 10.911238 7.021996 8.942651 39 H 9.440821 7.425717 9.519079 5.018920 8.084031 40 H 7.126586 6.496651 7.598509 2.751777 5.630507 41 H 3.369662 5.280074 4.272402 3.172680 4.523885 42 H 3.390750 7.977536 4.877955 6.933499 6.066762 43 H 2.136516 7.994234 4.119914 6.556854 4.579256 44 H 2.813416 5.156330 2.673272 3.645020 2.556164 45 H 4.109555 4.603391 3.784970 2.558645 3.023072 46 H 4.246818 7.427319 6.271312 2.645511 3.063039 47 H 4.425964 8.601980 6.839894 3.873592 2.512081 48 H 3.062079 7.887300 5.749815 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312150 0.000000 38 H 4.712155 2.456456 0.000000 39 H 6.302989 4.960223 4.307014 0.000000 40 H 4.764244 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803814 10.085512 7.323671 5.425281 42 H 11.096166 12.249451 13.921833 11.567014 9.485170 43 H 9.734943 11.177537 13.144243 11.543284 9.235496 44 H 6.030373 7.107154 9.061161 8.306118 6.113382 45 H 4.832736 5.528913 7.345088 6.678403 4.606662 46 H 5.806956 6.876192 8.453101 6.377293 4.041502 47 H 5.372174 6.964967 8.864990 7.545912 5.158576 48 H 6.702976 8.111886 9.923966 8.087164 5.702640 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996543 4.538945 0.000000 45 H 4.566484 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390395 6.054169 4.766649 4.410676 47 H 4.896079 6.869822 5.981175 4.904675 4.824806 48 H 3.557384 5.128037 4.538488 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609861754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000031 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2461 1408. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000074 0.000000756 0.000000343 2 9 0.000000292 0.000001130 0.000000686 3 9 -0.000000491 0.000000322 -0.000000134 4 8 -0.000000140 -0.000000032 -0.000000203 5 7 0.000000651 -0.000000081 0.000000235 6 7 0.000000911 -0.000000666 0.000000243 7 7 0.000000951 -0.000000543 0.000000358 8 7 -0.000000260 0.000000054 -0.000000074 9 7 -0.000000442 -0.000002053 -0.000001192 10 6 0.000000971 -0.000000839 0.000000192 11 6 0.000001032 -0.000000069 0.000000503 12 6 0.000000486 0.000000079 0.000000359 13 6 0.000000083 0.000000423 0.000000139 14 6 -0.000000229 0.000000657 0.000000206 15 6 -0.000000630 0.000000812 0.000000010 16 6 -0.000000036 0.000000449 0.000000089 17 6 0.000000008 0.000000305 0.000000071 18 6 -0.000000145 -0.000000051 0.000000011 19 6 -0.000000174 -0.000001855 -0.000000835 20 6 -0.000000198 -0.000000468 -0.000000249 21 6 -0.000000050 -0.000000589 -0.000000418 22 6 -0.000000114 -0.000001017 -0.000000511 23 6 -0.000000405 -0.000001251 -0.000000753 24 6 -0.000000477 -0.000001143 -0.000000927 25 6 -0.000000434 -0.000000755 -0.000000555 26 6 -0.000000028 0.000000522 0.000000268 27 6 -0.000000201 0.000000331 -0.000000031 28 6 -0.000000297 0.000000497 0.000000124 29 6 -0.000000136 0.000000908 0.000000326 30 6 0.000000101 0.000001097 0.000000474 31 6 0.000000105 0.000000927 0.000000493 32 1 0.000001060 -0.000001169 0.000000065 33 1 0.000000939 0.000000168 0.000000648 34 1 -0.000000180 -0.000000192 -0.000000088 35 1 -0.000000058 0.000000961 0.000000404 36 1 0.000000087 0.000000307 0.000000165 37 1 0.000000166 -0.000000409 -0.000000120 38 1 0.000000062 -0.000001157 -0.000000475 39 1 -0.000000617 -0.000001380 -0.000000954 40 1 -0.000000550 -0.000000620 -0.000000586 41 1 -0.000000349 0.000000028 -0.000000194 42 1 -0.000000179 0.000001025 0.000000372 43 1 0.000000185 0.000001397 0.000000747 44 1 0.000000654 0.000000482 0.000000551 45 1 0.000000552 0.000000077 0.000000387 46 1 -0.000000841 0.000000547 -0.000000233 47 1 -0.000000839 0.000001056 0.000000013 48 1 -0.000000721 0.000001022 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000040 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= 9.09D-13 DEPred=-1.50D-11 R=-6.07D-02 Trust test=-6.07D-02 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.34161685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13220 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-0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.630736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979600 6.699424 2 9 0 -1.992926 10.817313 2.790001 3 9 0 2.391724 9.344669 -0.041139 4 8 0 1.083766 8.428162 4.480960 5 7 0 1.110812 11.214838 5.090537 6 7 0 2.125986 10.941473 5.938221 7 7 0 2.680494 12.652121 4.565141 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766336 4.199555 11.972102 10 6 0 3.039765 11.828162 5.583315 11 6 0 1.458913 12.232383 4.281685 12 6 0 -0.109653 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182763 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369927 7.119546 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183657 7.277682 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681603 11.262028 20 6 0 0.123593 6.433523 8.681911 21 6 0 -0.110598 6.362717 10.063659 22 6 0 0.820016 5.786824 10.912812 23 6 0 2.016296 5.273468 10.389819 24 6 0 2.265857 5.345448 9.012164 25 6 0 1.325418 5.920751 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303370 9.709074 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778886 10.860407 0.785720 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997566 11.885218 6.083291 33 1 0 0.800384 12.633059 3.523743 34 1 0 0.898006 7.980127 5.330227 35 1 0 -2.210836 8.979662 4.144130 36 1 0 -2.733850 7.070065 8.960986 37 1 0 -1.020676 6.776090 10.485700 38 1 0 0.630830 5.739534 11.979777 39 1 0 3.190776 4.948394 8.607665 40 1 0 1.513888 5.969583 7.105306 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471708 0.356971 44 1 0 -0.941794 11.087779 4.836466 45 1 0 -0.251479 10.115229 6.146731 46 1 0 -0.490344 6.497007 3.635661 47 1 0 -2.265411 6.519778 3.637630 48 1 0 -1.371613 7.427554 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447154 3.883771 5.610023 2.852697 0.000000 6 N 5.939294 5.185763 6.194606 3.086513 1.350509 7 N 7.633133 5.325270 5.678067 4.516466 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385324 9 N 9.349189 12.699402 13.140766 9.010800 10.179487 10 C 7.219430 5.844005 6.182409 4.074447 2.083232 11 C 6.595979 4.017803 5.281651 3.827865 1.345665 12 C 4.088688 3.015327 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715530 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976862 5.927835 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582904 12.241454 7.976194 9.179796 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734569 10.828693 6.071169 7.054563 22 C 6.073791 9.959845 11.624008 6.958085 7.965349 23 C 6.764638 10.225718 11.203593 6.762863 8.012625 24 C 6.297181 9.316322 9.898076 5.606449 7.152833 25 C 4.981850 7.997017 8.961797 4.468595 6.129278 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424980 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155651 30 C 6.931967 2.343692 3.610253 4.800010 4.714661 31 C 5.611592 1.354404 4.068872 3.688158 3.682266 32 H 8.007345 6.918972 6.822152 4.796763 3.125431 33 H 6.776533 3.411435 5.104337 4.321774 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605829 6.040633 6.851347 37 H 4.423417 8.746459 11.360300 6.573805 7.304349 38 H 6.770046 10.822196 12.672813 7.979106 8.813114 39 H 7.122441 9.755008 9.734862 5.794650 7.480960 40 H 4.926429 7.376997 7.951948 3.621713 5.633335 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597852 5.994215 6.125088 43 H 7.374416 2.555528 4.510091 5.769582 5.443736 44 H 4.150508 2.316473 6.159691 3.361969 2.072169 45 H 3.497459 3.846192 6.772741 2.721004 2.044632 46 H 4.208450 4.651659 5.471230 2.630914 5.190211 47 H 3.463491 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195212 11.291059 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976981 0.000000 11 C 2.203530 1.322417 5.676948 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049089 3.473956 13 C 3.297844 4.422840 2.970391 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364902 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039422 8.044844 2.306741 7.760518 7.355085 18 C 5.253648 7.379263 1.378673 6.862442 6.561262 19 C 8.261974 10.414790 6.486625 1.163221 9.128226 20 C 5.644380 7.883939 2.462906 5.393102 6.870770 21 C 6.556413 8.807979 3.732663 4.832395 7.737529 22 C 7.281657 9.533447 4.877859 3.510317 8.356350 23 C 7.207984 9.424041 5.089848 2.592210 8.192312 24 C 6.386250 8.563610 4.252126 3.510804 7.374382 25 C 5.553176 7.756036 2.871231 4.833460 6.673614 26 C 4.022937 4.382451 4.426895 11.345025 4.658957 27 C 4.396837 4.502875 5.181691 11.508517 4.787241 28 C 5.482397 5.080283 6.531170 12.821388 5.634367 29 C 6.175020 5.529947 7.207921 13.914758 6.305132 30 C 5.915499 5.427852 6.690447 13.789893 6.207703 31 C 4.908433 4.873104 5.365947 12.571721 5.433826 32 H 2.101074 2.151185 6.371525 9.685091 1.081949 33 H 3.232397 2.149346 6.170080 12.300229 3.147145 34 H 3.262999 5.058671 1.906683 8.162999 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909625 8.932969 3.350806 7.717452 8.208702 37 H 6.923255 9.125756 4.073565 5.635903 8.126745 38 H 8.111477 10.342235 5.835937 3.493278 9.153638 39 H 6.646556 8.714919 4.891959 3.494491 7.516695 40 H 5.143582 7.243599 2.525536 5.647320 6.242412 41 H 4.188413 4.577616 4.923456 10.698695 4.595731 42 H 7.122865 6.256763 8.280926 14.915693 7.130738 43 H 6.712464 6.093352 7.452642 14.704488 6.974845 44 H 3.262904 3.954966 4.085784 10.978680 4.118102 45 H 2.525568 4.187328 2.767144 9.223502 3.752847 46 H 5.648030 6.985956 2.990064 9.638146 6.684029 47 H 6.642926 7.932709 3.470417 10.546508 7.753033 48 H 6.086535 6.954893 4.179175 11.326855 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681404 4.387820 4.270031 3.670743 4.346645 19 C 10.395032 8.971956 8.927801 8.919857 9.263327 20 C 7.400800 5.369041 5.282672 4.933504 5.478244 21 C 8.387346 6.411921 6.528213 6.146269 6.769016 22 C 9.269589 7.492017 7.594777 7.344564 7.885158 23 C 9.276124 7.683366 7.628820 7.543308 7.934233 24 C 8.393954 6.839687 6.597734 6.599000 6.872923 25 C 7.415395 5.641219 5.342545 5.237036 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874272 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131707 5.747481 5.876955 4.951734 5.671629 37 H 8.626082 6.565000 6.820606 6.312874 7.046724 38 H 10.104625 8.352761 8.556322 8.275259 8.863514 39 H 8.646962 7.296842 6.938850 7.074684 7.214800 40 H 6.870118 5.155219 4.626951 4.613648 4.791251 41 H 4.048372 3.828854 2.726278 3.862662 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012778 5.081097 4.701141 5.099711 5.346363 44 H 2.716854 1.091089 2.189667 2.811059 4.223244 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290126 6.762854 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744972 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224540 7.967913 12.730615 9.097340 31 C 4.534389 6.862918 6.616151 11.491486 7.769958 32 H 6.778158 7.957524 7.075144 8.929976 7.175059 33 H 5.731465 7.623086 7.225664 11.307629 8.093144 34 H 2.422942 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607635 2.940757 37 H 4.828996 2.741408 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885164 6.130627 45 H 2.556776 3.927366 3.540330 8.132680 4.485842 46 H 2.766980 4.796045 4.187498 8.573708 5.083855 47 H 2.690401 4.482074 4.395359 9.435931 5.582074 48 H 3.436364 5.706832 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030879 7.922152 6.712038 27 C 8.697874 9.605009 9.358669 8.136342 7.052396 28 C 10.081120 10.988214 10.717048 9.472525 8.413224 29 C 10.846593 11.853367 11.708250 10.518023 9.377284 30 C 10.332279 11.439219 11.457122 10.361449 9.131460 31 C 8.978957 10.109911 10.189646 9.146666 7.884831 32 H 7.950997 8.403066 8.135530 7.371954 6.861299 33 H 9.105909 10.073215 10.138295 9.240111 8.181433 34 H 5.102811 5.998493 5.846029 4.729610 3.535345 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388244 6.405627 42 H 11.923650 12.919315 12.745114 11.534175 10.415439 43 H 11.065160 12.224298 12.324939 11.274807 10.012100 44 H 7.095114 8.253852 8.567160 7.791010 6.554645 45 H 5.426189 6.526770 6.825632 6.107250 4.917464 46 H 6.440605 7.428211 7.307458 6.150571 4.919988 47 H 6.779508 7.936331 8.091870 7.127205 5.814830 48 H 7.831911 8.934951 8.934952 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434903 7.196443 7.206177 33 H 3.175269 3.709760 4.123658 4.110908 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340648 9.143684 10.514317 11.166377 10.527570 38 H 10.055504 10.629008 12.014585 12.850478 12.390221 39 H 8.144255 8.173401 9.454845 10.592511 10.577946 40 H 5.893154 6.116847 7.454662 8.467391 8.313492 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219643 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992263 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861101 8.762351 8.544081 5.215458 5.207899 37 H 9.150506 8.406375 9.278426 5.631159 6.818191 38 H 11.044670 9.158215 10.911184 7.021977 8.942643 39 H 9.440846 7.425827 9.519155 5.018944 8.084038 40 H 7.126615 6.496761 7.598591 2.751818 5.630516 41 H 3.369662 5.280052 4.272447 3.172681 4.523886 42 H 3.390750 7.977500 4.877983 6.933499 6.066761 43 H 2.136516 7.994206 4.119915 6.556854 4.579254 44 H 2.813418 5.156332 2.673259 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246821 7.427317 6.271334 2.645508 3.063039 47 H 4.425965 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887290 5.749832 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803788 10.085493 7.323701 5.425319 42 H 11.096165 12.249422 13.921811 11.567041 9.485199 43 H 9.734939 11.177505 13.144219 11.543307 9.235522 44 H 6.030353 7.107090 9.061113 8.306149 6.113422 45 H 4.832725 5.528849 7.345040 6.678435 4.606709 46 H 5.806961 6.876203 8.453110 6.377277 4.041480 47 H 5.372185 6.964993 8.865011 7.545890 5.158545 48 H 6.702982 8.111892 9.923971 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089952 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766646 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538491 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608794498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000032 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2369 1276. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000777 0.000000321 2 9 0.000000357 0.000001109 0.000000672 3 9 -0.000000453 0.000000297 -0.000000149 4 8 -0.000000201 -0.000000076 -0.000000000 5 7 0.000000939 -0.000000315 0.000000568 6 7 0.000000468 -0.000000433 -0.000000092 7 7 0.000001374 -0.000000394 0.000000343 8 7 -0.000000255 0.000000123 -0.000000103 9 7 -0.000000443 -0.000002058 -0.000001205 10 6 0.000000976 -0.000000902 0.000000312 11 6 0.000000624 -0.000000354 0.000000484 12 6 0.000000608 0.000000373 0.000000407 13 6 -0.000000033 0.000000252 0.000000161 14 6 -0.000000179 0.000000698 0.000000186 15 6 -0.000000709 0.000000842 -0.000000030 16 6 -0.000000066 0.000000412 0.000000255 17 6 -0.000000066 0.000000286 0.000000220 18 6 -0.000000031 0.000000008 -0.000000334 19 6 -0.000000262 -0.000001784 -0.000000875 20 6 -0.000000180 -0.000000485 -0.000000371 21 6 -0.000000030 -0.000000667 -0.000000213 22 6 -0.000000190 -0.000001017 -0.000000475 23 6 -0.000000284 -0.000001308 -0.000000840 24 6 -0.000000438 -0.000001132 -0.000000800 25 6 -0.000000404 -0.000000697 -0.000000595 26 6 -0.000000037 0.000000537 0.000000153 27 6 -0.000000322 0.000000338 0.000000107 28 6 -0.000000253 0.000000512 0.000000035 29 6 -0.000000147 0.000000899 0.000000302 30 6 0.000000008 0.000001105 0.000000621 31 6 0.000000177 0.000000860 0.000000490 32 1 0.000001091 -0.000001150 0.000000086 33 1 0.000000947 0.000000229 0.000000559 34 1 -0.000000154 -0.000000092 -0.000000258 35 1 -0.000000019 0.000000949 0.000000412 36 1 -0.000000030 0.000000317 0.000000178 37 1 0.000000137 -0.000000478 -0.000000103 38 1 0.000000031 -0.000001193 -0.000000492 39 1 -0.000000606 -0.000001333 -0.000000969 40 1 -0.000000505 -0.000000606 -0.000000542 41 1 -0.000000359 0.000000032 -0.000000192 42 1 -0.000000177 0.000001038 0.000000339 43 1 0.000000195 0.000001403 0.000000722 44 1 0.000000683 0.000000452 0.000000642 45 1 0.000000556 0.000000047 0.000000254 46 1 -0.000000826 0.000000541 -0.000000225 47 1 -0.000000807 0.000001059 0.000000002 48 1 -0.000000718 0.000000979 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000619 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 0.000000057 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= 2.09D-11 DEPred=-1.63D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.08905787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000239 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.849366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979600 6.699427 2 9 0 -1.992928 10.817321 2.790000 3 9 0 2.391707 9.344649 -0.041148 4 8 0 1.083760 8.428167 4.480960 5 7 0 1.110824 11.214832 5.090536 6 7 0 2.125978 10.941472 5.938246 7 7 0 2.680538 12.652079 4.565136 8 7 0 -0.489389 7.380094 6.492353 9 7 0 3.766348 4.199572 11.972101 10 6 0 3.039777 11.828139 5.583337 11 6 0 1.458956 12.232353 4.281667 12 6 0 -0.109651 10.439082 5.114304 13 6 0 -0.053144 9.196328 4.182762 14 6 0 -1.352567 8.344654 4.379817 15 6 0 -1.369943 7.119557 3.456027 16 6 0 -1.475392 7.895779 5.810370 17 6 0 -2.183661 7.277678 8.054405 18 6 0 -0.864066 7.030350 7.772210 19 6 0 2.981166 4.681617 11.262027 20 6 0 0.123593 6.433527 8.681912 21 6 0 -0.110627 6.362656 10.063652 22 6 0 0.819989 5.786766 10.912804 23 6 0 2.016303 5.273478 10.389819 24 6 0 2.265892 5.345522 9.012173 25 6 0 1.325449 5.920821 8.171883 26 6 0 0.072050 9.645870 2.730911 27 6 0 1.188575 9.284518 1.974886 28 6 0 1.303356 9.709061 0.659845 29 6 0 0.339641 10.492816 0.044268 30 6 0 -0.778894 10.860404 0.785715 31 6 0 -0.891563 10.436089 2.100024 32 1 0 3.997569 11.885193 6.083329 33 1 0 0.800447 12.633020 3.523702 34 1 0 0.898000 7.980135 5.330228 35 1 0 -2.210841 8.979676 4.144138 36 1 0 -2.733856 7.070058 8.960986 37 1 0 -1.020732 6.775973 10.485690 38 1 0 0.630780 5.739426 11.979763 39 1 0 3.190835 4.948520 8.607679 40 1 0 1.513943 5.969701 7.105322 41 1 0 1.961091 8.671636 2.422039 42 1 0 0.462822 10.805703 -0.986432 43 1 0 -1.565318 11.471707 0.356966 44 1 0 -0.941783 11.087797 4.836455 45 1 0 -0.251484 10.115243 6.146725 46 1 0 -0.490361 6.497015 3.635663 47 1 0 -2.265427 6.519792 3.637641 48 1 0 -1.371634 7.427563 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927694 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638884 4.246577 4.795845 0.000000 5 N 5.447165 3.883782 5.610030 2.852687 0.000000 6 N 5.939288 5.185774 6.194644 3.086520 1.350509 7 N 7.633146 5.325292 5.678061 4.516439 2.192197 8 N 2.556046 5.270918 7.405864 2.760245 4.385314 9 N 9.349190 12.699403 13.140761 9.010798 10.179470 10 C 7.219430 5.844023 6.182439 4.074439 2.083232 11 C 6.595999 4.017822 5.281628 3.827835 1.345665 12 C 4.088703 3.015326 5.833804 2.422630 1.446345 13 C 4.036806 2.886202 4.882695 1.404117 2.500647 14 C 2.848751 3.008598 5.879159 2.439855 3.848550 15 C 3.715521 3.808565 5.597435 2.963714 5.059358 16 C 1.737195 4.233897 7.161979 2.932580 4.268815 17 C 1.714619 6.346606 9.525982 4.976863 5.927843 18 C 2.543212 6.359080 8.775227 4.071885 5.348033 19 C 8.188818 11.582906 12.241450 7.976193 9.179780 20 C 3.982842 7.642770 9.471576 4.748527 6.060815 21 C 4.699231 8.734593 10.828709 6.071190 7.054604 22 C 6.073790 9.959866 11.624022 6.958102 7.965380 23 C 6.764640 10.225721 11.203590 6.762862 8.012613 24 C 6.297184 9.316307 9.898054 5.606427 7.152776 25 C 4.981854 7.997000 8.961773 4.468569 6.129218 26 C 5.268039 2.374853 3.627100 2.359879 3.018033 27 C 6.424980 3.624343 2.348518 2.650421 3.665984 28 C 7.595436 4.078148 1.344878 4.036066 4.683529 29 C 7.844189 3.617350 2.352990 4.949820 5.155662 30 C 6.931972 2.343692 3.610253 4.800009 4.714673 31 C 5.611598 1.354404 4.068872 3.688157 3.682276 32 H 8.007337 6.918991 6.822198 4.796760 3.125431 33 H 6.776566 3.411455 5.104278 4.321736 2.136015 34 H 4.098936 4.781197 5.739751 0.978005 3.250540 35 H 2.845901 2.293058 6.231636 3.357381 4.114007 36 H 2.448585 7.257549 10.605827 6.040636 6.851357 37 H 4.423414 8.746502 11.360332 6.573843 7.304429 38 H 6.770044 10.822228 12.672837 7.979133 8.813170 39 H 7.122445 9.754979 9.734822 5.794611 7.480869 40 H 4.926437 7.376962 7.951904 3.621656 5.633229 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877648 4.504696 2.597853 5.994216 6.125099 43 H 7.374423 2.555528 4.510091 5.769582 5.443749 44 H 4.150536 2.316472 6.159687 3.361969 2.072171 45 H 3.497469 3.846186 6.772744 2.721007 2.044631 46 H 4.208442 4.651655 5.471222 2.630918 5.190207 47 H 3.463476 4.388794 6.572839 3.945901 5.962666 48 H 4.611357 3.467372 4.882058 3.365834 5.263456 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453155 6.446427 0.000000 9 N 9.195186 11.291014 7.632474 0.000000 10 C 1.321805 1.358184 5.750341 9.976936 0.000000 11 C 2.203530 1.322417 5.676935 11.357482 2.087278 12 C 2.435018 3.603345 3.376481 10.049091 3.473956 13 C 3.297852 4.422832 2.970391 10.011488 4.295836 14 C 4.612205 5.903743 2.477551 10.051257 5.733743 15 C 5.743685 6.945885 3.172149 10.364908 6.792777 16 C 4.718311 6.437760 1.305080 8.894083 5.991807 17 C 6.039412 8.044850 2.306741 7.760521 7.355078 18 C 5.253634 7.379254 1.378673 6.862443 6.561245 19 C 8.261947 10.414749 6.486626 1.163221 9.128183 20 C 5.644361 7.883920 2.462906 5.393103 6.870745 21 C 6.556442 8.808015 3.732669 4.832395 7.737556 22 C 7.281678 9.533470 4.877864 3.510317 8.356367 23 C 7.207960 9.424006 5.089849 2.592210 8.192274 24 C 6.386177 8.563518 4.252123 3.510804 7.374289 25 C 5.553100 7.755948 2.871226 4.833461 6.673522 26 C 4.022959 4.382451 4.426895 11.345025 4.658974 27 C 4.396868 4.502868 5.181689 11.508514 4.787262 28 C 5.482432 5.080283 6.531169 12.821386 5.634396 29 C 6.175052 5.529960 7.207920 13.914756 6.305165 30 C 5.915524 5.427872 6.690447 13.789893 6.207732 31 C 4.908453 4.873119 5.365948 12.571721 5.433848 32 H 2.101074 2.151185 6.371499 9.685033 1.081949 33 H 3.232396 2.149346 6.170072 12.300205 3.147146 34 H 3.262994 5.058643 1.906681 8.162999 4.411168 35 H 5.086794 6.131017 3.322073 10.947748 6.144431 36 H 6.909616 8.932980 3.350807 7.717458 8.208696 37 H 6.923324 9.125841 4.073577 5.635902 8.126818 38 H 8.111525 10.342291 5.835944 3.493279 9.153686 39 H 6.646448 8.714779 4.891953 3.494492 7.516556 40 H 5.143459 7.243457 2.525525 5.647320 6.242268 41 H 4.188443 4.577597 4.923453 10.698691 4.595746 42 H 7.122899 6.256778 8.280926 14.915691 7.130774 43 H 6.712488 6.093378 7.452643 14.704488 6.974876 44 H 3.262899 3.954972 4.085794 10.978687 4.118102 45 H 2.525558 4.187328 2.767146 9.223510 3.752842 46 H 5.648036 6.985938 2.990068 9.638154 6.684025 47 H 6.642927 7.932702 3.470419 10.546514 7.753030 48 H 6.086548 6.954889 4.179178 11.326862 6.993619 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393181 1.554156 0.000000 14 C 4.798801 2.543804 1.566103 0.000000 15 C 5.901274 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969536 2.522563 1.504346 2.481244 17 C 7.214639 4.789591 4.817669 3.915578 4.672496 18 C 6.681404 4.387831 4.270034 3.670743 4.346643 19 C 10.395006 8.971958 8.927802 8.919859 9.263333 20 C 7.400792 5.369050 5.282675 4.933505 5.478244 21 C 8.387388 6.411965 6.528237 6.146276 6.769009 22 C 9.269619 7.492054 7.594797 7.344570 7.885154 23 C 9.276103 7.683371 7.628822 7.543310 7.934238 24 C 8.393883 6.839659 6.597715 6.598996 6.872936 25 C 7.415325 5.641186 5.342523 5.237032 5.562500 26 C 3.319374 2.518484 1.525002 2.538028 2.997899 27 C 3.752876 3.588086 2.534632 3.622767 3.664266 28 C 4.416877 4.729876 3.809715 4.770086 4.655179 29 C 4.715337 5.090188 4.354571 5.125929 5.093295 30 C 4.371715 4.400237 3.851725 4.424440 4.633988 31 C 3.675740 3.114046 2.564712 3.127951 3.614827 32 H 3.132262 4.460886 5.220195 6.637870 7.643572 33 H 1.081054 2.858611 3.601920 4.874267 5.925660 34 H 4.415371 2.666158 1.923663 2.470062 3.065418 35 H 4.905735 2.736072 2.168890 1.093359 2.154218 36 H 8.131727 5.747498 5.876960 4.951733 5.671621 37 H 8.626171 6.565075 6.820648 6.312888 7.046712 38 H 10.104685 8.352815 8.556352 8.275268 8.863505 39 H 8.646849 7.296790 6.938816 7.074676 7.214819 40 H 6.869998 5.155150 4.626905 4.613638 4.791275 41 H 4.048340 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176490 6.056579 43 H 5.012793 5.081097 4.701141 5.099711 5.346360 44 H 2.716864 1.091089 2.189668 2.811066 4.223249 45 H 3.299424 1.091275 2.177360 2.733008 4.179108 46 H 6.091901 4.227435 2.788685 2.170468 1.092470 47 H 6.849756 4.710493 3.514996 2.171235 1.092975 48 H 5.883047 4.241215 2.831611 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722654 3.028500 2.502837 3.717684 1.403242 22 C 5.979259 4.406265 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270246 1.428988 2.800894 24 C 5.545499 4.944599 3.764677 2.452393 2.425339 25 C 4.161960 3.764135 2.486920 3.718335 1.402660 26 C 3.865289 6.247892 5.756036 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365225 28 C 6.126772 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992577 8.553284 12.906812 9.546381 30 C 5.875480 8.224545 7.967915 12.730615 9.097343 31 C 4.534390 6.862924 6.616155 11.491487 7.769961 32 H 6.778143 7.957508 7.075119 8.929921 7.175025 33 H 5.731469 7.623113 7.225672 11.307608 8.093143 34 H 2.422940 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802785 5.702968 36 H 3.491694 1.080606 2.216050 6.607641 2.940760 37 H 4.829006 2.741397 2.729876 4.583035 2.163415 38 H 6.866384 5.069096 4.648070 2.675522 3.408055 39 H 6.187483 5.883561 4.634032 2.675960 3.408626 40 H 3.784548 4.035323 2.687870 4.592396 2.152636 41 H 4.887960 7.130612 6.268945 9.752240 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616397 43 H 6.521883 8.787650 8.671980 13.627039 9.876254 44 H 3.379678 5.139500 5.008749 9.885172 6.130643 45 H 2.556776 3.927381 3.540342 8.132689 4.485854 46 H 2.766980 4.796038 4.187496 8.573715 5.083857 47 H 2.690399 4.482062 4.395355 9.435936 5.582072 48 H 3.436364 5.706826 5.403154 10.241452 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036290 9.077195 9.030880 7.922132 6.712017 27 C 8.697893 9.605025 9.358668 8.136320 7.052373 28 C 10.081139 10.988230 10.717046 9.472504 8.413202 29 C 10.846613 11.853384 11.708249 10.518003 9.377264 30 C 10.332301 11.439238 11.457123 10.361431 9.131441 31 C 8.978980 10.109931 10.189648 9.146649 7.884812 32 H 7.951016 8.403074 8.135480 7.371846 6.861196 33 H 9.105958 10.073252 10.138280 9.240046 8.181371 34 H 5.102830 5.998509 5.846029 4.729591 3.535321 35 H 6.804435 8.074369 8.403164 7.546256 6.171278 36 H 2.932170 4.252793 5.275725 5.289057 4.292015 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247282 9.039783 8.662335 7.388221 6.405601 42 H 11.923669 12.919331 12.745113 11.534155 10.415418 43 H 11.065183 12.224318 12.324941 11.274791 10.012082 44 H 7.095165 8.253895 8.567171 7.790989 6.554621 45 H 5.426239 6.526812 6.825642 6.107226 4.917435 46 H 6.440598 7.428206 7.307464 6.150587 4.920006 47 H 6.779489 7.936316 8.091873 7.127226 5.814852 48 H 7.831907 8.934950 8.934957 7.822174 6.539960 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626986 5.615449 6.434945 7.196486 7.206214 33 H 3.175239 3.709709 4.123606 4.110873 3.623956 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059989 4.106899 36 H 7.302174 8.312334 9.600644 10.033419 9.220827 37 H 8.340688 9.143720 10.514353 11.166414 10.527610 38 H 10.055533 10.629035 12.014612 12.850506 12.390250 39 H 8.144220 8.173363 9.454807 10.592475 10.577913 40 H 5.893110 6.116801 7.454619 8.467351 8.313454 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997352 4.938182 4.996109 4.060386 45 H 3.463058 4.490893 5.717374 6.142636 5.438185 46 H 3.324179 3.653379 4.731823 5.436308 5.219637 47 H 4.007284 4.726372 5.636925 5.956814 5.402238 48 H 2.666387 3.192213 3.926267 4.231990 3.842702 31 32 33 34 35 31 C 0.000000 32 H 6.470721 0.000000 33 H 3.117092 4.163235 0.000000 34 H 4.434913 5.042218 4.992232 0.000000 35 H 2.835496 7.123682 4.774905 3.474303 0.000000 36 H 7.861107 8.762335 8.544115 5.215460 5.207898 37 H 9.150547 8.406441 9.278521 5.631192 6.818206 38 H 11.044701 9.158256 10.911251 7.022002 8.942653 39 H 9.440813 7.425670 9.519050 5.018911 8.084029 40 H 7.126576 6.496608 7.598480 2.751762 5.630504 41 H 3.369662 5.280079 4.272390 3.172680 4.523885 42 H 3.390750 7.977548 4.877949 6.933499 6.066763 43 H 2.136516 7.994243 4.119916 6.556854 4.579257 44 H 2.813415 5.156330 2.673276 3.645020 2.556166 45 H 4.109554 4.603390 3.784971 2.558646 3.023069 46 H 4.246816 7.427317 6.271305 2.645513 3.063039 47 H 4.425964 8.601979 6.839892 3.873593 2.512081 48 H 3.062078 7.887302 5.749811 3.741406 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312143 0.000000 38 H 4.712152 2.456456 0.000000 39 H 6.302993 4.960223 4.307014 0.000000 40 H 4.764249 4.301341 4.959151 2.472216 0.000000 41 H 8.207643 8.803821 10.085518 7.323660 5.425269 42 H 11.096167 12.249459 13.921839 11.567005 9.485160 43 H 9.734945 11.177546 13.144250 11.543276 9.235487 44 H 6.030382 7.107173 9.061174 8.306105 6.113367 45 H 4.832741 5.528931 7.345100 6.678389 4.606644 46 H 5.806953 6.876189 8.453100 6.377302 4.041513 47 H 5.372170 6.964960 8.864986 7.545924 5.158590 48 H 6.702974 8.111884 9.923966 8.087170 5.702647 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996542 4.538943 0.000000 45 H 4.566485 7.202007 6.089948 1.771773 0.000000 46 H 3.494492 6.390392 6.054167 4.766651 4.410677 47 H 4.896078 6.869821 5.981174 4.904677 4.824805 48 H 3.557384 5.128036 4.538486 4.413757 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610971163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000038 -0.000009 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000084 0.000000752 0.000000338 2 9 0.000000272 0.000001132 0.000000699 3 9 -0.000000505 0.000000329 -0.000000126 4 8 -0.000000126 -0.000000041 -0.000000240 5 7 0.000000629 0.000000005 0.000000146 6 7 0.000001018 -0.000000743 0.000000348 7 7 0.000000814 -0.000000592 0.000000354 8 7 -0.000000264 0.000000040 -0.000000032 9 7 -0.000000423 -0.000002065 -0.000001173 10 6 0.000000972 -0.000000814 0.000000164 11 6 0.000001140 0.000000025 0.000000478 12 6 0.000000427 -0.000000002 0.000000360 13 6 0.000000105 0.000000429 0.000000137 14 6 -0.000000231 0.000000653 0.000000200 15 6 -0.000000610 0.000000807 0.000000011 16 6 -0.000000025 0.000000493 0.000000009 17 6 0.000000040 0.000000306 0.000000064 18 6 -0.000000179 -0.000000077 0.000000104 19 6 -0.000000257 -0.000001809 -0.000000917 20 6 -0.000000202 -0.000000474 -0.000000212 21 6 -0.000000019 -0.000000585 -0.000000466 22 6 -0.000000043 -0.000001043 -0.000000536 23 6 -0.000000438 -0.000001234 -0.000000754 24 6 -0.000000477 -0.000001157 -0.000000875 25 6 -0.000000447 -0.000000769 -0.000000504 26 6 -0.000000029 0.000000519 0.000000300 27 6 -0.000000163 0.000000331 -0.000000076 28 6 -0.000000310 0.000000496 0.000000144 29 6 -0.000000132 0.000000906 0.000000332 30 6 0.000000126 0.000001097 0.000000429 31 6 0.000000083 0.000000946 0.000000497 32 1 0.000001041 -0.000001171 0.000000059 33 1 0.000000953 0.000000144 0.000000680 34 1 -0.000000199 -0.000000193 -0.000000064 35 1 -0.000000070 0.000000969 0.000000401 36 1 0.000000114 0.000000304 0.000000149 37 1 0.000000169 -0.000000396 -0.000000117 38 1 0.000000075 -0.000001152 -0.000000487 39 1 -0.000000630 -0.000001388 -0.000000943 40 1 -0.000000552 -0.000000626 -0.000000609 41 1 -0.000000344 0.000000029 -0.000000198 42 1 -0.000000181 0.000001022 0.000000383 43 1 0.000000184 0.000001395 0.000000753 44 1 0.000000646 0.000000496 0.000000522 45 1 0.000000541 0.000000071 0.000000431 46 1 -0.000000843 0.000000546 -0.000000235 47 1 -0.000000846 0.000001059 0.000000019 48 1 -0.000000722 0.000001030 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000058 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= 1.68D-11 DEPred=-2.85D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.06425357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729634D-03 Quartic linear search produced a step of -0.67563. Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 0.00000 2.73320 R10 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 -0.00000 0.00000 -0.00000 2.49901 R13 2.46624 0.00000 -0.00000 0.00000 -0.00000 2.46624 R14 2.60531 0.00000 -0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 -0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 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1.85589 -0.00000 0.00000 -0.00000 0.00000 1.85589 A3 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 -0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 -0.00000 0.00000 -0.00000 1.78784 A7 1.78491 0.00000 -0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 -0.00000 0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 0.00000 1.92850 A13 2.14612 -0.00000 -0.00000 0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 -0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 -0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 -0.00000 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0.00491 D101 -3.12904 0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D102 0.01328 0.00000 -0.00000 -0.00000 -0.00000 0.01328 D103 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 D110 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 -0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 -0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 -0.00000 0.00000 -0.00000 3.14024 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 0.000027 0.000004 NO Predicted change in Energy=-2.907735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979595 6.699423 2 9 0 -1.992925 10.817318 2.790002 3 9 0 2.391718 9.344660 -0.041142 4 8 0 1.083764 8.428163 4.480960 5 7 0 1.110817 11.214836 5.090536 6 7 0 2.125987 10.941471 5.938225 7 7 0 2.680508 12.652109 4.565137 8 7 0 -0.489387 7.380088 6.492350 9 7 0 3.766340 4.199563 11.972104 10 6 0 3.039771 11.828154 5.583318 11 6 0 1.458926 12.232376 4.281680 12 6 0 -0.109651 10.439075 5.114309 13 6 0 -0.053141 9.196324 4.182763 14 6 0 -1.352562 8.344648 4.379814 15 6 0 -1.369933 7.119551 3.456023 16 6 0 -1.475390 7.895772 5.810367 17 6 0 -2.183660 7.277674 8.054402 18 6 0 -0.864066 7.030346 7.772208 19 6 0 2.981159 4.681610 11.262029 20 6 0 0.123593 6.433524 8.681911 21 6 0 -0.110608 6.362697 10.063657 22 6 0 0.820006 5.786805 10.912810 23 6 0 2.016298 5.273472 10.389820 24 6 0 2.265869 5.345474 9.012168 25 6 0 1.325428 5.920774 8.171877 26 6 0 0.072056 9.645870 2.730914 27 6 0 1.188582 9.284522 1.974890 28 6 0 1.303365 9.709069 0.659850 29 6 0 0.339649 10.492823 0.044273 30 6 0 -0.778888 10.860407 0.785719 31 6 0 -0.891558 10.436088 2.100027 32 1 0 3.997571 11.885209 6.083296 33 1 0 0.800401 12.633050 3.523733 34 1 0 0.898004 7.980130 5.330228 35 1 0 -2.210838 8.979668 4.144134 36 1 0 -2.733855 7.070052 8.960983 37 1 0 -1.020695 6.776051 10.485696 38 1 0 0.630812 5.739499 11.979773 39 1 0 3.190796 4.948437 8.607671 40 1 0 1.513906 5.969622 7.105312 41 1 0 1.961099 8.671641 2.422043 42 1 0 0.462831 10.805713 -0.986426 43 1 0 -1.565313 11.471709 0.356970 44 1 0 -0.941789 11.087785 4.836464 45 1 0 -0.251478 10.115234 6.146730 46 1 0 -0.490351 6.497011 3.635662 47 1 0 -2.265417 6.519785 3.637634 48 1 0 -1.371621 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638884 4.246577 4.795845 0.000000 5 N 5.447163 3.883773 5.610025 2.852694 0.000000 6 N 5.939300 5.185765 6.194615 3.086514 1.350509 7 N 7.633143 5.325274 5.678066 4.516459 2.192197 8 N 2.556047 5.270916 7.405865 2.760245 4.385320 9 N 9.349189 12.699402 13.140764 9.010799 10.179481 10 C 7.219437 5.844009 6.182416 4.074445 2.083232 11 C 6.595990 4.017807 5.281647 3.827858 1.345665 12 C 4.088698 3.015326 5.833804 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715524 3.808567 5.597436 2.963712 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268818 17 C 1.714619 6.346603 9.525983 4.976863 5.927843 18 C 2.543212 6.359076 8.775228 4.071884 5.348036 19 C 8.188817 11.582904 12.241453 7.976193 9.179791 20 C 3.982842 7.642767 9.471577 4.748526 6.060820 21 C 4.699232 8.734576 10.828698 6.071176 7.054578 22 C 6.073791 9.959852 11.624013 6.958090 7.965360 23 C 6.764639 10.225719 11.203592 6.762862 8.012622 24 C 6.297182 9.316317 9.898068 5.606442 7.152815 25 C 4.981852 7.997011 8.961789 4.468586 6.129259 26 C 5.268038 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595436 4.078148 1.344878 4.036066 4.683523 29 C 7.844187 3.617350 2.352990 4.949820 5.155654 30 C 6.931970 2.343692 3.610253 4.800009 4.714664 31 C 5.611595 1.354404 4.068872 3.688157 3.682268 32 H 8.007350 6.918976 6.822162 4.796761 3.125431 33 H 6.776547 3.411439 5.104325 4.321765 2.136015 34 H 4.098937 4.781198 5.739751 0.978006 3.250549 35 H 2.845901 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257546 10.605828 6.040635 6.851357 37 H 4.423416 8.746472 11.360310 6.573817 7.304377 38 H 6.770046 10.822206 12.672821 7.979115 8.813133 39 H 7.122442 9.754999 9.734848 5.794637 7.480930 40 H 4.926432 7.376986 7.951934 3.621694 5.633301 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125091 43 H 7.374420 2.555528 4.510091 5.769582 5.443739 44 H 4.150522 2.316473 6.159691 3.361969 2.072170 45 H 3.497469 3.846191 6.772742 2.721005 2.044632 46 H 4.208444 4.651658 5.471226 2.630915 5.190210 47 H 3.463481 4.388795 6.572840 3.945899 5.962667 48 H 4.611360 3.467376 4.882058 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446441 0.000000 9 N 9.195204 11.291046 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976968 0.000000 11 C 2.203530 1.322417 5.676944 11.357502 2.087278 12 C 2.435019 3.603345 3.376478 10.049088 3.473956 13 C 3.297845 4.422838 2.970391 10.011488 4.295834 14 C 4.612206 5.903747 2.477551 10.051256 5.733745 15 C 5.743680 6.945892 3.172148 10.364905 6.792777 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039426 8.044852 2.306741 7.760519 7.355091 18 C 5.253647 7.379263 1.378673 6.862442 6.561261 19 C 8.261966 10.414779 6.486626 1.163221 9.128214 20 C 5.644377 7.883936 2.462906 5.393102 6.870765 21 C 6.556426 8.807994 3.732665 4.832395 7.737542 22 C 7.281667 9.533458 4.877860 3.510317 8.356359 23 C 7.207978 9.424032 5.089848 2.592210 8.192302 24 C 6.386226 8.563582 4.252126 3.510804 7.374353 25 C 5.553152 7.756010 2.871230 4.833460 6.673586 26 C 4.022942 4.382451 4.426894 11.345025 4.658960 27 C 4.396844 4.502874 5.181689 11.508516 4.787246 28 C 5.482405 5.080283 6.531169 12.821387 5.634374 29 C 6.175027 5.529951 7.207920 13.914757 6.305140 30 C 5.915504 5.427856 6.690446 13.789893 6.207709 31 C 4.908437 4.873107 5.365947 12.571721 5.433830 32 H 2.101074 2.151185 6.371517 9.685074 1.081949 33 H 3.232396 2.149346 6.170078 12.300222 3.147146 34 H 3.262997 5.058664 1.906681 8.162999 4.411181 35 H 5.086795 6.131014 3.322073 10.947747 6.144430 36 H 6.909632 8.932981 3.350806 7.717454 8.208710 37 H 6.923282 9.125787 4.073568 5.635903 8.126774 38 H 8.111496 10.342256 5.835939 3.493279 9.153658 39 H 6.646519 8.714875 4.891958 3.494492 7.516650 40 H 5.143542 7.243555 2.525534 5.647320 6.242366 41 H 4.188419 4.577612 4.923454 10.698694 4.595734 42 H 7.122872 6.256767 8.280926 14.915692 7.130747 43 H 6.712469 6.093358 7.452642 14.704487 6.974852 44 H 3.262903 3.954967 4.085786 10.978681 4.118102 45 H 2.525566 4.187328 2.767143 9.223503 3.752846 46 H 5.648031 6.985951 2.990066 9.638151 6.684027 47 H 6.642926 7.932708 3.470419 10.546512 7.753032 48 H 6.086537 6.954891 4.179177 11.326858 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969533 2.522562 1.504346 2.481244 17 C 7.214633 4.789584 4.817667 3.915578 4.672499 18 C 6.681406 4.387825 4.270032 3.670743 4.346644 19 C 10.395025 8.971955 8.927801 8.919858 9.263330 20 C 7.400800 5.369044 5.282673 4.933505 5.478244 21 C 8.387361 6.411935 6.528220 6.146271 6.769014 22 C 9.269600 7.492029 7.594783 7.344566 7.885158 23 C 9.276118 7.683367 7.628820 7.543309 7.934236 24 C 8.393932 6.839677 6.597728 6.598999 6.872929 25 C 7.415374 5.641208 5.342538 5.237035 5.562492 26 C 3.319382 2.518484 1.525002 2.538028 2.997900 27 C 3.752893 3.588085 2.534632 3.622767 3.664268 28 C 4.416891 4.729876 3.809715 4.770087 4.655181 29 C 4.715341 5.090188 4.354571 5.125929 5.093296 30 C 4.371711 4.400237 3.851725 4.424439 4.633989 31 C 3.675736 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220191 6.637872 7.643569 33 H 1.081054 2.858610 3.601935 4.874271 5.925674 34 H 4.415391 2.666158 1.923663 2.470062 3.065416 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131720 5.747492 5.876959 4.951734 5.671624 37 H 8.626113 6.565025 6.820620 6.312878 7.046720 38 H 10.104646 8.352778 8.556331 8.275261 8.863512 39 H 8.646926 7.296824 6.938839 7.074682 7.214808 40 H 6.870081 5.155196 4.626936 4.613646 4.791260 41 H 4.048365 3.828854 2.726278 3.862661 3.817575 42 H 5.548019 6.138496 5.438463 6.176490 6.056581 43 H 5.012781 5.081097 4.701141 5.099710 5.346361 44 H 2.716856 1.091089 2.189667 2.811061 4.223246 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091915 4.227434 2.788685 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406268 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452393 2.425339 25 C 4.161962 3.764131 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126772 8.529386 7.903097 11.853123 8.744971 29 C 6.579275 8.992576 8.553283 12.906813 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097341 31 C 4.534389 6.862921 6.616153 11.491486 7.769958 32 H 6.778155 7.957527 7.075141 8.929961 7.175052 33 H 5.731467 7.623099 7.225668 11.307623 8.093145 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264707 4.333195 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607637 2.940758 37 H 4.828999 2.741405 2.729875 4.583036 2.163414 38 H 6.866380 5.069100 4.648070 2.675522 3.408054 39 H 6.187486 5.883556 4.634032 2.675960 3.408626 40 H 3.784551 4.035315 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059202 9.629524 13.923766 10.616396 43 H 6.521881 8.787647 8.671978 13.627038 9.876252 44 H 3.379668 5.139485 5.008737 9.885165 6.130632 45 H 2.556778 3.927377 3.540336 8.132681 4.485846 46 H 2.766980 4.796040 4.187496 8.573712 5.083856 47 H 2.690401 4.482067 4.395357 9.435934 5.582074 48 H 3.436364 5.706828 5.403154 10.241449 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036275 9.077182 9.030879 7.922145 6.712031 27 C 8.697880 9.605014 9.358669 8.136334 7.052388 28 C 10.081126 10.988219 10.717047 9.472518 8.413216 29 C 10.846599 11.853372 11.708249 10.518016 9.377277 30 C 10.332285 11.439225 11.457122 10.361443 9.131454 31 C 8.978965 10.109917 10.189646 9.146660 7.884824 32 H 7.951009 8.403073 8.135517 7.371921 6.861268 33 H 9.105925 10.073227 10.138291 9.240091 8.181415 34 H 5.102817 5.998498 5.846028 4.729604 3.535337 35 H 6.804429 8.074365 8.403164 7.546259 6.171283 36 H 2.932178 4.252797 5.275721 5.289048 4.292005 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247270 9.039773 8.662336 7.388236 6.405618 42 H 11.923656 12.919320 12.745113 11.534169 10.415432 43 H 11.065168 12.224304 12.324940 11.274802 10.012094 44 H 7.095130 8.253865 8.567162 7.791002 6.554636 45 H 5.426205 6.526783 6.825634 6.107241 4.917454 46 H 6.440603 7.428210 7.307461 6.150578 4.919995 47 H 6.779502 7.936327 8.091872 7.127214 5.814839 48 H 7.831909 8.934951 8.934954 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626968 5.615425 6.434912 7.196453 7.206185 33 H 3.175262 3.709749 4.123647 4.110901 3.623967 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302173 8.312334 9.600643 10.033419 9.220825 37 H 8.340660 9.143695 10.514328 11.166389 10.527582 38 H 10.055513 10.629017 12.014594 12.850487 12.390230 39 H 8.144243 8.173388 9.454833 10.592499 10.577935 40 H 5.893140 6.116832 7.454648 8.467378 8.313479 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192212 3.926268 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470700 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042229 4.992255 0.000000 35 H 2.835495 7.123683 4.774899 3.474304 0.000000 36 H 7.861105 8.762357 8.544097 5.215460 5.207899 37 H 9.150519 8.406403 9.278457 5.631169 6.818195 38 H 11.044680 9.158234 10.911206 7.021985 8.942646 39 H 9.440835 7.425776 9.519122 5.018933 8.084036 40 H 7.126602 6.496713 7.598557 2.751800 5.630513 41 H 3.369662 5.280058 4.272435 3.172681 4.523885 42 H 3.390750 7.977511 4.877976 6.933499 6.066761 43 H 2.136516 7.994214 4.119915 6.556854 4.579255 44 H 2.813418 5.156331 2.673263 3.645018 2.556161 45 H 4.109556 4.603395 3.784965 2.558643 3.023077 46 H 4.246819 7.427317 6.271327 2.645510 3.063039 47 H 4.425964 8.601980 6.839900 3.873592 2.512081 48 H 3.062080 7.887292 5.749827 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312164 0.000000 38 H 4.712160 2.456458 0.000000 39 H 6.302981 4.960223 4.307014 0.000000 40 H 4.764235 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803799 10.085501 7.323688 5.425302 42 H 11.096166 12.249433 13.921820 11.567029 9.485187 43 H 9.734942 11.177517 13.144228 11.543297 9.235511 44 H 6.030367 7.107116 9.061131 8.306133 6.113404 45 H 4.832737 5.528876 7.345059 6.678419 4.606687 46 H 5.806955 6.876198 8.453107 6.377288 4.041492 47 H 5.372176 6.964981 8.865003 7.545904 5.158562 48 H 6.702977 8.111889 9.923970 8.087161 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996547 4.538947 0.000000 45 H 4.566482 7.202008 6.089951 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766647 4.410676 47 H 4.896079 6.869822 5.981175 4.904672 4.824808 48 H 3.557383 5.128038 4.538489 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608549551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-11457.chk" B after Tr= -0.000009 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000029 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000739 0.000000350 2 9 0.000000296 0.000001125 0.000000698 3 9 -0.000000500 0.000000321 -0.000000117 4 8 -0.000000114 -0.000000057 -0.000000123 5 7 0.000000657 -0.000000142 0.000000300 6 7 0.000000848 -0.000000627 0.000000271 7 7 0.000001020 -0.000000631 0.000000451 8 7 -0.000000172 0.000000019 -0.000000099 9 7 -0.000000388 -0.000002088 -0.000001148 10 6 0.000001000 -0.000000713 0.000000118 11 6 0.000001054 -0.000000055 0.000000412 12 6 0.000000458 0.000000142 0.000000361 13 6 -0.000000004 0.000000302 0.000000147 14 6 -0.000000169 0.000000699 0.000000190 15 6 -0.000000674 0.000000816 -0.000000007 16 6 -0.000000164 0.000000474 0.000000089 17 6 -0.000000020 0.000000326 0.000000138 18 6 -0.000000187 -0.000000036 -0.000000032 19 6 -0.000000465 -0.000001671 -0.000001076 20 6 -0.000000177 -0.000000471 -0.000000294 21 6 -0.000000036 -0.000000668 -0.000000302 22 6 -0.000000027 -0.000001060 -0.000000544 23 6 -0.000000263 -0.000001329 -0.000000734 24 6 -0.000000460 -0.000001172 -0.000000703 25 6 -0.000000385 -0.000000704 -0.000000545 26 6 -0.000000047 0.000000531 0.000000242 27 6 -0.000000199 0.000000321 -0.000000023 28 6 -0.000000286 0.000000518 0.000000061 29 6 -0.000000134 0.000000891 0.000000345 30 6 0.000000096 0.000001093 0.000000496 31 6 0.000000099 0.000000933 0.000000467 32 1 0.000001030 -0.000001180 0.000000070 33 1 0.000000932 0.000000172 0.000000625 34 1 -0.000000181 -0.000000144 -0.000000158 35 1 -0.000000043 0.000000970 0.000000415 36 1 0.000000057 0.000000334 0.000000145 37 1 0.000000152 -0.000000429 -0.000000112 38 1 0.000000046 -0.000001153 -0.000000508 39 1 -0.000000644 -0.000001358 -0.000000972 40 1 -0.000000534 -0.000000626 -0.000000598 41 1 -0.000000347 0.000000027 -0.000000186 42 1 -0.000000182 0.000001029 0.000000372 43 1 0.000000191 0.000001395 0.000000742 44 1 0.000000664 0.000000504 0.000000583 45 1 0.000000550 0.000000016 0.000000367 46 1 -0.000000828 0.000000542 -0.000000229 47 1 -0.000000824 0.000001064 0.000000015 48 1 -0.000000720 0.000001011 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000024 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= -2.46D-11 DEPred=-2.91D-11 R= 8.45D-01 Trust test= 8.45D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.74572168D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 -0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 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0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.271289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979604 6.699426 2 9 0 -1.992928 10.817313 2.789999 3 9 0 2.391721 9.344664 -0.041141 4 8 0 1.083764 8.428165 4.480961 5 7 0 1.110814 11.214837 5.090537 6 7 0 2.125980 10.941476 5.938232 7 7 0 2.680506 12.652110 4.565141 8 7 0 -0.489387 7.380085 6.492349 9 7 0 3.766339 4.199554 11.972100 10 6 0 3.039765 11.828159 5.583327 11 6 0 1.458926 12.232374 4.281679 12 6 0 -0.109654 10.439076 5.114307 13 6 0 -0.053141 9.196325 4.182762 14 6 0 -1.352562 8.344646 4.379813 15 6 0 -1.369930 7.119549 3.456024 16 6 0 -1.475389 7.895773 5.810366 17 6 0 -2.183656 7.277685 8.054406 18 6 0 -0.864064 7.030349 7.772209 19 6 0 2.981159 4.681603 11.262026 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110604 6.362702 10.063658 22 6 0 0.820010 5.786808 10.912809 23 6 0 2.016298 5.273468 10.389817 24 6 0 2.265866 5.345465 9.012165 25 6 0 1.325426 5.920768 8.171875 26 6 0 0.072055 9.645870 2.730913 27 6 0 1.188584 9.284524 1.974890 28 6 0 1.303367 9.709070 0.659850 29 6 0 0.339649 10.492822 0.044272 30 6 0 -0.778889 10.860404 0.785717 31 6 0 -0.891559 10.436086 2.100025 32 1 0 3.997562 11.885215 6.083310 33 1 0 0.800405 12.633045 3.523727 34 1 0 0.898004 7.980131 5.330228 35 1 0 -2.210838 8.979665 4.144132 36 1 0 -2.733850 7.070068 8.960988 37 1 0 -1.020688 6.776062 10.485698 38 1 0 0.630819 5.739505 11.979773 39 1 0 3.190790 4.948423 8.607666 40 1 0 1.513901 5.969613 7.105310 41 1 0 1.961102 8.671645 2.422044 42 1 0 0.462832 10.805712 -0.986427 43 1 0 -1.565315 11.471704 0.356967 44 1 0 -0.941792 11.087785 4.836459 45 1 0 -0.251484 10.115236 6.146728 46 1 0 -0.490348 6.497009 3.635663 47 1 0 -2.265414 6.519781 3.637634 48 1 0 -1.371618 7.427555 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447154 3.883776 5.610026 2.852693 0.000000 6 N 5.939287 5.185768 6.194621 3.086516 1.350509 7 N 7.633133 5.325280 5.678066 4.516456 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385322 9 N 9.349189 12.699404 13.140764 9.010800 10.179485 10 C 7.219425 5.844013 6.182422 4.074445 2.083232 11 C 6.595983 4.017811 5.281642 3.827854 1.345665 12 C 4.088690 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715529 3.808566 5.597439 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346600 9.525983 4.976861 5.927835 18 C 2.543212 6.359076 8.775228 4.071884 5.348032 19 C 8.188817 11.582906 12.241452 7.976194 9.179794 20 C 3.982842 7.642768 9.471577 4.748526 6.060819 21 C 4.699232 8.734576 10.828697 6.071174 7.054574 22 C 6.073791 9.959852 11.624011 6.958089 7.965358 23 C 6.764639 10.225720 11.203592 6.762863 8.012624 24 C 6.297182 9.316319 9.898070 5.606444 7.152821 25 C 4.981851 7.997013 8.961790 4.468589 6.129264 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683524 29 C 7.844186 3.617350 2.352990 4.949820 5.155656 30 C 6.931968 2.343692 3.610253 4.800010 4.714666 31 C 5.611593 1.354404 4.068872 3.688157 3.682270 32 H 8.007337 6.918980 6.822171 4.796763 3.125431 33 H 6.776542 3.411444 5.104314 4.321760 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250548 35 H 2.845900 2.293057 6.231636 3.357381 4.114006 36 H 2.448586 7.257543 10.605828 6.040633 6.851346 37 H 4.423416 8.746471 11.360308 6.573814 7.304368 38 H 6.770046 10.822206 12.672818 7.979113 8.813129 39 H 7.122442 9.755002 9.734851 5.794641 7.480939 40 H 4.926431 7.376988 7.951937 3.621699 5.633309 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994216 6.125093 43 H 7.374417 2.555528 4.510091 5.769582 5.443742 44 H 4.150515 2.316472 6.159688 3.361969 2.072170 45 H 3.497458 3.846189 6.772742 2.721006 2.044632 46 H 4.208449 4.651658 5.471229 2.630916 5.190210 47 H 3.463489 4.388794 6.572842 3.945900 5.962667 48 H 4.611364 3.467375 4.882060 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446441 0.000000 9 N 9.195208 11.291047 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976970 0.000000 11 C 2.203530 1.322417 5.676944 11.357505 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297847 4.422838 2.970392 10.011489 4.295835 14 C 4.612206 5.903747 2.477550 10.051255 5.733745 15 C 5.743681 6.945892 3.172146 10.364901 6.792778 16 C 4.718317 6.437763 1.305080 8.894082 5.991813 17 C 6.039414 8.044842 2.306741 7.760519 7.355078 18 C 5.253641 7.379258 1.378673 6.862442 6.561254 19 C 8.261968 10.414779 6.486625 1.163221 9.128215 20 C 5.644373 7.883933 2.462906 5.393102 6.870761 21 C 6.556418 8.807987 3.732665 4.832395 7.737532 22 C 7.281661 9.533452 4.877860 3.510317 8.356352 23 C 7.207979 9.424032 5.089848 2.592210 8.192301 24 C 6.386233 8.563586 4.252125 3.510804 7.374359 25 C 5.553158 7.756013 2.871230 4.833460 6.673590 26 C 4.022946 4.382452 4.426895 11.345026 4.658964 27 C 4.396849 4.502874 5.181690 11.508516 4.787250 28 C 5.482411 5.080285 6.531170 12.821388 5.634380 29 C 6.175033 5.529954 7.207921 13.914758 6.305147 30 C 5.915509 5.427862 6.690447 13.789894 6.207715 31 C 4.908441 4.873112 5.365948 12.571722 5.433836 32 H 2.101074 2.151185 6.371516 9.685076 1.081949 33 H 3.232397 2.149346 6.170079 12.300225 3.147146 34 H 3.262998 5.058661 1.906682 8.163000 4.411181 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909616 8.932968 3.350806 7.717454 8.208694 37 H 6.923268 9.125775 4.073569 5.635903 8.126759 38 H 8.111487 10.342248 5.835939 3.493278 9.153647 39 H 6.646532 8.714883 4.891958 3.494492 7.516662 40 H 5.143553 7.243562 2.525533 5.647320 6.242376 41 H 4.188424 4.577610 4.923455 10.698694 4.595737 42 H 7.122879 6.256771 8.280926 14.915693 7.130754 43 H 6.712474 6.093364 7.452642 14.704489 6.974859 44 H 3.262902 3.954968 4.085790 10.978688 4.118101 45 H 2.525565 4.187328 2.767146 9.223510 3.752845 46 H 5.648033 6.985951 2.990063 9.638146 6.684029 47 H 6.642927 7.932708 3.470417 10.546507 7.753032 48 H 6.086540 6.954893 4.179175 11.326854 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393189 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901281 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214626 4.789578 4.817665 3.915578 4.672502 18 C 6.681403 4.387824 4.270032 3.670743 4.346644 19 C 10.395027 8.971960 8.927803 8.919858 9.263327 20 C 7.400798 5.369045 5.282674 4.933505 5.478243 21 C 8.387357 6.411934 6.528220 6.146271 6.769014 22 C 9.269597 7.492030 7.594783 7.344565 7.885156 23 C 9.276119 7.683371 7.628821 7.543308 7.934233 24 C 8.393936 6.839683 6.597730 6.598999 6.872925 25 C 7.415377 5.641213 5.342541 5.237035 5.562488 26 C 3.319381 2.518484 1.525002 2.538029 2.997901 27 C 3.752890 3.588085 2.534632 3.622768 3.664269 28 C 4.416888 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093298 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460887 5.220193 6.637872 7.643571 33 H 1.081054 2.858610 3.601933 4.874271 5.925672 34 H 4.415389 2.666160 1.923663 2.470061 3.065415 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131710 5.747484 5.876956 4.951734 5.671628 37 H 8.626105 6.565021 6.820618 6.312878 7.046721 38 H 10.104641 8.352778 8.556330 8.275261 8.863511 39 H 8.646934 7.296833 6.938843 7.074681 7.214803 40 H 6.870087 5.155204 4.626940 4.613645 4.791255 41 H 4.048360 3.828854 2.726278 3.862662 3.817577 42 H 5.548019 6.138495 5.438463 6.176491 6.056582 43 H 5.012785 5.081097 4.701141 5.099710 5.346362 44 H 2.716857 1.091089 2.189667 2.811062 4.223246 45 H 3.299422 1.091275 2.177361 2.733010 4.179109 46 H 6.091914 4.227435 2.788686 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028504 2.502837 3.717684 1.403242 22 C 5.979257 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452392 2.425339 25 C 4.161962 3.764131 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290127 6.762854 27 C 4.871987 7.236016 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992575 8.553283 12.906813 9.546380 30 C 5.875479 8.224542 7.967913 12.730616 9.097341 31 C 4.534389 6.862920 6.616152 11.491487 7.769959 32 H 6.778151 7.957513 7.075133 8.929961 7.175046 33 H 5.731467 7.623094 7.225667 11.307625 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607637 2.940758 37 H 4.828999 2.741406 2.729875 4.583036 2.163414 38 H 6.866380 5.069100 4.648070 2.675522 3.408054 39 H 6.187486 5.883556 4.634031 2.675960 3.408626 40 H 3.784551 4.035315 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787645 8.671978 13.627039 9.876252 44 H 3.379669 5.139482 5.008738 9.885171 6.130635 45 H 2.556775 3.927368 3.540334 8.132688 4.485848 46 H 2.766980 4.796043 4.187496 8.573707 5.083854 47 H 2.690401 4.482072 4.395358 9.435930 5.582072 48 H 3.436364 5.706831 5.403154 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036274 9.077182 9.030880 7.922147 6.712033 27 C 8.697879 9.605013 9.358669 8.136336 7.052390 28 C 10.081125 10.988218 10.717047 9.472519 8.413218 29 C 10.846599 11.853371 11.708250 10.518018 9.377279 30 C 10.332285 11.439224 11.457123 10.361445 9.131455 31 C 8.978964 10.109917 10.189648 9.146663 7.884826 32 H 7.950997 8.403063 8.135515 7.371926 6.861271 33 H 9.105923 10.073226 10.138292 9.240095 8.181418 34 H 5.102816 5.998497 5.846029 4.729606 3.535340 35 H 6.804430 8.074365 8.403164 7.546259 6.171282 36 H 2.932178 4.252797 5.275721 5.289048 4.292005 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247269 9.039772 8.662336 7.388238 6.405620 42 H 11.923655 12.919319 12.745114 11.534170 10.415433 43 H 11.065167 12.224305 12.324941 11.274804 10.012096 44 H 7.095131 8.253868 8.567168 7.791009 6.554643 45 H 5.426205 6.526785 6.825640 6.107249 4.917461 46 H 6.440602 7.428208 7.307457 6.150572 4.919990 47 H 6.779503 7.936326 8.091868 7.127208 5.814833 48 H 7.831909 8.934950 8.934951 7.822164 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626974 5.615431 6.434921 7.196462 7.206193 33 H 3.175258 3.709741 4.123638 4.110895 3.623966 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340659 9.143693 10.514326 11.166387 10.527581 38 H 10.055512 10.629015 12.014592 12.850486 12.390229 39 H 8.144246 8.173391 9.454835 10.592501 10.577938 40 H 5.893143 6.116835 7.454651 8.467381 8.313482 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996111 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324183 3.653384 4.731829 5.436313 5.219642 47 H 4.007285 4.726375 5.636928 5.956816 5.402239 48 H 2.666388 3.192214 3.926270 4.231993 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470706 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042229 4.992252 0.000000 35 H 2.835495 7.123683 4.774900 3.474304 0.000000 36 H 7.861102 8.762339 8.544091 5.215458 5.207899 37 H 9.150518 8.406385 9.278452 5.631167 6.818195 38 H 11.044679 9.158220 10.911204 7.021983 8.942646 39 H 9.440838 7.425789 9.519128 5.018937 8.084036 40 H 7.126605 6.496723 7.598562 2.751805 5.630512 41 H 3.369662 5.280064 4.272425 3.172681 4.523886 42 H 3.390750 7.977520 4.877971 6.933499 6.066762 43 H 2.136516 7.994222 4.119917 6.556854 4.579255 44 H 2.813416 5.156331 2.673265 3.645020 2.556162 45 H 4.109556 4.603394 3.784966 2.558645 3.023074 46 H 4.246820 7.427319 6.271324 2.645509 3.063039 47 H 4.425964 8.601981 6.839899 3.873591 2.512080 48 H 3.062080 7.887296 5.749824 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312164 0.000000 38 H 4.712160 2.456458 0.000000 39 H 6.302981 4.960223 4.307014 0.000000 40 H 4.764235 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803797 10.085499 7.323691 5.425306 42 H 11.096166 12.249432 13.921819 11.567032 9.485189 43 H 9.734940 11.177516 13.144228 11.543300 9.235513 44 H 6.030362 7.107115 9.061133 8.306143 6.113412 45 H 4.832727 5.528872 7.345059 6.678430 4.606697 46 H 5.806960 6.876199 8.453106 6.377281 4.041486 47 H 5.372183 6.964984 8.865003 7.545896 5.158554 48 H 6.702981 8.111890 9.923969 8.087156 5.702630 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566482 7.202007 6.089950 1.771774 0.000000 46 H 3.494498 6.390398 6.054171 4.766648 4.410676 47 H 4.896081 6.869823 5.981175 4.904673 4.824806 48 H 3.557385 5.128039 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609018927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2824 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1618 1399. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 2 cycles NFock= 2 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 0.000000059 0.000000721 0.000000368 2 9 0.000000325 0.000001121 0.000000679 3 9 -0.000000475 0.000000301 -0.000000137 4 8 -0.000000161 -0.000000044 -0.000000135 5 7 0.000000656 -0.000000211 0.000000368 6 7 0.000000803 -0.000000636 0.000000214 7 7 0.000001107 -0.000000597 0.000000450 8 7 -0.000000092 0.000000074 -0.000000111 9 7 -0.000000374 -0.000002100 -0.000001136 10 6 0.000000977 -0.000000715 0.000000077 11 6 0.000000971 -0.000000076 0.000000447 12 6 0.000000495 0.000000198 0.000000333 13 6 0.000000048 0.000000320 0.000000189 14 6 -0.000000185 0.000000610 0.000000194 15 6 -0.000000687 0.000000849 -0.000000008 16 6 -0.000000278 0.000000553 0.000000109 17 6 -0.000000033 0.000000336 0.000000064 18 6 -0.000000198 -0.000000065 0.000000009 19 6 -0.000000487 -0.000001647 -0.000001103 20 6 -0.000000180 -0.000000462 -0.000000349 21 6 -0.000000025 -0.000000645 -0.000000257 22 6 -0.000000013 -0.000001076 -0.000000540 23 6 -0.000000256 -0.000001335 -0.000000696 24 6 -0.000000461 -0.000001156 -0.000000695 25 6 -0.000000369 -0.000000749 -0.000000576 26 6 -0.000000019 0.000000528 0.000000214 27 6 -0.000000233 0.000000321 0.000000017 28 6 -0.000000306 0.000000538 0.000000049 29 6 -0.000000120 0.000000881 0.000000333 30 6 0.000000069 0.000001101 0.000000551 31 6 0.000000108 0.000000924 0.000000455 32 1 0.000001047 -0.000001193 0.000000076 33 1 0.000000929 0.000000189 0.000000628 34 1 -0.000000178 -0.000000146 -0.000000156 35 1 -0.000000028 0.000000963 0.000000417 36 1 0.000000030 0.000000303 0.000000150 37 1 0.000000144 -0.000000447 -0.000000116 38 1 0.000000030 -0.000001162 -0.000000520 39 1 -0.000000638 -0.000001341 -0.000000977 40 1 -0.000000526 -0.000000615 -0.000000583 41 1 -0.000000364 0.000000024 -0.000000179 42 1 -0.000000180 0.000001031 0.000000361 43 1 0.000000190 0.000001403 0.000000737 44 1 0.000000670 0.000000461 0.000000627 45 1 0.000000565 0.000000076 0.000000340 46 1 -0.000000820 0.000000542 -0.000000225 47 1 -0.000000817 0.000001054 0.000000003 48 1 -0.000000719 0.000000997 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000024 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= -5.00D-12 DEPred=-1.27D-12 R= 3.93D+00 Trust test= 3.93D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-8.56491567D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000010 0.000004 NO Predicted change in Energy=-2.243038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979593 6.699422 2 9 0 -1.992924 10.817321 2.790005 3 9 0 2.391715 9.344660 -0.041145 4 8 0 1.083763 8.428159 4.480958 5 7 0 1.110819 11.214833 5.090537 6 7 0 2.125991 10.941466 5.938224 7 7 0 2.680511 12.652105 4.565138 8 7 0 -0.489388 7.380086 6.492349 9 7 0 3.766342 4.199573 11.972106 10 6 0 3.039775 11.828148 5.583316 11 6 0 1.458928 12.232373 4.281681 12 6 0 -0.109649 10.439072 5.114310 13 6 0 -0.053141 9.196322 4.182762 14 6 0 -1.352563 8.344647 4.379813 15 6 0 -1.369935 7.119551 3.456021 16 6 0 -1.475391 7.895771 5.810365 17 6 0 -2.183661 7.277673 8.054401 18 6 0 -0.864067 7.030345 7.772207 19 6 0 2.981161 4.681617 11.262031 20 6 0 0.123592 6.433524 8.681911 21 6 0 -0.110612 6.362692 10.063656 22 6 0 0.820003 5.786802 10.912809 23 6 0 2.016299 5.273477 10.389821 24 6 0 2.265872 5.345483 9.012170 25 6 0 1.325431 5.920781 8.171878 26 6 0 0.072055 9.645870 2.730914 27 6 0 1.188581 9.284521 1.974888 28 6 0 1.303363 9.709069 0.659849 29 6 0 0.339648 10.492826 0.044274 30 6 0 -0.778888 10.860411 0.785721 31 6 0 -0.891558 10.436091 2.100029 32 1 0 3.997576 11.885200 6.083293 33 1 0 0.800402 12.633049 3.523737 34 1 0 0.898003 7.980127 5.330225 35 1 0 -2.210838 8.979668 4.144134 36 1 0 -2.733856 7.070052 8.960982 37 1 0 -1.020702 6.776040 10.485694 38 1 0 0.630807 5.739493 11.979772 39 1 0 3.190802 4.948452 8.607674 40 1 0 1.513912 5.969633 7.105314 41 1 0 1.961097 8.671638 2.422040 42 1 0 0.462830 10.805717 -0.986425 43 1 0 -1.565312 11.471715 0.356974 44 1 0 -0.941787 11.087782 4.836468 45 1 0 -0.251475 10.115229 6.146731 46 1 0 -0.490354 6.497010 3.635659 47 1 0 -2.265420 6.519785 3.637632 48 1 0 -1.371623 7.427559 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447164 3.883772 5.610026 2.852694 0.000000 6 N 5.939302 5.185764 6.194614 3.086514 1.350509 7 N 7.633144 5.325272 5.678066 4.516459 2.192197 8 N 2.556046 5.270916 7.405866 2.760246 4.385319 9 N 9.349189 12.699399 13.140765 9.010798 10.179473 10 C 7.219439 5.844007 6.182415 4.074445 2.083232 11 C 6.595991 4.017805 5.281648 3.827858 1.345665 12 C 4.088698 3.015326 5.833804 2.422630 1.446345 13 C 4.036805 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439854 3.848551 15 C 3.715524 3.808569 5.597436 2.963712 5.059359 16 C 1.737195 4.233896 7.161980 2.932581 4.268818 17 C 1.714619 6.346602 9.525983 4.976864 5.927843 18 C 2.543212 6.359076 8.775228 4.071885 5.348034 19 C 8.188817 11.582901 12.241454 7.976192 9.179783 20 C 3.982842 7.642766 9.471578 4.748526 6.060817 21 C 4.699232 8.734576 10.828701 6.071178 7.054579 22 C 6.073791 9.959851 11.624015 6.958092 7.965359 23 C 6.764639 10.225716 11.203593 6.762862 8.012616 24 C 6.297182 9.316314 9.898068 5.606439 7.152805 25 C 4.981852 7.997009 8.961788 4.468584 6.129250 26 C 5.268038 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595436 4.078148 1.344878 4.036066 4.683523 29 C 7.844187 3.617350 2.352990 4.949820 5.155654 30 C 6.931970 2.343692 3.610253 4.800009 4.714663 31 C 5.611595 1.354404 4.068872 3.688158 3.682267 32 H 8.007352 6.918974 6.822160 4.796761 3.125431 33 H 6.776547 3.411437 5.104327 4.321766 2.136015 34 H 4.098938 4.781198 5.739751 0.978006 3.250548 35 H 2.845901 2.293059 6.231634 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040636 6.851356 37 H 4.423415 8.746474 11.360314 6.573822 7.304382 38 H 6.770045 10.822205 12.672824 7.979117 8.813134 39 H 7.122443 9.754994 9.734847 5.794632 7.480916 40 H 4.926433 7.376983 7.951932 3.621688 5.633288 41 H 6.560960 4.513716 2.589530 2.251253 3.783079 42 H 8.877647 4.504696 2.597853 5.994215 6.125090 43 H 7.374420 2.555528 4.510091 5.769582 5.443738 44 H 4.150520 2.316473 6.159693 3.361969 2.072170 45 H 3.497470 3.846191 6.772742 2.721004 2.044632 46 H 4.208444 4.651659 5.471225 2.630915 5.190209 47 H 3.463480 4.388797 6.572839 3.945899 5.962667 48 H 4.611359 3.467378 4.882057 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446440 0.000000 9 N 9.195195 11.291037 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976959 0.000000 11 C 2.203530 1.322417 5.676942 11.357494 2.087278 12 C 2.435019 3.603345 3.376476 10.049081 3.473956 13 C 3.297845 4.422838 2.970390 10.011485 4.295834 14 C 4.612206 5.903747 2.477551 10.051256 5.733745 15 C 5.743680 6.945891 3.172149 10.364908 6.792777 16 C 4.718321 6.437765 1.305080 8.894082 5.991816 17 C 6.039427 8.044852 2.306741 7.760519 7.355091 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261957 10.414771 6.486625 1.163221 9.128206 20 C 5.644374 7.883933 2.462906 5.393102 6.870763 21 C 6.556428 8.807996 3.732666 4.832395 7.737545 22 C 7.281666 9.533457 4.877861 3.510316 8.356360 23 C 7.207971 9.424026 5.089848 2.592209 8.192295 24 C 6.386214 8.563571 4.252125 3.510803 7.374341 25 C 5.553141 7.756000 2.871229 4.833460 6.673576 26 C 4.022941 4.382450 4.426894 11.345023 4.658959 27 C 4.396843 4.502874 5.181690 11.508515 4.787245 28 C 5.482404 5.080283 6.531170 12.821388 5.634372 29 C 6.175025 5.529949 7.207921 13.914756 6.305137 30 C 5.915503 5.427854 6.690447 13.789891 6.207707 31 C 4.908436 4.873105 5.365947 12.571719 5.433829 32 H 2.101074 2.151185 6.371517 9.685064 1.081949 33 H 3.232397 2.149346 6.170076 12.300214 3.147145 34 H 3.262996 5.058663 1.906682 8.162998 4.411180 35 H 5.086796 6.131013 3.322073 10.947747 6.144430 36 H 6.909633 8.932980 3.350806 7.717454 8.208710 37 H 6.923289 9.125794 4.073570 5.635903 8.126782 38 H 8.111498 10.342258 5.835940 3.493278 9.153661 39 H 6.646503 8.714859 4.891957 3.494491 7.516633 40 H 5.143526 7.243541 2.525533 5.647320 6.242351 41 H 4.188419 4.577613 4.923455 10.698694 4.595734 42 H 7.122871 6.256765 8.280926 14.915692 7.130744 43 H 6.712468 6.093355 7.452642 14.704485 6.974849 44 H 3.262903 3.954968 4.085783 10.978673 4.118102 45 H 2.525566 4.187328 2.767140 9.223494 3.752846 46 H 5.648030 6.985950 2.990068 9.638155 6.684026 47 H 6.642926 7.932707 3.470421 10.546516 7.753032 48 H 6.086537 6.954891 4.179178 11.326862 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969533 2.522562 1.504346 2.481245 17 C 7.214632 4.789583 4.817667 3.915578 4.672499 18 C 6.681405 4.387822 4.270032 3.670743 4.346645 19 C 10.395017 8.971949 8.927799 8.919858 9.263333 20 C 7.400797 5.369040 5.282672 4.933505 5.478246 21 C 8.387362 6.411935 6.528222 6.146272 6.769015 22 C 9.269599 7.492027 7.594784 7.344566 7.885159 23 C 9.276112 7.683361 7.628819 7.543309 7.934239 24 C 8.393922 6.839669 6.597724 6.598999 6.872933 25 C 7.415365 5.641200 5.342535 5.237035 5.562496 26 C 3.319381 2.518484 1.525002 2.538028 2.997900 27 C 3.752894 3.588086 2.534632 3.622767 3.664267 28 C 4.416892 4.729876 3.809715 4.770086 4.655181 29 C 4.715340 5.090189 4.354571 5.125929 5.093297 30 C 4.371709 4.400237 3.851725 4.424440 4.633991 31 C 3.675734 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460887 5.220190 6.637872 7.643569 33 H 1.081054 2.858610 3.601936 4.874271 5.925674 34 H 4.415391 2.666158 1.923663 2.470062 3.065416 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131719 5.747490 5.876959 4.951734 5.671624 37 H 8.626118 6.565028 6.820623 6.312879 7.046720 38 H 10.104646 8.352778 8.556332 8.275262 8.863513 39 H 8.646913 7.296813 6.938834 7.074681 7.214813 40 H 6.870068 5.155185 4.626931 4.613645 4.791265 41 H 4.048367 3.828855 2.726278 3.862660 3.817573 42 H 5.548018 6.138496 5.438463 6.176490 6.056582 43 H 5.012779 5.081097 4.701141 5.099711 5.346363 44 H 2.716857 1.091089 2.189668 2.811061 4.223246 45 H 3.299422 1.091275 2.177360 2.733012 4.179110 46 H 6.091915 4.227434 2.788685 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944596 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550083 10.519082 7.365225 28 C 6.126773 8.529386 7.903098 11.853123 8.744972 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730614 9.097341 31 C 4.534389 6.862921 6.616152 11.491484 7.769958 32 H 6.778156 7.957529 7.075141 8.929952 7.175050 33 H 5.731467 7.623097 7.225666 11.307616 8.093142 34 H 2.422942 4.172677 3.157571 7.099720 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491694 1.080606 2.216049 6.607637 2.940758 37 H 4.829000 2.741404 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648069 2.675522 3.408054 39 H 6.187486 5.883557 4.634032 2.675960 3.408626 40 H 3.784551 4.035317 2.687869 4.592396 2.152636 41 H 4.887961 7.130614 6.268946 9.752243 6.897214 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787646 8.671978 13.627036 9.876251 44 H 3.379667 5.139482 5.008733 9.885157 6.130627 45 H 2.556777 3.927375 3.540333 8.132673 4.485841 46 H 2.766980 4.796041 4.187498 8.573716 5.083859 47 H 2.690401 4.482068 4.395359 9.435938 5.582076 48 H 3.436364 5.706829 5.403155 10.241452 6.526130 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036276 9.077183 9.030878 7.922143 6.712029 27 C 8.697882 9.605015 9.358669 8.136333 7.052387 28 C 10.081128 10.988221 10.717047 9.472517 8.413216 29 C 10.846601 11.853373 11.708249 10.518015 9.377276 30 C 10.332286 11.439225 11.457121 10.361441 9.131452 31 C 8.978965 10.109917 10.189645 9.146658 7.884822 32 H 7.951012 8.403074 8.135510 7.371907 6.861256 33 H 9.105925 10.073226 10.138285 9.240082 8.181407 34 H 5.102819 5.998500 5.846028 4.729601 3.535334 35 H 6.804430 8.074365 8.403163 7.546259 6.171282 36 H 2.932177 4.252796 5.275721 5.289050 4.292007 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662337 7.388235 6.405617 42 H 11.923657 12.919321 12.745113 11.534168 10.415431 43 H 11.065168 12.224304 12.324938 11.274800 10.012092 44 H 7.095127 8.253861 8.567155 7.790993 6.554628 45 H 5.426204 6.526779 6.825626 6.107230 4.917444 46 H 6.440605 7.428213 7.307465 6.150583 4.920000 47 H 6.779503 7.936328 8.091876 7.127220 5.814844 48 H 7.831911 8.934953 8.934957 7.822172 6.539958 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626967 5.615423 6.434910 7.196450 7.206182 33 H 3.175263 3.709751 4.123649 4.110901 3.623966 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106897 36 H 7.302173 8.312334 9.600643 10.033418 9.220825 37 H 8.340663 9.143699 10.514332 11.166392 10.527585 38 H 10.055515 10.629019 12.014596 12.850489 12.390231 39 H 8.144239 8.173386 9.454831 10.592496 10.577932 40 H 5.893136 6.116829 7.454645 8.467376 8.313477 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490892 5.717373 6.142636 5.438188 46 H 3.324182 3.653381 4.731827 5.436312 5.219642 47 H 4.007285 4.726373 5.636926 5.956815 5.402240 48 H 2.666388 3.192212 3.926268 4.231992 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470698 0.000000 33 H 3.117098 4.163235 0.000000 34 H 4.434914 5.042228 4.992256 0.000000 35 H 2.835495 7.123682 4.774898 3.474305 0.000000 36 H 7.861104 8.762358 8.544095 5.215461 5.207899 37 H 9.150521 8.406412 9.278461 5.631174 6.818196 38 H 11.044680 9.158238 10.911206 7.021987 8.942646 39 H 9.440831 7.425756 9.519110 5.018929 8.084035 40 H 7.126599 6.496696 7.598547 2.751794 5.630512 41 H 3.369662 5.280057 4.272438 3.172680 4.523884 42 H 3.390750 7.977507 4.877977 6.933499 6.066761 43 H 2.136516 7.994211 4.119913 6.556854 4.579255 44 H 2.813419 5.156331 2.673263 3.645017 2.556161 45 H 4.109557 4.603395 3.784965 2.558641 3.023078 46 H 4.246820 7.427315 6.271328 2.645510 3.063039 47 H 4.425966 8.601979 6.839900 3.873592 2.512081 48 H 3.062082 7.887291 5.749827 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312161 0.000000 38 H 4.712159 2.456457 0.000000 39 H 6.302983 4.960223 4.307014 0.000000 40 H 4.764237 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803803 10.085504 7.323685 5.425299 42 H 11.096166 12.249436 13.921822 11.567027 9.485185 43 H 9.734941 11.177519 13.144229 11.543294 9.235509 44 H 6.030364 7.107117 9.061129 8.306123 6.113393 45 H 4.832735 5.528879 7.345057 6.678406 4.606674 46 H 5.806957 6.876199 8.453110 6.377294 4.041499 47 H 5.372177 6.964980 8.865004 7.545911 5.158569 48 H 6.702978 8.111889 9.923971 8.087166 5.702640 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494494 6.390397 6.054172 4.766647 4.410675 47 H 4.896078 6.869823 5.981177 4.904672 4.824808 48 H 3.557382 5.128039 4.538491 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610042993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000002 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2997 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2129 321. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000798 0.000000294 2 9 0.000000322 0.000001114 0.000000695 3 9 -0.000000486 0.000000324 -0.000000134 4 8 -0.000000142 -0.000000080 -0.000000111 5 7 0.000000838 -0.000000061 0.000000286 6 7 0.000000741 -0.000000608 0.000000163 7 7 0.000001023 -0.000000483 0.000000291 8 7 -0.000000294 0.000000067 -0.000000030 9 7 -0.000000426 -0.000002069 -0.000001184 10 6 0.000000979 -0.000000896 0.000000288 11 6 0.000000879 -0.000000173 0.000000474 12 6 0.000000492 0.000000158 0.000000417 13 6 0.000000009 0.000000361 0.000000134 14 6 -0.000000194 0.000000703 0.000000184 15 6 -0.000000653 0.000000802 -0.000000017 16 6 -0.000000004 0.000000399 0.000000182 17 6 0.000000014 0.000000281 0.000000173 18 6 -0.000000058 -0.000000019 -0.000000190 19 6 -0.000000236 -0.000001808 -0.000000865 20 6 -0.000000191 -0.000000480 -0.000000310 21 6 -0.000000033 -0.000000611 -0.000000335 22 6 -0.000000165 -0.000001008 -0.000000490 23 6 -0.000000332 -0.000001288 -0.000000815 24 6 -0.000000468 -0.000001136 -0.000000888 25 6 -0.000000429 -0.000000734 -0.000000547 26 6 -0.000000040 0.000000520 0.000000230 27 6 -0.000000239 0.000000340 0.000000015 28 6 -0.000000258 0.000000477 0.000000104 29 6 -0.000000157 0.000000911 0.000000313 30 6 0.000000070 0.000001098 0.000000507 31 6 0.000000123 0.000000900 0.000000519 32 1 0.000001090 -0.000001149 0.000000095 33 1 0.000000964 0.000000175 0.000000628 34 1 -0.000000187 -0.000000132 -0.000000159 35 1 -0.000000057 0.000000963 0.000000395 36 1 0.000000032 0.000000315 0.000000183 37 1 0.000000150 -0.000000431 -0.000000109 38 1 0.000000052 -0.000001168 -0.000000480 39 1 -0.000000624 -0.000001367 -0.000000961 40 1 -0.000000535 -0.000000620 -0.000000563 41 1 -0.000000350 0.000000041 -0.000000201 42 1 -0.000000181 0.000001033 0.000000359 43 1 0.000000189 0.000001397 0.000000738 44 1 0.000000678 0.000000492 0.000000557 45 1 0.000000548 0.000000031 0.000000336 46 1 -0.000000844 0.000000547 -0.000000231 47 1 -0.000000829 0.000001065 0.000000015 48 1 -0.000000720 0.000001009 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000026 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= -1.32D-11 DEPred=-2.24D-12 R= 5.88D+00 Trust test= 5.88D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.33157861D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 -0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 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0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000011 0.000004 NO Predicted change in Energy=-2.250670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979603 6.699426 2 9 0 -1.992927 10.817313 2.789999 3 9 0 2.391721 9.344665 -0.041141 4 8 0 1.083765 8.428165 4.480961 5 7 0 1.110814 11.214838 5.090536 6 7 0 2.125981 10.941476 5.938229 7 7 0 2.680504 12.652112 4.565140 8 7 0 -0.489386 7.380085 6.492349 9 7 0 3.766337 4.199553 11.972101 10 6 0 3.039765 11.828160 5.583324 11 6 0 1.458924 12.232376 4.281679 12 6 0 -0.109654 10.439076 5.114307 13 6 0 -0.053141 9.196324 4.182762 14 6 0 -1.352561 8.344646 4.379813 15 6 0 -1.369929 7.119548 3.456024 16 6 0 -1.475388 7.895772 5.810366 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030349 7.772209 19 6 0 2.981158 4.681602 11.262026 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110603 6.362704 10.063658 22 6 0 0.820010 5.786810 10.912810 23 6 0 2.016297 5.273468 10.389818 24 6 0 2.265864 5.345462 9.012166 25 6 0 1.325425 5.920765 8.171875 26 6 0 0.072056 9.645870 2.730913 27 6 0 1.188584 9.284524 1.974890 28 6 0 1.303367 9.709071 0.659850 29 6 0 0.339649 10.492822 0.044273 30 6 0 -0.778889 10.860404 0.785717 31 6 0 -0.891559 10.436086 2.100025 32 1 0 3.997563 11.885217 6.083305 33 1 0 0.800401 12.633048 3.523730 34 1 0 0.898005 7.980131 5.330228 35 1 0 -2.210837 8.979665 4.144132 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020687 6.776065 10.485698 38 1 0 0.630819 5.739509 11.979774 39 1 0 3.190788 4.948418 8.607667 40 1 0 1.513899 5.969608 7.105310 41 1 0 1.961102 8.671645 2.422043 42 1 0 0.462832 10.805712 -0.986427 43 1 0 -1.565315 11.471704 0.356968 44 1 0 -0.941792 11.087784 4.836461 45 1 0 -0.251482 10.115235 6.146728 46 1 0 -0.490347 6.497009 3.635663 47 1 0 -2.265413 6.519781 3.637634 48 1 0 -1.371617 7.427555 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447155 3.883775 5.610026 2.852694 0.000000 6 N 5.939289 5.185767 6.194618 3.086516 1.350509 7 N 7.633134 5.325277 5.678066 4.516458 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385322 9 N 9.349189 12.699404 13.140766 9.010800 10.179487 10 C 7.219427 5.844011 6.182420 4.074446 2.083232 11 C 6.595983 4.017809 5.281644 3.827856 1.345665 12 C 4.088690 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715529 3.808567 5.597438 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346599 9.525983 4.976862 5.927836 18 C 2.543212 6.359075 8.775228 4.071884 5.348033 19 C 8.188816 11.582906 12.241454 7.976195 9.179796 20 C 3.982842 7.642767 9.471578 4.748526 6.060820 21 C 4.699232 8.734575 10.828697 6.071174 7.054573 22 C 6.073791 9.959851 11.624012 6.958089 7.965358 23 C 6.764639 10.225720 11.203593 6.762864 8.012626 24 C 6.297182 9.316319 9.898072 5.606445 7.152824 25 C 4.981851 7.997014 8.961792 4.468590 6.129267 26 C 5.268036 2.374853 3.627100 2.359879 3.018029 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683523 29 C 7.844186 3.617350 2.352990 4.949820 5.155655 30 C 6.931967 2.343692 3.610253 4.800010 4.714665 31 C 5.611592 1.354404 4.068872 3.688157 3.682269 32 H 8.007339 6.918978 6.822168 4.796763 3.125431 33 H 6.776541 3.411442 5.104319 4.321762 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250549 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257542 10.605828 6.040634 6.851348 37 H 4.423416 8.746469 11.360307 6.573813 7.304367 38 H 6.770046 10.822204 12.672819 7.979112 8.813128 39 H 7.122442 9.755003 9.734853 5.794643 7.480943 40 H 4.926431 7.376990 7.951939 3.621702 5.633314 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125092 43 H 7.374417 2.555528 4.510091 5.769582 5.443741 44 H 4.150515 2.316472 6.159689 3.361969 2.072170 45 H 3.497459 3.846190 6.772742 2.721005 2.044632 46 H 4.208449 4.651658 5.471229 2.630916 5.190210 47 H 3.463488 4.388794 6.572842 3.945899 5.962667 48 H 4.611363 3.467376 4.882060 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453168 6.446442 0.000000 9 N 9.195210 11.291052 7.632473 0.000000 10 C 1.321805 1.358184 5.750357 9.976974 0.000000 11 C 2.203530 1.322417 5.676945 11.357508 2.087278 12 C 2.435019 3.603345 3.376480 10.049093 3.473956 13 C 3.297847 4.422838 2.970392 10.011490 4.295835 14 C 4.612206 5.903747 2.477550 10.051256 5.733746 15 C 5.743681 6.945892 3.172146 10.364901 6.792778 16 C 4.718318 6.437764 1.305080 8.894082 5.991814 17 C 6.039417 8.044844 2.306741 7.760519 7.355081 18 C 5.253643 7.379260 1.378673 6.862442 6.561257 19 C 8.261971 10.414783 6.486625 1.163221 9.128219 20 C 5.644376 7.883935 2.462906 5.393102 6.870764 21 C 6.556419 8.807987 3.732665 4.832395 7.737534 22 C 7.281662 9.533453 4.877860 3.510317 8.356354 23 C 7.207981 9.424035 5.089848 2.592210 8.192305 24 C 6.386237 8.563591 4.252125 3.510804 7.374364 25 C 5.553162 7.756018 2.871230 4.833460 6.673595 26 C 4.022945 4.382452 4.426895 11.345027 4.658963 27 C 4.396847 4.502874 5.181690 11.508517 4.787249 28 C 5.482409 5.080285 6.531170 12.821389 5.634378 29 C 6.175030 5.529953 7.207921 13.914759 6.305144 30 C 5.915507 5.427860 6.690447 13.789894 6.207713 31 C 4.908440 4.873110 5.365948 12.571723 5.433834 32 H 2.101074 2.151185 6.371518 9.685081 1.081949 33 H 3.232397 2.149346 6.170079 12.300227 3.147146 34 H 3.262998 5.058663 1.906682 8.163001 4.411182 35 H 5.086795 6.131015 3.322074 10.947748 6.144430 36 H 6.909620 8.932970 3.350806 7.717453 8.208697 37 H 6.923268 9.125774 4.073568 5.635903 8.126759 38 H 8.111488 10.342248 5.835939 3.493278 9.153648 39 H 6.646537 8.714890 4.891958 3.494492 7.516668 40 H 5.143558 7.243569 2.525534 5.647320 6.242382 41 H 4.188423 4.577611 4.923455 10.698695 4.595736 42 H 7.122876 6.256770 8.280926 14.915694 7.130751 43 H 6.712472 6.093362 7.452642 14.704489 6.974856 44 H 3.262902 3.954967 4.085789 10.978687 4.118101 45 H 2.525565 4.187328 2.767146 9.223509 3.752845 46 H 5.648033 6.985952 2.990064 9.638146 6.684029 47 H 6.642927 7.932708 3.470417 10.546507 7.753033 48 H 6.086539 6.954893 4.179175 11.326855 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214626 4.789579 4.817665 3.915578 4.672502 18 C 6.681404 4.387823 4.270032 3.670743 4.346644 19 C 10.395029 8.971960 8.927803 8.919858 9.263327 20 C 7.400800 5.369045 5.282674 4.933505 5.478243 21 C 8.387357 6.411933 6.528219 6.146271 6.769014 22 C 9.269597 7.492028 7.594783 7.344565 7.885156 23 C 9.276122 7.683371 7.628822 7.543308 7.934233 24 C 8.393940 6.839684 6.597731 6.598999 6.872924 25 C 7.415381 5.641214 5.342542 5.237035 5.562488 26 C 3.319382 2.518484 1.525002 2.538029 2.997901 27 C 3.752892 3.588085 2.534632 3.622768 3.664269 28 C 4.416890 4.729875 3.809715 4.770087 4.655182 29 C 4.715341 5.090188 4.354571 5.125929 5.093298 30 C 4.371712 4.400237 3.851725 4.424439 4.633990 31 C 3.675737 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460887 5.220192 6.637873 7.643571 33 H 1.081054 2.858610 3.601934 4.874271 5.925673 34 H 4.415391 2.666159 1.923663 2.470061 3.065415 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131711 5.747485 5.876956 4.951734 5.671627 37 H 8.626103 6.565019 6.820616 6.312877 7.046721 38 H 10.104640 8.352776 8.556329 8.275261 8.863511 39 H 8.646940 7.296834 6.938844 7.074682 7.214802 40 H 6.870093 5.155207 4.626942 4.613646 4.791254 41 H 4.048362 3.828854 2.726278 3.862662 3.817577 42 H 5.548019 6.138495 5.438463 6.176490 6.056582 43 H 5.012784 5.081097 4.701141 5.099710 5.346362 44 H 2.716856 1.091089 2.189667 2.811061 4.223246 45 H 3.299422 1.091275 2.177360 2.733011 4.179109 46 H 6.091915 4.227435 2.788686 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452393 2.425339 25 C 4.161962 3.764130 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290128 6.762855 27 C 4.871987 7.236016 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546381 30 C 5.875479 8.224541 7.967913 12.730617 9.097341 31 C 4.534389 6.862919 6.616152 11.491487 7.769959 32 H 6.778153 7.957517 7.075136 8.929966 7.175050 33 H 5.731466 7.623093 7.225667 11.307627 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828999 2.741406 2.729875 4.583036 2.163414 38 H 6.866380 5.069100 4.648070 2.675522 3.408054 39 H 6.187486 5.883555 4.634031 2.675960 3.408626 40 H 3.784551 4.035314 2.687868 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787645 8.671977 13.627039 9.876252 44 H 3.379668 5.139481 5.008737 9.885171 6.130634 45 H 2.556775 3.927369 3.540334 8.132687 4.485848 46 H 2.766980 4.796043 4.187496 8.573708 5.083854 47 H 2.690401 4.482072 4.395358 9.435930 5.582072 48 H 3.436364 5.706831 5.403154 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036274 9.077181 9.030881 7.922148 6.712035 27 C 8.697879 9.605013 9.358670 8.136338 7.052392 28 C 10.081125 10.988219 10.717048 9.472521 8.413219 29 C 10.846598 11.853371 11.708250 10.518019 9.377280 30 C 10.332284 11.439224 11.457123 10.361446 9.131456 31 C 8.978963 10.109917 10.189648 9.146663 7.884827 32 H 7.950999 8.403067 8.135520 7.371932 6.861277 33 H 9.105922 10.073226 10.138294 9.240098 8.181421 34 H 5.102815 5.998497 5.846030 4.729607 3.535341 35 H 6.804429 8.074365 8.403164 7.546260 6.171283 36 H 2.932178 4.252797 5.275720 5.289047 4.292005 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247269 9.039772 8.662338 7.388240 6.405622 42 H 11.923654 12.919319 12.745114 11.534171 10.415434 43 H 11.065166 12.224304 12.324941 11.274805 10.012096 44 H 7.095129 8.253866 8.567167 7.791010 6.554643 45 H 5.426203 6.526783 6.825639 6.107249 4.917462 46 H 6.440602 7.428209 7.307457 6.150572 4.919990 47 H 6.779503 7.936326 8.091868 7.127208 5.814833 48 H 7.831909 8.934950 8.934951 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626972 5.615429 6.434918 7.196458 7.206190 33 H 3.175260 3.709745 4.123642 4.110898 3.623967 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340657 9.143692 10.514325 11.166386 10.527579 38 H 10.055511 10.629015 12.014592 12.850485 12.390228 39 H 8.144248 8.173394 9.454838 10.592503 10.577939 40 H 5.893145 6.116838 7.454653 8.467383 8.313484 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324183 3.653384 4.731829 5.436313 5.219642 47 H 4.007285 4.726375 5.636928 5.956816 5.402239 48 H 2.666388 3.192214 3.926269 4.231993 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470704 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042230 4.992254 0.000000 35 H 2.835495 7.123683 4.774899 3.474304 0.000000 36 H 7.861102 8.762343 8.544090 5.215458 5.207899 37 H 9.150516 8.406386 9.278449 5.631166 6.818195 38 H 11.044678 9.158222 10.911202 7.021983 8.942646 39 H 9.440839 7.425797 9.519133 5.018939 8.084036 40 H 7.126607 6.496730 7.598567 2.751808 5.630513 41 H 3.369662 5.280062 4.272430 3.172681 4.523886 42 H 3.390750 7.977517 4.877974 6.933499 6.066761 43 H 2.136516 7.994219 4.119916 6.556854 4.579254 44 H 2.813416 5.156331 2.673264 3.645019 2.556162 45 H 4.109556 4.603395 3.784966 2.558644 3.023075 46 H 4.246820 7.427319 6.271326 2.645509 3.063039 47 H 4.425964 8.601981 6.839900 3.873591 2.512080 48 H 3.062081 7.887295 5.749826 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312165 0.000000 38 H 4.712161 2.456458 0.000000 39 H 6.302980 4.960223 4.307014 0.000000 40 H 4.764234 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803796 10.085499 7.323693 5.425309 42 H 11.096165 12.249431 13.921818 11.567034 9.485191 43 H 9.734939 11.177514 13.144227 11.543301 9.235515 44 H 6.030361 7.107112 9.061131 8.306144 6.113413 45 H 4.832728 5.528869 7.345057 6.678430 4.606698 46 H 5.806960 6.876199 8.453106 6.377280 4.041485 47 H 5.372182 6.964985 8.865004 7.545895 5.158553 48 H 6.702981 8.111890 9.923969 8.087156 5.702630 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771774 0.000000 46 H 3.494498 6.390398 6.054171 4.766648 4.410676 47 H 4.896081 6.869823 5.981175 4.904673 4.824807 48 H 3.557385 5.128039 4.538489 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608508134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000779 0.000000300 2 9 0.000000333 0.000001127 0.000000660 3 9 -0.000000465 0.000000298 -0.000000152 4 8 -0.000000200 -0.000000041 -0.000000086 5 7 0.000000817 -0.000000139 0.000000370 6 7 0.000000685 -0.000000574 0.000000083 7 7 0.000001102 -0.000000403 0.000000253 8 7 -0.000000274 0.000000058 0.000000010 9 7 -0.000000354 -0.000002108 -0.000001119 10 6 0.000001007 -0.000000932 0.000000327 11 6 0.000000779 -0.000000249 0.000000511 12 6 0.000000521 0.000000247 0.000000343 13 6 0.000000062 0.000000348 0.000000149 14 6 -0.000000219 0.000000650 0.000000189 15 6 -0.000000681 0.000000838 -0.000000006 16 6 -0.000000110 0.000000451 0.000000170 17 6 0.000000015 0.000000284 0.000000139 18 6 0.000000041 -0.000000036 -0.000000202 19 6 -0.000000435 -0.000001685 -0.000001051 20 6 -0.000000199 -0.000000462 -0.000000380 21 6 -0.000000003 -0.000000657 -0.000000335 22 6 -0.000000117 -0.000001038 -0.000000477 23 6 -0.000000268 -0.000001318 -0.000000743 24 6 -0.000000477 -0.000001128 -0.000000836 25 6 -0.000000444 -0.000000717 -0.000000514 26 6 0.000000029 0.000000512 0.000000177 27 6 -0.000000305 0.000000337 0.000000067 28 6 -0.000000284 0.000000513 0.000000089 29 6 -0.000000107 0.000000893 0.000000298 30 6 0.000000026 0.000001118 0.000000569 31 6 0.000000130 0.000000883 0.000000510 32 1 0.000001096 -0.000001166 0.000000066 33 1 0.000000987 0.000000187 0.000000654 34 1 -0.000000141 -0.000000146 -0.000000192 35 1 -0.000000029 0.000000954 0.000000420 36 1 -0.000000011 0.000000307 0.000000190 37 1 0.000000140 -0.000000453 -0.000000100 38 1 0.000000043 -0.000001177 -0.000000513 39 1 -0.000000626 -0.000001336 -0.000000950 40 1 -0.000000515 -0.000000611 -0.000000550 41 1 -0.000000369 0.000000028 -0.000000195 42 1 -0.000000177 0.000001034 0.000000350 43 1 0.000000187 0.000001409 0.000000729 44 1 0.000000675 0.000000439 0.000000639 45 1 0.000000564 0.000000083 0.000000317 46 1 -0.000000828 0.000000548 -0.000000226 47 1 -0.000000817 0.000001056 0.000000004 48 1 -0.000000720 0.000000997 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000616 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 0.000000034 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= 1.36D-12 DEPred=-2.25D-12 R=-6.06D-01 Trust test=-6.06D-01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.00732110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 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2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 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-0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-5.997662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979591 6.699422 2 9 0 -1.992922 10.817324 2.790007 3 9 0 2.391710 9.344655 -0.041147 4 8 0 1.083763 8.428158 4.480957 5 7 0 1.110823 11.214831 5.090535 6 7 0 2.125995 10.941463 5.938221 7 7 0 2.680516 12.652101 4.565133 8 7 0 -0.489388 7.380087 6.492350 9 7 0 3.766342 4.199578 11.972110 10 6 0 3.039780 11.828144 5.583312 11 6 0 1.458932 12.232370 4.281679 12 6 0 -0.109646 10.439072 5.114310 13 6 0 -0.053141 9.196322 4.182762 14 6 0 -1.352564 8.344648 4.379814 15 6 0 -1.369938 7.119553 3.456022 16 6 0 -1.475391 7.895772 5.810366 17 6 0 -2.183662 7.277671 8.054400 18 6 0 -0.864067 7.030344 7.772207 19 6 0 2.981161 4.681621 11.262033 20 6 0 0.123591 6.433524 8.681911 21 6 0 -0.110620 6.362678 10.063655 22 6 0 0.819996 5.786791 10.912809 23 6 0 2.016299 5.273480 10.389823 24 6 0 2.265879 5.345499 9.012174 25 6 0 1.325438 5.920795 8.171882 26 6 0 0.072054 9.645870 2.730914 27 6 0 1.188578 9.284519 1.974887 28 6 0 1.303360 9.709067 0.659848 29 6 0 0.339645 10.492825 0.044274 30 6 0 -0.778889 10.860412 0.785722 31 6 0 -0.891558 10.436093 2.100030 32 1 0 3.997581 11.885196 6.083287 33 1 0 0.800406 12.633047 3.523735 34 1 0 0.898004 7.980126 5.330225 35 1 0 -2.210838 8.979671 4.144135 36 1 0 -2.733858 7.070049 8.960981 37 1 0 -1.020716 6.776015 10.485691 38 1 0 0.630794 5.739471 11.979770 39 1 0 3.190815 4.948479 8.607680 40 1 0 1.513923 5.969656 7.105319 41 1 0 1.961094 8.671635 2.422037 42 1 0 0.462827 10.805717 -0.986426 43 1 0 -1.565312 11.471718 0.356976 44 1 0 -0.941785 11.087783 4.836470 45 1 0 -0.251470 10.115229 6.146731 46 1 0 -0.490357 6.497011 3.635658 47 1 0 -2.265423 6.519788 3.637633 48 1 0 -1.371627 7.427561 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638886 4.246577 4.795844 0.000000 5 N 5.447168 3.883771 5.610027 2.852694 0.000000 6 N 5.939306 5.185763 6.194615 3.086514 1.350509 7 N 7.633147 5.325270 5.678065 4.516459 2.192197 8 N 2.556047 5.270916 7.405866 2.760246 4.385319 9 N 9.349189 12.699398 13.140768 9.010799 10.179471 10 C 7.219443 5.844006 6.182415 4.074444 2.083232 11 C 6.595994 4.017803 5.281647 3.827858 1.345665 12 C 4.088701 3.015326 5.833805 2.422630 1.446345 13 C 4.036806 2.886203 4.882695 1.404117 2.500648 14 C 2.848751 3.008600 5.879158 2.439854 3.848551 15 C 3.715522 3.808569 5.597434 2.963712 5.059359 16 C 1.737195 4.233896 7.161979 2.932581 4.268819 17 C 1.714619 6.346602 9.525983 4.976865 5.927846 18 C 2.543212 6.359076 8.775229 4.071886 5.348036 19 C 8.188817 11.582901 12.241456 7.976193 9.179782 20 C 3.982842 7.642766 9.471579 4.748527 6.060817 21 C 4.699231 8.734579 10.828705 6.071183 7.054589 22 C 6.073790 9.959853 11.624020 6.958097 7.965367 23 C 6.764639 10.225716 11.203595 6.762863 8.012615 24 C 6.297183 9.316310 9.898066 5.606435 7.152795 25 C 4.981853 7.997005 8.961786 4.468579 6.129239 26 C 5.268039 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650420 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683523 29 C 7.844187 3.617350 2.352990 4.949820 5.155653 30 C 6.931970 2.343692 3.610253 4.800009 4.714662 31 C 5.611596 1.354404 4.068872 3.688157 3.682266 32 H 8.007357 6.918972 6.822160 4.796760 3.125431 33 H 6.776549 3.411435 5.104327 4.321765 2.136015 34 H 4.098939 4.781198 5.739751 0.978006 3.250548 35 H 2.845901 2.293059 6.231633 3.357381 4.114006 36 H 2.448586 7.257546 10.605828 6.040637 6.851360 37 H 4.423414 8.746480 11.360321 6.573830 7.304400 38 H 6.770044 10.822210 12.672831 7.979124 8.813147 39 H 7.122444 9.754988 9.734842 5.794625 7.480899 40 H 4.926435 7.376976 7.951925 3.621677 5.633267 41 H 6.560960 4.513716 2.589530 2.251253 3.783080 42 H 8.877646 4.504696 2.597853 5.994215 6.125090 43 H 7.374420 2.555528 4.510091 5.769582 5.443737 44 H 4.150523 2.316473 6.159694 3.361969 2.072170 45 H 3.497475 3.846192 6.772742 2.721003 2.044631 46 H 4.208442 4.651660 5.471224 2.630915 5.190209 47 H 3.463477 4.388798 6.572837 3.945899 5.962667 48 H 4.611357 3.467378 4.882055 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446440 0.000000 9 N 9.195193 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976956 0.000000 11 C 2.203530 1.322417 5.676942 11.357492 2.087278 12 C 2.435019 3.603345 3.376475 10.049079 3.473956 13 C 3.297845 4.422837 2.970390 10.011485 4.295833 14 C 4.612207 5.903746 2.477551 10.051257 5.733745 15 C 5.743680 6.945890 3.172150 10.364911 6.792776 16 C 4.718322 6.437766 1.305080 8.894082 5.991818 17 C 6.039431 8.044856 2.306741 7.760519 7.355096 18 C 5.253649 7.379264 1.378673 6.862442 6.561263 19 C 8.261956 10.414769 6.486626 1.163221 9.128204 20 C 5.644375 7.883935 2.462906 5.393102 6.870764 21 C 6.556441 8.808008 3.732667 4.832395 7.737558 22 C 7.281676 9.533468 4.877862 3.510317 8.356371 23 C 7.207970 9.424025 5.089848 2.592209 8.192295 24 C 6.386202 8.563559 4.252124 3.510804 7.374328 25 C 5.553129 7.755988 2.871228 4.833460 6.673563 26 C 4.022941 4.382448 4.426895 11.345024 4.658958 27 C 4.396844 4.502873 5.181690 11.508517 4.787245 28 C 5.482404 5.080282 6.531170 12.821389 5.634372 29 C 6.175025 5.529947 7.207921 13.914758 6.305137 30 C 5.915502 5.427852 6.690447 13.789891 6.207705 31 C 4.908435 4.873103 5.365947 12.571719 5.433827 32 H 2.101074 2.151185 6.371517 9.685062 1.081949 33 H 3.232396 2.149346 6.170076 12.300212 3.147146 34 H 3.262996 5.058662 1.906683 8.162999 4.411180 35 H 5.086796 6.131013 3.322073 10.947747 6.144430 36 H 6.909638 8.932985 3.350806 7.717455 8.208716 37 H 6.923311 9.125816 4.073572 5.635902 8.126805 38 H 8.111515 10.342275 5.835941 3.493278 9.153679 39 H 6.646481 8.714837 4.891956 3.494492 7.516609 40 H 5.143502 7.243518 2.525531 5.647320 6.242325 41 H 4.188420 4.577613 4.923455 10.698696 4.595735 42 H 7.122871 6.256763 8.280926 14.915694 7.130743 43 H 6.712467 6.093352 7.452642 14.704485 6.974848 44 H 3.262903 3.954968 4.085781 10.978669 4.118102 45 H 2.525565 4.187328 2.767139 9.223491 3.752846 46 H 5.648031 6.985949 2.990069 9.638159 6.684026 47 H 6.642927 7.932706 3.470422 10.546519 7.753032 48 H 6.086537 6.954890 4.179179 11.326865 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393189 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901281 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969534 2.522563 1.504346 2.481245 17 C 7.214635 4.789585 4.817668 3.915578 4.672498 18 C 6.681406 4.387823 4.270033 3.670743 4.346645 19 C 10.395015 8.971947 8.927799 8.919859 9.263336 20 C 7.400797 5.369040 5.282673 4.933505 5.478247 21 C 8.387372 6.411941 6.528226 6.146273 6.769014 22 C 9.269607 7.492032 7.594788 7.344567 7.885159 23 C 9.276111 7.683360 7.628819 7.543309 7.934241 24 C 8.393911 6.839660 6.597720 6.598999 6.872937 25 C 7.415354 5.641191 5.342530 5.237034 5.562500 26 C 3.319380 2.518485 1.525002 2.538028 2.997900 27 C 3.752894 3.588086 2.534632 3.622766 3.664266 28 C 4.416891 4.729877 3.809715 4.770086 4.655179 29 C 4.715339 5.090189 4.354571 5.125929 5.093296 30 C 4.371707 4.400237 3.851725 4.424440 4.633990 31 C 3.675732 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460887 5.220190 6.637872 7.643569 33 H 1.081054 2.858610 3.601935 4.874270 5.925672 34 H 4.415390 2.666157 1.923663 2.470063 3.065417 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131722 5.747493 5.876960 4.951733 5.671623 37 H 8.626137 6.565041 6.820631 6.312881 7.046718 38 H 10.104661 8.352786 8.556338 8.275264 8.863512 39 H 8.646894 7.296800 6.938827 7.074680 7.214819 40 H 6.870048 5.155169 4.626921 4.613644 4.791272 41 H 4.048367 3.828855 2.726278 3.862659 3.817572 42 H 5.548017 6.138496 5.438463 6.176490 6.056581 43 H 5.012777 5.081097 4.701141 5.099711 5.346363 44 H 2.716857 1.091089 2.189668 2.811061 4.223246 45 H 3.299422 1.091275 2.177360 2.733013 4.179110 46 H 6.091914 4.227434 2.788685 2.170468 1.092470 47 H 6.849760 4.710493 3.514996 2.171235 1.092975 48 H 5.883053 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028501 2.502837 3.717684 1.403242 22 C 5.979257 4.406266 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247891 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550083 10.519083 7.365226 28 C 6.126772 8.529386 7.903098 11.853125 8.744972 29 C 6.579275 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730614 9.097341 31 C 4.534390 6.862921 6.616153 11.491484 7.769958 32 H 6.778157 7.957534 7.075144 8.929950 7.175052 33 H 5.731467 7.623099 7.225667 11.307614 8.093142 34 H 2.422943 4.172678 3.157572 7.099721 3.771670 35 H 2.119445 4.264706 4.333194 9.802783 5.702967 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741401 2.729875 4.583035 2.163414 38 H 6.866381 5.069097 4.648069 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784551 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130614 6.268946 9.752245 6.897215 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521882 8.787647 8.671978 13.627036 9.876252 44 H 3.379667 5.139483 5.008733 9.885155 6.130626 45 H 2.556778 3.927379 3.540333 8.132670 4.485840 46 H 2.766980 4.796040 4.187498 8.573720 5.083860 47 H 2.690400 4.482065 4.395358 9.435941 5.582077 48 H 3.436364 5.706827 5.403155 10.241455 6.526131 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036281 9.077187 9.030879 7.922140 6.712025 27 C 8.697887 9.605020 9.358670 8.136330 7.052384 28 C 10.081133 10.988226 10.717049 9.472514 8.413212 29 C 10.846605 11.853377 11.708250 10.518012 9.377273 30 C 10.332290 11.439228 11.457122 10.361438 9.131449 31 C 8.978969 10.109921 10.189645 9.146655 7.884819 32 H 7.951027 8.403087 8.135510 7.371893 6.861243 33 H 9.105934 10.073233 10.138284 9.240072 8.181397 34 H 5.102824 5.998504 5.846029 4.729598 3.535330 35 H 6.804431 8.074365 8.403163 7.546258 6.171281 36 H 2.932174 4.252794 5.275722 5.289052 4.292009 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247278 9.039780 8.662339 7.388232 6.405614 42 H 11.923661 12.919325 12.745115 11.534165 10.415428 43 H 11.065172 12.224308 12.324939 11.274797 10.012089 44 H 7.095133 8.253865 8.567153 7.790985 6.554619 45 H 5.426211 6.526784 6.825624 6.107220 4.917433 46 H 6.440604 7.428213 7.307468 6.150589 4.920006 47 H 6.779500 7.936326 8.091878 7.127226 5.814850 48 H 7.831910 8.934953 8.934960 7.822176 6.539961 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615423 6.434910 7.196449 7.206181 33 H 3.175261 3.709750 4.123648 4.110899 3.623964 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044082 5.002186 5.059987 4.106897 36 H 7.302173 8.312334 9.600643 10.033418 9.220825 37 H 8.340671 9.143707 10.514339 11.166399 10.527591 38 H 10.055520 10.629026 12.014603 12.850495 12.390236 39 H 8.144233 8.173380 9.454825 10.592491 10.577926 40 H 5.893128 6.116821 7.454638 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997358 4.938189 4.996117 4.060393 45 H 3.463059 4.490892 5.717373 6.142636 5.438188 46 H 3.324182 3.653380 4.731825 5.436311 5.219641 47 H 4.007285 4.726372 5.636925 5.956814 5.402240 48 H 2.666387 3.192211 3.926266 4.231991 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042227 4.992255 0.000000 35 H 2.835495 7.123683 4.774897 3.474305 0.000000 36 H 7.861105 8.762364 8.544098 5.215462 5.207898 37 H 9.150528 8.406438 9.278478 5.631182 6.818198 38 H 11.044686 9.158259 10.911219 7.021994 8.942647 39 H 9.440825 7.425730 9.519094 5.018922 8.084033 40 H 7.126592 6.496669 7.598528 2.751782 5.630510 41 H 3.369662 5.280058 4.272437 3.172680 4.523883 42 H 3.390750 7.977506 4.877975 6.933499 6.066760 43 H 2.136516 7.994210 4.119911 6.556854 4.579255 44 H 2.813419 5.156332 2.673264 3.645017 2.556161 45 H 4.109557 4.603395 3.784965 2.558640 3.023079 46 H 4.246820 7.427315 6.271326 2.645511 3.063039 47 H 4.425966 8.601980 6.839899 3.873593 2.512081 48 H 3.062082 7.887291 5.749825 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312154 0.000000 38 H 4.712155 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803810 10.085511 7.323679 5.425290 42 H 11.096166 12.249443 13.921828 11.567022 9.485178 43 H 9.734941 11.177526 13.144234 11.543288 9.235502 44 H 6.030365 7.107128 9.061136 8.306110 6.113379 45 H 4.832739 5.528893 7.345066 6.678391 4.606656 46 H 5.806955 6.876196 8.453109 6.377301 4.041508 47 H 5.372174 6.964973 8.865000 7.545920 5.158580 48 H 6.702976 8.111888 9.923971 8.087171 5.702645 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482629 5.996550 4.538949 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494492 6.390396 6.054172 4.766647 4.410675 47 H 4.896076 6.869822 5.981177 4.904672 4.824809 48 H 3.557380 5.128038 4.538491 4.413757 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610257035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000006 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2460 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000051 0.000000728 0.000000378 2 9 0.000000298 0.000001113 0.000000715 3 9 -0.000000500 0.000000329 -0.000000119 4 8 -0.000000097 -0.000000091 -0.000000161 5 7 0.000000658 -0.000000250 0.000000361 6 7 0.000000829 -0.000000576 0.000000169 7 7 0.000001156 -0.000000621 0.000000515 8 7 -0.000000212 0.000000118 -0.000000199 9 7 -0.000000498 -0.000002023 -0.000001248 10 6 0.000000938 -0.000000711 0.000000075 11 6 0.000001068 -0.000000068 0.000000495 12 6 0.000000498 0.000000108 0.000000419 13 6 -0.000000029 0.000000349 0.000000154 14 6 -0.000000179 0.000000709 0.000000193 15 6 -0.000000640 0.000000809 -0.000000011 16 6 -0.000000024 0.000000464 0.000000072 17 6 -0.000000086 0.000000304 0.000000193 18 6 -0.000000322 -0.000000008 -0.000000034 19 6 -0.000000267 -0.000001795 -0.000000902 20 6 -0.000000194 -0.000000493 -0.000000202 21 6 -0.000000048 -0.000000610 -0.000000254 22 6 0.000000001 -0.000001071 -0.000000590 23 6 -0.000000352 -0.000001284 -0.000000776 24 6 -0.000000436 -0.000001187 -0.000000663 25 6 -0.000000354 -0.000000762 -0.000000608 26 6 -0.000000112 0.000000545 0.000000289 27 6 -0.000000165 0.000000326 -0.000000046 28 6 -0.000000282 0.000000507 0.000000058 29 6 -0.000000175 0.000000906 0.000000351 30 6 0.000000121 0.000001076 0.000000484 31 6 0.000000119 0.000000941 0.000000458 32 1 0.000001005 -0.000001161 0.000000066 33 1 0.000000876 0.000000205 0.000000544 34 1 -0.000000216 -0.000000141 -0.000000110 35 1 -0.000000059 0.000000965 0.000000396 36 1 0.000000101 0.000000322 0.000000111 37 1 0.000000163 -0.000000420 -0.000000125 38 1 0.000000047 -0.000001158 -0.000000487 39 1 -0.000000625 -0.000001373 -0.000000981 40 1 -0.000000542 -0.000000618 -0.000000630 41 1 -0.000000326 0.000000027 -0.000000188 42 1 -0.000000182 0.000001025 0.000000378 43 1 0.000000196 0.000001386 0.000000749 44 1 0.000000657 0.000000523 0.000000521 45 1 0.000000539 0.000000021 0.000000367 46 1 -0.000000838 0.000000538 -0.000000233 47 1 -0.000000837 0.000001064 0.000000018 48 1 -0.000000720 0.000001013 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000617 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 0.000000040 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= 1.59D-11 DEPred=-6.00D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.36671565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.700469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979600 6.699424 2 9 0 -1.992927 10.817313 2.790000 3 9 0 2.391720 9.344665 -0.041142 4 8 0 1.083765 8.428164 4.480960 5 7 0 1.110814 11.214837 5.090537 6 7 0 2.125982 10.941474 5.938230 7 7 0 2.680505 12.652112 4.565143 8 7 0 -0.489387 7.380085 6.492349 9 7 0 3.766338 4.199557 11.972101 10 6 0 3.039766 11.828158 5.583325 11 6 0 1.458924 12.232376 4.281682 12 6 0 -0.109654 10.439075 5.114307 13 6 0 -0.053141 9.196324 4.182762 14 6 0 -1.352561 8.344646 4.379813 15 6 0 -1.369930 7.119548 3.456022 16 6 0 -1.475388 7.895772 5.810366 17 6 0 -2.183657 7.277681 8.054404 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981158 4.681605 11.262027 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110602 6.362707 10.063658 22 6 0 0.820012 5.786813 10.912810 23 6 0 2.016298 5.273469 10.389818 24 6 0 2.265864 5.345461 9.012165 25 6 0 1.325424 5.920764 8.171875 26 6 0 0.072056 9.645870 2.730913 27 6 0 1.188584 9.284524 1.974889 28 6 0 1.303366 9.709071 0.659850 29 6 0 0.339649 10.492823 0.044273 30 6 0 -0.778889 10.860405 0.785718 31 6 0 -0.891559 10.436086 2.100025 32 1 0 3.997564 11.885214 6.083307 33 1 0 0.800401 12.633050 3.523733 34 1 0 0.898004 7.980131 5.330227 35 1 0 -2.210837 8.979665 4.144131 36 1 0 -2.733851 7.070063 8.960986 37 1 0 -1.020685 6.776070 10.485698 38 1 0 0.630822 5.739515 11.979775 39 1 0 3.190786 4.948416 8.607667 40 1 0 1.513898 5.969604 7.105309 41 1 0 1.961102 8.671645 2.422043 42 1 0 0.462832 10.805713 -0.986427 43 1 0 -1.565314 11.471706 0.356969 44 1 0 -0.941791 11.087784 4.836460 45 1 0 -0.251483 10.115234 6.146728 46 1 0 -0.490348 6.497009 3.635662 47 1 0 -2.265414 6.519781 3.637633 48 1 0 -1.371617 7.427555 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447156 3.883775 5.610026 2.852694 0.000000 6 N 5.939290 5.185767 6.194618 3.086515 1.350509 7 N 7.633135 5.325278 5.678068 4.516459 2.192197 8 N 2.556046 5.270917 7.405866 2.760246 4.385321 9 N 9.349189 12.699403 13.140766 9.010800 10.179484 10 C 7.219428 5.844012 6.182421 4.074446 2.083232 11 C 6.595984 4.017810 5.281647 3.827857 1.345665 12 C 4.088691 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715528 3.808566 5.597438 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346599 9.525984 4.976862 5.927836 18 C 2.543211 6.359075 8.775229 4.071884 5.348032 19 C 8.188816 11.582905 12.241454 7.976194 9.179793 20 C 3.982842 7.642767 9.471578 4.748526 6.060818 21 C 4.699232 8.734573 10.828697 6.071173 7.054570 22 C 6.073791 9.959850 11.624011 6.958088 7.965354 23 C 6.764639 10.225719 11.203593 6.762863 8.012623 24 C 6.297181 9.316320 9.898073 5.606446 7.152823 25 C 4.981851 7.997014 8.961793 4.468591 6.129267 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595436 4.078148 1.344878 4.036066 4.683524 29 C 7.844186 3.617350 2.352990 4.949821 5.155656 30 C 6.931968 2.343692 3.610253 4.800010 4.714666 31 C 5.611593 1.354404 4.068872 3.688157 3.682270 32 H 8.007340 6.918978 6.822169 4.796763 3.125431 33 H 6.776542 3.411443 5.104322 4.321764 2.136015 34 H 4.098935 4.781197 5.739752 0.978006 3.250548 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257543 10.605829 6.040634 6.851348 37 H 4.423417 8.746467 11.360306 6.573812 7.304362 38 H 6.770046 10.822202 12.672818 7.979111 8.813123 39 H 7.122442 9.755004 9.734855 5.794644 7.480944 40 H 4.926430 7.376991 7.951941 3.621703 5.633315 41 H 6.560961 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125093 43 H 7.374417 2.555528 4.510091 5.769582 5.443741 44 H 4.150516 2.316472 6.159689 3.361969 2.072169 45 H 3.497459 3.846189 6.772742 2.721006 2.044632 46 H 4.208448 4.651658 5.471229 2.630916 5.190210 47 H 3.463487 4.388794 6.572842 3.945899 5.962667 48 H 4.611363 3.467375 4.882060 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446441 0.000000 9 N 9.195206 11.291047 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976970 0.000000 11 C 2.203530 1.322417 5.676944 11.357504 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297846 4.422839 2.970392 10.011489 4.295835 14 C 4.612206 5.903747 2.477551 10.051256 5.733745 15 C 5.743680 6.945893 3.172147 10.364902 6.792778 16 C 4.718317 6.437763 1.305080 8.894082 5.991813 17 C 6.039417 8.044844 2.306741 7.760518 7.355080 18 C 5.253642 7.379259 1.378673 6.862442 6.561255 19 C 8.261967 10.414779 6.486625 1.163221 9.128215 20 C 5.644373 7.883933 2.462906 5.393102 6.870761 21 C 6.556415 8.807983 3.732665 4.832395 7.737529 22 C 7.281657 9.533448 4.877860 3.510316 8.356348 23 C 7.207978 9.424032 5.089848 2.592209 8.192301 24 C 6.386235 8.563590 4.252126 3.510804 7.374362 25 C 5.553161 7.756017 2.871230 4.833460 6.673594 26 C 4.022944 4.382453 4.426895 11.345026 4.658963 27 C 4.396847 4.502876 5.181690 11.508517 4.787249 28 C 5.482409 5.080287 6.531170 12.821389 5.634378 29 C 6.175030 5.529955 7.207921 13.914758 6.305145 30 C 5.915507 5.427861 6.690447 13.789894 6.207714 31 C 4.908439 4.873111 5.365947 12.571722 5.433834 32 H 2.101074 2.151185 6.371516 9.685076 1.081949 33 H 3.232397 2.149346 6.170078 12.300224 3.147146 34 H 3.262997 5.058663 1.906682 8.163000 4.411180 35 H 5.086795 6.131015 3.322074 10.947747 6.144430 36 H 6.909620 8.932970 3.350806 7.717453 8.208697 37 H 6.923263 9.125768 4.073567 5.635903 8.126753 38 H 8.111482 10.342241 5.835939 3.493278 9.153641 39 H 6.646536 8.714891 4.891959 3.494491 7.516668 40 H 5.143559 7.243571 2.525534 5.647320 6.242384 41 H 4.188422 4.577613 4.923456 10.698695 4.595737 42 H 7.122876 6.256772 8.280926 14.915694 7.130752 43 H 6.712473 6.093363 7.452642 14.704488 6.974857 44 H 3.262903 3.954967 4.085788 10.978685 4.118101 45 H 2.525566 4.187328 2.767144 9.223508 3.752846 46 H 5.648032 6.985952 2.990065 9.638147 6.684029 47 H 6.642926 7.932709 3.470418 10.546508 7.753032 48 H 6.086539 6.954894 4.179176 11.326856 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901283 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214626 4.789579 4.817666 3.915579 4.672502 18 C 6.681403 4.387823 4.270032 3.670743 4.346644 19 C 10.395026 8.971958 8.927802 8.919858 9.263328 20 C 7.400798 5.369044 5.282674 4.933505 5.478244 21 C 8.387352 6.411930 6.528218 6.146271 6.769015 22 C 9.269593 7.492026 7.594782 7.344565 7.885158 23 C 9.276119 7.683369 7.628821 7.543308 7.934234 24 C 8.393940 6.839684 6.597732 6.599000 6.872926 25 C 7.415381 5.641215 5.342542 5.237036 5.562489 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752894 3.588085 2.534632 3.622768 3.664269 28 C 4.416892 4.729875 3.809715 4.770087 4.655182 29 C 4.715343 5.090188 4.354571 5.125929 5.093298 30 C 4.371714 4.400237 3.851725 4.424439 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460887 5.220192 6.637872 7.643571 33 H 1.081054 2.858610 3.601935 4.874272 5.925674 34 H 4.415390 2.666159 1.923663 2.470062 3.065415 35 H 4.905732 2.736073 2.168891 1.093359 2.154217 36 H 8.131711 5.747485 5.876957 4.951734 5.671627 37 H 8.626098 6.565015 6.820614 6.312877 7.046722 38 H 10.104634 8.352773 8.556328 8.275261 8.863513 39 H 8.646940 7.296835 6.938845 7.074683 7.214803 40 H 6.870095 5.155208 4.626944 4.613647 4.791255 41 H 4.048364 3.828855 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176490 6.056582 43 H 5.012785 5.081097 4.701141 5.099710 5.346362 44 H 2.716856 1.091089 2.189667 2.811062 4.223246 45 H 3.299422 1.091275 2.177361 2.733010 4.179109 46 H 6.091916 4.227435 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883055 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452392 2.425339 25 C 4.161962 3.764130 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756035 10.290127 6.762854 27 C 4.871987 7.236016 6.550083 10.519083 7.365225 28 C 6.126773 8.529386 7.903098 11.853124 8.744972 29 C 6.579275 8.992576 8.553283 12.906814 9.546381 30 C 5.875479 8.224542 7.967913 12.730616 9.097341 31 C 4.534389 6.862920 6.616152 11.491487 7.769959 32 H 6.778152 7.957516 7.075135 8.929961 7.175047 33 H 5.731467 7.623093 7.225666 11.307624 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828998 2.741407 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648070 2.675522 3.408054 39 H 6.187486 5.883555 4.634031 2.675960 3.408626 40 H 3.784551 4.035314 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787645 8.671977 13.627039 9.876252 44 H 3.379669 5.139482 5.008737 9.885169 6.130634 45 H 2.556774 3.927369 3.540333 8.132686 4.485846 46 H 2.766980 4.796043 4.187497 8.573709 5.083855 47 H 2.690401 4.482072 4.395358 9.435931 5.582073 48 H 3.436364 5.706831 5.403154 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036273 9.077180 9.030880 7.922149 6.712035 27 C 8.697878 9.605012 9.358670 8.136338 7.052393 28 C 10.081124 10.988218 10.717048 9.472522 8.413220 29 C 10.846597 11.853370 11.708250 10.518020 9.377281 30 C 10.332283 11.439223 11.457123 10.361446 9.131457 31 C 8.978962 10.109915 10.189647 9.146664 7.884828 32 H 7.950994 8.403060 8.135516 7.371930 6.861276 33 H 9.105918 10.073222 10.138291 9.240098 8.181421 34 H 5.102814 5.998496 5.846029 4.729608 3.535342 35 H 6.804429 8.074364 8.403164 7.546260 6.171283 36 H 2.932179 4.252797 5.275720 5.289047 4.292004 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247269 9.039772 8.662338 7.388240 6.405623 42 H 11.923654 12.919318 12.745114 11.534172 10.415435 43 H 11.065165 12.224303 12.324940 11.274805 10.012097 44 H 7.095127 8.253864 8.567166 7.791010 6.554644 45 H 5.426200 6.526780 6.825637 6.107249 4.917462 46 H 6.440604 7.428210 7.307459 6.150574 4.919991 47 H 6.779505 7.936328 8.091870 7.127209 5.814834 48 H 7.831910 8.934951 8.934952 7.822165 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626972 5.615429 6.434918 7.196459 7.206191 33 H 3.175262 3.709747 4.123645 4.110901 3.623970 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033418 9.220823 37 H 8.340655 9.143691 10.514324 11.166384 10.527577 38 H 10.055510 10.629013 12.014591 12.850484 12.390227 39 H 8.144249 8.173395 9.454839 10.592505 10.577941 40 H 5.893147 6.116840 7.454655 8.467385 8.313485 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996111 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324183 3.653384 4.731829 5.436313 5.219642 47 H 4.007286 4.726375 5.636928 5.956816 5.402239 48 H 2.666388 3.192214 3.926269 4.231993 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470704 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042228 4.992254 0.000000 35 H 2.835495 7.123683 4.774900 3.474304 0.000000 36 H 7.861103 8.762343 8.544090 5.215458 5.207899 37 H 9.150514 8.406379 9.278444 5.631164 6.818194 38 H 11.044676 9.158215 10.911197 7.021982 8.942645 39 H 9.440840 7.425796 9.519134 5.018940 8.084037 40 H 7.126608 6.496731 7.598570 2.751809 5.630514 41 H 3.369662 5.280062 4.272432 3.172681 4.523886 42 H 3.390750 7.977518 4.877976 6.933500 6.066761 43 H 2.136516 7.994220 4.119918 6.556854 4.579254 44 H 2.813416 5.156331 2.673263 3.645019 2.556162 45 H 4.109555 4.603395 3.784965 2.558644 3.023075 46 H 4.246820 7.427319 6.271328 2.645510 3.063039 47 H 4.425964 8.601981 6.839901 3.873592 2.512080 48 H 3.062081 7.887295 5.749828 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312167 0.000000 38 H 4.712161 2.456458 0.000000 39 H 6.302979 4.960223 4.307014 0.000000 40 H 4.764233 4.301340 4.959151 2.472218 0.000000 41 H 8.207645 8.803795 10.085498 7.323695 5.425311 42 H 11.096166 12.249429 13.921817 11.567035 9.485193 43 H 9.734940 11.177512 13.144225 11.543302 9.235516 44 H 6.030363 7.107109 9.061128 8.306145 6.113415 45 H 4.832728 5.528865 7.345053 6.678431 4.606700 46 H 5.806959 6.876201 8.453108 6.377282 4.041486 47 H 5.372182 6.964987 8.865006 7.545896 5.158553 48 H 6.702981 8.111890 9.923970 8.087157 5.702631 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089950 1.771774 0.000000 46 H 3.494498 6.390398 6.054171 4.766648 4.410676 47 H 4.896082 6.869823 5.981175 4.904673 4.824806 48 H 3.557385 5.128039 4.538489 4.413755 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608530999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000010 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2865 2405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000762 0.000000357 2 9 0.000000317 0.000001134 0.000000670 3 9 -0.000000488 0.000000302 -0.000000124 4 8 -0.000000169 -0.000000020 -0.000000094 5 7 0.000000736 -0.000000152 0.000000323 6 7 0.000000790 -0.000000645 0.000000243 7 7 0.000001003 -0.000000601 0.000000377 8 7 -0.000000098 0.000000005 0.000000002 9 7 -0.000000387 -0.000002087 -0.000001151 10 6 0.000001006 -0.000000762 0.000000171 11 6 0.000000915 -0.000000061 0.000000392 12 6 0.000000511 0.000000248 0.000000339 13 6 0.000000047 0.000000242 0.000000207 14 6 -0.000000193 0.000000649 0.000000179 15 6 -0.000000704 0.000000855 0.000000000 16 6 -0.000000289 0.000000492 0.000000167 17 6 0.000000023 0.000000312 0.000000028 18 6 -0.000000063 -0.000000048 -0.000000076 19 6 -0.000000234 -0.000001807 -0.000000864 20 6 -0.000000162 -0.000000461 -0.000000388 21 6 -0.000000037 -0.000000634 -0.000000380 22 6 -0.000000256 -0.000000982 -0.000000439 23 6 -0.000000308 -0.000001294 -0.000000808 24 6 -0.000000455 -0.000001117 -0.000000958 25 6 -0.000000480 -0.000000695 -0.000000549 26 6 0.000000014 0.000000527 0.000000199 27 6 -0.000000229 0.000000309 0.000000020 28 6 -0.000000286 0.000000537 0.000000041 29 6 -0.000000109 0.000000882 0.000000339 30 6 0.000000054 0.000001106 0.000000561 31 6 0.000000080 0.000000929 0.000000431 32 1 0.000001078 -0.000001198 0.000000085 33 1 0.000000972 0.000000160 0.000000665 34 1 -0.000000152 -0.000000148 -0.000000203 35 1 -0.000000029 0.000000959 0.000000420 36 1 0.000000000 0.000000318 0.000000171 37 1 0.000000153 -0.000000467 -0.000000101 38 1 0.000000044 -0.000001186 -0.000000478 39 1 -0.000000606 -0.000001344 -0.000000956 40 1 -0.000000509 -0.000000611 -0.000000534 41 1 -0.000000373 0.000000024 -0.000000176 42 1 -0.000000180 0.000001032 0.000000357 43 1 0.000000190 0.000001403 0.000000736 44 1 0.000000646 0.000000450 0.000000641 45 1 0.000000571 0.000000082 0.000000335 46 1 -0.000000810 0.000000541 -0.000000219 47 1 -0.000000810 0.000001059 0.000000003 48 1 -0.000000717 0.000000999 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000038 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= -1.64D-11 DEPred=-6.70D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.38636087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13960 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11699 0.00000 0.00000 -0.00000 -0.00000 -3.11699 D88 0.01522 -0.00000 0.00000 -0.00000 -0.00000 0.01522 D89 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D90 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D91 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D92 -3.13167 -0.00000 0.00000 -0.00000 -0.00000 -3.13167 D93 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D95 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D96 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13287 -0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D100 0.00491 -0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.912390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979596 6.699424 2 9 0 -1.992924 10.817323 2.790005 3 9 0 2.391711 9.344654 -0.041146 4 8 0 1.083762 8.428160 4.480958 5 7 0 1.110823 11.214833 5.090535 6 7 0 2.125992 10.941467 5.938225 7 7 0 2.680518 12.652099 4.565132 8 7 0 -0.489388 7.380089 6.492351 9 7 0 3.766343 4.199572 11.972107 10 6 0 3.039779 11.828147 5.583315 11 6 0 1.458935 12.232369 4.281675 12 6 0 -0.109647 10.439075 5.114309 13 6 0 -0.053141 9.196324 4.182763 14 6 0 -1.352564 8.344650 4.379815 15 6 0 -1.369938 7.119553 3.456024 16 6 0 -1.475391 7.895774 5.810368 17 6 0 -2.183661 7.277675 8.054403 18 6 0 -0.864067 7.030347 7.772209 19 6 0 2.981161 4.681617 11.262031 20 6 0 0.123592 6.433525 8.681912 21 6 0 -0.110621 6.362673 10.063654 22 6 0 0.819994 5.786783 10.912808 23 6 0 2.016299 5.273477 10.389822 24 6 0 2.265881 5.345502 9.012173 25 6 0 1.325440 5.920800 8.171882 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188579 9.284518 1.974887 28 6 0 1.303360 9.709065 0.659848 29 6 0 0.339645 10.492822 0.044273 30 6 0 -0.778889 10.860409 0.785720 31 6 0 -0.891558 10.436091 2.100028 32 1 0 3.997578 11.885199 6.083293 33 1 0 0.800411 12.633043 3.523727 34 1 0 0.898003 7.980128 5.330226 35 1 0 -2.210838 8.979672 4.144136 36 1 0 -2.733857 7.070055 8.960983 37 1 0 -1.020719 6.776005 10.485692 38 1 0 0.630790 5.739458 11.979769 39 1 0 3.190818 4.948486 8.607679 40 1 0 1.513927 5.969666 7.105320 41 1 0 1.961094 8.671635 2.422039 42 1 0 0.462828 10.805712 -0.986427 43 1 0 -1.565312 11.471714 0.356973 44 1 0 -0.941785 11.087786 4.836467 45 1 0 -0.251473 10.115233 6.146730 46 1 0 -0.490357 6.497012 3.635661 47 1 0 -2.265423 6.519788 3.637636 48 1 0 -1.371628 7.427561 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447166 3.883773 5.610026 2.852693 0.000000 6 N 5.939302 5.185766 6.194618 3.086516 1.350509 7 N 7.633146 5.325273 5.678064 4.516456 2.192197 8 N 2.556047 5.270917 7.405865 2.760246 4.385320 9 N 9.349190 12.699400 13.140766 9.010799 10.179475 10 C 7.219440 5.844009 6.182418 4.074444 2.083232 11 C 6.595994 4.017806 5.281643 3.827854 1.345665 12 C 4.088700 3.015326 5.833804 2.422630 1.446345 13 C 4.036805 2.886203 4.882695 1.404117 2.500648 14 C 2.848751 3.008599 5.879158 2.439854 3.848551 15 C 3.715523 3.808568 5.597435 2.963712 5.059359 16 C 1.737195 4.233897 7.161979 2.932581 4.268818 17 C 1.714619 6.346603 9.525983 4.976864 5.927845 18 C 2.543212 6.359077 8.775228 4.071886 5.348036 19 C 8.188818 11.582903 12.241454 7.976194 9.179785 20 C 3.982842 7.642768 9.471578 4.748527 6.060819 21 C 4.699231 8.734584 10.828706 6.071185 7.054595 22 C 6.073790 9.959858 11.624020 6.958098 7.965373 23 C 6.764640 10.225718 11.203593 6.762863 8.012617 24 C 6.297183 9.316310 9.898063 5.606433 7.152793 25 C 4.981853 7.997004 8.961782 4.468577 6.129237 26 C 5.268038 2.374853 3.627100 2.359879 3.018029 27 C 6.424980 3.624343 2.348518 2.650420 3.665981 28 C 7.595436 4.078148 1.344878 4.036066 4.683523 29 C 7.844187 3.617350 2.352990 4.949820 5.155654 30 C 6.931970 2.343692 3.610253 4.800009 4.714664 31 C 5.611596 1.354404 4.068872 3.688158 3.682268 32 H 8.007352 6.918975 6.822165 4.796761 3.125431 33 H 6.776551 3.411438 5.104318 4.321761 2.136015 34 H 4.098938 4.781198 5.739750 0.978006 3.250547 35 H 2.845901 2.293059 6.231634 3.357381 4.114006 36 H 2.448585 7.257546 10.605828 6.040637 6.851359 37 H 4.423414 8.746487 11.360324 6.573833 7.304408 38 H 6.770044 10.822215 12.672832 7.979126 8.813155 39 H 7.122444 9.754986 9.734836 5.794622 7.480895 40 H 4.926435 7.376972 7.951919 3.621672 5.633261 41 H 6.560959 4.513716 2.589530 2.251253 3.783079 42 H 8.877647 4.504696 2.597853 5.994215 6.125091 43 H 7.374421 2.555528 4.510091 5.769582 5.443739 44 H 4.150523 2.316474 6.159693 3.361969 2.072170 45 H 3.497472 3.846191 6.772742 2.721004 2.044631 46 H 4.208443 4.651659 5.471224 2.630915 5.190209 47 H 3.463478 4.388797 6.572838 3.945899 5.962667 48 H 4.611358 3.467377 4.882057 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446439 0.000000 9 N 9.195196 11.291037 7.632474 0.000000 10 C 1.321805 1.358184 5.750355 9.976959 0.000000 11 C 2.203530 1.322417 5.676942 11.357495 2.087278 12 C 2.435019 3.603345 3.376477 10.049083 3.473956 13 C 3.297847 4.422837 2.970391 10.011487 4.295834 14 C 4.612207 5.903746 2.477551 10.051257 5.733745 15 C 5.743681 6.945890 3.172149 10.364909 6.792777 16 C 4.718321 6.437765 1.305080 8.894083 5.991816 17 C 6.039428 8.044855 2.306741 7.760520 7.355093 18 C 5.253648 7.379264 1.378673 6.862443 6.561262 19 C 8.261959 10.414771 6.486626 1.163221 9.128206 20 C 5.644376 7.883935 2.462906 5.393103 6.870764 21 C 6.556445 8.808013 3.732667 4.832395 7.737562 22 C 7.281681 9.533473 4.877862 3.510317 8.356375 23 C 7.207972 9.424026 5.089848 2.592210 8.192296 24 C 6.386200 8.563554 4.252124 3.510804 7.374325 25 C 5.553126 7.755983 2.871227 4.833461 6.673558 26 C 4.022944 4.382449 4.426895 11.345025 4.658961 27 C 4.396847 4.502872 5.181690 11.508516 4.787247 28 C 5.482408 5.080281 6.531170 12.821388 5.634375 29 C 6.175029 5.529948 7.207921 13.914757 6.305140 30 C 5.915505 5.427854 6.690447 13.789892 6.207709 31 C 4.908438 4.873106 5.365948 12.571720 5.433831 32 H 2.101074 2.151185 6.371516 9.685064 1.081949 33 H 3.232397 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058660 1.906682 8.162999 4.411179 35 H 5.086796 6.131013 3.322073 10.947747 6.144430 36 H 6.909634 8.932983 3.350806 7.717456 8.208712 37 H 6.923317 9.125824 4.073573 5.635903 8.126812 38 H 8.111522 10.342284 5.835942 3.493279 9.153686 39 H 6.646478 8.714829 4.891955 3.494492 7.516603 40 H 5.143495 7.243508 2.525529 5.647320 6.242316 41 H 4.188423 4.577610 4.923454 10.698694 4.595736 42 H 7.122875 6.256764 8.280926 14.915693 7.130747 43 H 6.712470 6.093356 7.452642 14.704487 6.974852 44 H 3.262902 3.954969 4.085784 10.978675 4.118102 45 H 2.525564 4.187328 2.767141 9.223497 3.752845 46 H 5.648032 6.985948 2.990068 9.638156 6.684027 47 H 6.642927 7.932706 3.470420 10.546517 7.753032 48 H 6.086539 6.954889 4.179178 11.326863 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393188 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901280 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969534 2.522563 1.504346 2.481244 17 C 7.214636 4.789586 4.817668 3.915578 4.672498 18 C 6.681407 4.387825 4.270033 3.670743 4.346644 19 C 10.395018 8.971951 8.927800 8.919859 9.263334 20 C 7.400798 5.369043 5.282674 4.933505 5.478246 21 C 8.387379 6.411948 6.528229 6.146274 6.769012 22 C 9.269613 7.492038 7.594790 7.344568 7.885157 23 C 9.276113 7.683364 7.628820 7.543309 7.934239 24 C 8.393909 6.839661 6.597719 6.598998 6.872935 25 C 7.415351 5.641190 5.342529 5.237033 5.562498 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752890 3.588086 2.534632 3.622767 3.664266 28 C 4.416888 4.729876 3.809715 4.770086 4.655180 29 C 4.715338 5.090189 4.354571 5.125929 5.093296 30 C 4.371708 4.400237 3.851725 4.424440 4.633990 31 C 3.675733 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460886 5.220191 6.637872 7.643570 33 H 1.081054 2.858610 3.601932 4.874269 5.925670 34 H 4.415388 2.666158 1.923663 2.470062 3.065417 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131723 5.747493 5.876959 4.951733 5.671622 37 H 8.626147 6.565050 6.820635 6.312883 7.046716 38 H 10.104670 8.352795 8.556342 8.275265 8.863510 39 H 8.646888 7.296798 6.938824 7.074679 7.214817 40 H 6.870039 5.155165 4.626917 4.613642 4.791271 41 H 4.048362 3.828855 2.726278 3.862659 3.817573 42 H 5.548016 6.138496 5.438463 6.176490 6.056581 43 H 5.012779 5.081098 4.701141 5.099711 5.346362 44 H 2.716858 1.091089 2.189668 2.811061 4.223246 45 H 3.299422 1.091275 2.177360 2.733012 4.179110 46 H 6.091912 4.227434 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028501 2.502837 3.717684 1.403242 22 C 5.979258 4.406266 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944598 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247891 5.756036 10.290126 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365225 28 C 6.126772 8.529386 7.903098 11.853124 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491485 7.769959 32 H 6.778155 7.957529 7.075141 8.929951 7.175050 33 H 5.731467 7.623101 7.225669 11.307617 8.093144 34 H 2.422942 4.172677 3.157571 7.099721 3.771670 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741400 2.729875 4.583036 2.163414 38 H 6.866382 5.069097 4.648070 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784549 4.035320 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521882 8.787647 8.671979 13.627037 9.876252 44 H 3.379668 5.139486 5.008736 9.885160 6.130630 45 H 2.556778 3.927378 3.540336 8.132676 4.485844 46 H 2.766980 4.796039 4.187497 8.573717 5.083858 47 H 2.690400 4.482065 4.395357 9.435938 5.582075 48 H 3.436364 5.706827 5.403154 10.241453 6.526130 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036283 9.077189 9.030879 7.922138 6.712023 27 C 8.697888 9.605021 9.358669 8.136327 7.052381 28 C 10.081134 10.988227 10.717048 9.472511 8.413209 29 C 10.846607 11.853379 11.708250 10.518010 9.377271 30 C 10.332293 11.439231 11.457122 10.361436 9.131447 31 C 8.978972 10.109924 10.189646 9.146653 7.884817 32 H 7.951030 8.403091 8.135510 7.371889 6.861238 33 H 9.105941 10.073240 10.138286 9.240070 8.181393 34 H 5.102826 5.998505 5.846029 4.729596 3.535328 35 H 6.804432 8.074367 8.403164 7.546257 6.171280 36 H 2.932173 4.252794 5.275723 5.289053 4.292011 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247278 9.039781 8.662337 7.388229 6.405610 42 H 11.923663 12.919327 12.745114 11.534162 10.415425 43 H 11.065175 12.224311 12.324940 11.274795 10.012087 44 H 7.095140 8.253872 8.567158 7.790986 6.554620 45 H 5.426218 6.526792 6.825629 6.107222 4.917434 46 H 6.440602 7.428210 7.307465 6.150586 4.920004 47 H 6.779497 7.936323 8.091876 7.127224 5.814849 48 H 7.831909 8.934952 8.934958 7.822174 6.539960 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626969 5.615427 6.434915 7.196454 7.206186 33 H 3.175257 3.709743 4.123640 4.110894 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106898 36 H 7.302173 8.312333 9.600643 10.033418 9.220825 37 H 8.340675 9.143710 10.514342 11.166403 10.527596 38 H 10.055524 10.629028 12.014605 12.850498 12.390240 39 H 8.144230 8.173375 9.454820 10.592487 10.577923 40 H 5.893123 6.116816 7.454633 8.467364 8.313466 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938187 4.996115 4.060392 45 H 3.463059 4.490892 5.717373 6.142636 5.438188 46 H 3.324181 3.653380 4.731826 5.436311 5.219641 47 H 4.007285 4.726372 5.636925 5.956815 5.402240 48 H 2.666387 3.192211 3.926267 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470701 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042227 4.992252 0.000000 35 H 2.835495 7.123683 4.774898 3.474304 0.000000 36 H 7.861105 8.762359 8.544100 5.215462 5.207898 37 H 9.150534 8.406443 9.278489 5.631184 6.818201 38 H 11.044690 9.158265 10.911229 7.021996 8.942649 39 H 9.440822 7.425724 9.519087 5.018920 8.084032 40 H 7.126588 6.496660 7.598519 2.751777 5.630508 41 H 3.369662 5.280061 4.272429 3.172680 4.523884 42 H 3.390750 7.977512 4.877970 6.933499 6.066761 43 H 2.136516 7.994214 4.119911 6.556854 4.579256 44 H 2.813419 5.156331 2.673266 3.645018 2.556162 45 H 4.109557 4.603394 3.784966 2.558641 3.023077 46 H 4.246819 7.427316 6.271323 2.645511 3.063039 47 H 4.425965 8.601980 6.839897 3.873593 2.512081 48 H 3.062081 7.887293 5.749822 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312151 0.000000 38 H 4.712155 2.456457 0.000000 39 H 6.302988 4.960223 4.307014 0.000000 40 H 4.764243 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803813 10.085513 7.323674 5.425285 42 H 11.096166 12.249447 13.921831 11.567018 9.485173 43 H 9.734942 11.177532 13.144238 11.543285 9.235498 44 H 6.030367 7.107139 9.061146 8.306109 6.113376 45 H 4.832739 5.528903 7.345075 6.678391 4.606653 46 H 5.806955 6.876194 8.453106 6.377299 4.041507 47 H 5.372174 6.964970 8.864996 7.545919 5.158581 48 H 6.702976 8.111887 9.923969 8.087169 5.702644 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494493 6.390396 6.054171 4.766648 4.410676 47 H 4.896077 6.869822 5.981177 4.904673 4.824808 48 H 3.557381 5.128038 4.538490 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609695601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 1482. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000739 0.000000337 2 9 0.000000327 0.000001103 0.000000699 3 9 -0.000000466 0.000000321 -0.000000150 4 8 -0.000000149 -0.000000086 -0.000000143 5 7 0.000000678 -0.000000159 0.000000334 6 7 0.000000795 -0.000000596 0.000000146 7 7 0.000001125 -0.000000506 0.000000392 8 7 -0.000000270 0.000000136 -0.000000197 9 7 -0.000000435 -0.000002063 -0.000001188 10 6 0.000000946 -0.000000815 0.000000173 11 6 0.000000990 -0.000000152 0.000000520 12 6 0.000000498 0.000000095 0.000000403 13 6 0.000000019 0.000000426 0.000000104 14 6 -0.000000181 0.000000689 0.000000214 15 6 -0.000000641 0.000000797 -0.000000020 16 6 -0.000000027 0.000000458 0.000000083 17 6 -0.000000066 0.000000308 0.000000159 18 6 -0.000000243 -0.000000039 -0.000000019 19 6 -0.000000422 -0.000001696 -0.000001052 20 6 -0.000000206 -0.000000478 -0.000000245 21 6 0.000000006 -0.000000647 -0.000000221 22 6 0.000000083 -0.000001101 -0.000000588 23 6 -0.000000379 -0.000001272 -0.000000742 24 6 -0.000000460 -0.000001187 -0.000000633 25 6 -0.000000310 -0.000000793 -0.000000565 26 6 -0.000000075 0.000000534 0.000000237 27 6 -0.000000245 0.000000350 0.000000014 28 6 -0.000000287 0.000000487 0.000000114 29 6 -0.000000159 0.000000914 0.000000304 30 6 0.000000086 0.000001095 0.000000496 31 6 0.000000155 0.000000887 0.000000544 32 1 0.000001049 -0.000001150 0.000000078 33 1 0.000000916 0.000000195 0.000000593 34 1 -0.000000196 -0.000000147 -0.000000112 35 1 -0.000000046 0.000000960 0.000000399 36 1 0.000000077 0.000000307 0.000000164 37 1 0.000000141 -0.000000405 -0.000000122 38 1 0.000000052 -0.000001151 -0.000000532 39 1 -0.000000653 -0.000001363 -0.000000969 40 1 -0.000000549 -0.000000620 -0.000000626 41 1 -0.000000344 0.000000039 -0.000000204 42 1 -0.000000180 0.000001030 0.000000363 43 1 0.000000185 0.000001398 0.000000739 44 1 0.000000685 0.000000498 0.000000542 45 1 0.000000542 0.000000045 0.000000351 46 1 -0.000000849 0.000000546 -0.000000237 47 1 -0.000000834 0.000001058 0.000000013 48 1 -0.000000721 0.000001008 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000616 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 0.000000038 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= 0.00D+00 DEPred=-7.91D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.47616484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-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 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000022 0.000004 NO Predicted change in Energy=-8.623838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979600 6.699424 2 9 0 -1.992927 10.817314 2.790001 3 9 0 2.391721 9.344666 -0.041142 4 8 0 1.083765 8.428163 4.480960 5 7 0 1.110814 11.214837 5.090537 6 7 0 2.125983 10.941473 5.938228 7 7 0 2.680503 12.652114 4.565143 8 7 0 -0.489387 7.380085 6.492349 9 7 0 3.766338 4.199557 11.972102 10 6 0 3.039766 11.828158 5.583323 11 6 0 1.458922 12.232378 4.281683 12 6 0 -0.109653 10.439074 5.114308 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352561 8.344645 4.379812 15 6 0 -1.369929 7.119548 3.456022 16 6 0 -1.475388 7.895771 5.810365 17 6 0 -2.183657 7.277681 8.054404 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981158 4.681605 11.262027 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110601 6.362709 10.063658 22 6 0 0.820012 5.786815 10.912811 23 6 0 2.016297 5.273469 10.389819 24 6 0 2.265863 5.345459 9.012165 25 6 0 1.325423 5.920761 8.171875 26 6 0 0.072056 9.645870 2.730913 27 6 0 1.188584 9.284524 1.974889 28 6 0 1.303367 9.709072 0.659850 29 6 0 0.339649 10.492824 0.044273 30 6 0 -0.778889 10.860405 0.785718 31 6 0 -0.891558 10.436087 2.100026 32 1 0 3.997565 11.885214 6.083303 33 1 0 0.800397 12.633052 3.523736 34 1 0 0.898005 7.980130 5.330227 35 1 0 -2.210837 8.979664 4.144131 36 1 0 -2.733851 7.070063 8.960986 37 1 0 -1.020683 6.776074 10.485699 38 1 0 0.630823 5.739519 11.979775 39 1 0 3.190785 4.948412 8.607667 40 1 0 1.513896 5.969601 7.105309 41 1 0 1.961102 8.671645 2.422042 42 1 0 0.462832 10.805715 -0.986426 43 1 0 -1.565314 11.471707 0.356970 44 1 0 -0.941791 11.087783 4.836461 45 1 0 -0.251482 10.115233 6.146729 46 1 0 -0.490347 6.497009 3.635661 47 1 0 -2.265413 6.519781 3.637632 48 1 0 -1.371617 7.427555 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447156 3.883774 5.610026 2.852694 0.000000 6 N 5.939292 5.185766 6.194616 3.086515 1.350509 7 N 7.633135 5.325276 5.678069 4.516461 2.192197 8 N 2.556046 5.270916 7.405866 2.760246 4.385321 9 N 9.349189 12.699402 13.140766 9.010800 10.179484 10 C 7.219429 5.844010 6.182419 4.074446 2.083232 11 C 6.595983 4.017808 5.281648 3.827859 1.345665 12 C 4.088691 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715528 3.808567 5.597438 2.963712 5.059360 16 C 1.737195 4.233894 7.161980 2.932580 4.268816 17 C 1.714619 6.346599 9.525984 4.976862 5.927836 18 C 2.543211 6.359075 8.775229 4.071884 5.348032 19 C 8.188816 11.582905 12.241454 7.976194 9.179793 20 C 3.982842 7.642766 9.471578 4.748526 6.060818 21 C 4.699232 8.734572 10.828697 6.071172 7.054568 22 C 6.073791 9.959848 11.624011 6.958088 7.965353 23 C 6.764639 10.225719 11.203594 6.762863 8.012623 24 C 6.297181 9.316320 9.898074 5.606446 7.152825 25 C 4.981851 7.997014 8.961794 4.468592 6.129269 26 C 5.268036 2.374853 3.627100 2.359879 3.018029 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683523 29 C 7.844186 3.617350 2.352990 4.949821 5.155655 30 C 6.931967 2.343692 3.610253 4.800010 4.714665 31 C 5.611592 1.354404 4.068872 3.688157 3.682269 32 H 8.007342 6.918977 6.822165 4.796763 3.125431 33 H 6.776540 3.411441 5.104326 4.321766 2.136015 34 H 4.098935 4.781197 5.739752 0.978006 3.250549 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257542 10.605829 6.040634 6.851348 37 H 4.423417 8.746465 11.360305 6.573811 7.304359 38 H 6.770046 10.822201 12.672817 7.979110 8.813121 39 H 7.122442 9.755004 9.734857 5.794645 7.480946 40 H 4.926430 7.376992 7.951943 3.621705 5.633319 41 H 6.560961 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125092 43 H 7.374417 2.555528 4.510091 5.769582 5.443740 44 H 4.150515 2.316472 6.159689 3.361969 2.072169 45 H 3.497460 3.846189 6.772742 2.721006 2.044632 46 H 4.208448 4.651658 5.471229 2.630916 5.190210 47 H 3.463487 4.388794 6.572842 3.945899 5.962667 48 H 4.611363 3.467376 4.882060 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446442 0.000000 9 N 9.195207 11.291050 7.632473 0.000000 10 C 1.321805 1.358184 5.750357 9.976972 0.000000 11 C 2.203530 1.322417 5.676945 11.357505 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297846 4.422839 2.970392 10.011489 4.295835 14 C 4.612206 5.903748 2.477551 10.051256 5.733746 15 C 5.743680 6.945893 3.172147 10.364903 6.792778 16 C 4.718318 6.437764 1.305080 8.894082 5.991814 17 C 6.039418 8.044844 2.306741 7.760518 7.355082 18 C 5.253643 7.379260 1.378673 6.862442 6.561257 19 C 8.261968 10.414781 6.486625 1.163221 9.128217 20 C 5.644375 7.883934 2.462906 5.393102 6.870763 21 C 6.556415 8.807982 3.732664 4.832395 7.737529 22 C 7.281657 9.533448 4.877860 3.510317 8.356349 23 C 7.207979 9.424033 5.089848 2.592210 8.192303 24 C 6.386238 8.563594 4.252126 3.510804 7.374366 25 C 5.553163 7.756021 2.871231 4.833460 6.673598 26 C 4.022943 4.382453 4.426895 11.345026 4.658962 27 C 4.396845 4.502876 5.181691 11.508517 4.787248 28 C 5.482406 5.080286 6.531170 12.821389 5.634376 29 C 6.175028 5.529954 7.207921 13.914759 6.305142 30 C 5.915505 5.427859 6.690447 13.789894 6.207711 31 C 4.908438 4.873110 5.365947 12.571722 5.433832 32 H 2.101074 2.151185 6.371518 9.685078 1.081949 33 H 3.232397 2.149346 6.170079 12.300225 3.147146 34 H 3.262997 5.058665 1.906682 8.163000 4.411182 35 H 5.086795 6.131015 3.322074 10.947747 6.144430 36 H 6.909622 8.932970 3.350806 7.717453 8.208699 37 H 6.923262 9.125766 4.073567 5.635903 8.126752 38 H 8.111482 10.342240 5.835938 3.493278 9.153641 39 H 6.646540 8.714896 4.891959 3.494491 7.516673 40 H 5.143563 7.243576 2.525535 5.647320 6.242389 41 H 4.188420 4.577614 4.923456 10.698695 4.595736 42 H 7.122874 6.256770 8.280926 14.915694 7.130749 43 H 6.712471 6.093361 7.452642 14.704488 6.974854 44 H 3.262903 3.954966 4.085787 10.978684 4.118101 45 H 2.525566 4.187328 2.767144 9.223506 3.752846 46 H 5.648031 6.985953 2.990065 9.638148 6.684029 47 H 6.642926 7.932709 3.470418 10.546509 7.753033 48 H 6.086538 6.954894 4.179176 11.326856 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393191 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214626 4.789578 4.817666 3.915579 4.672502 18 C 6.681403 4.387822 4.270032 3.670743 4.346645 19 C 10.395027 8.971957 8.927802 8.919858 9.263328 20 C 7.400798 5.369043 5.282673 4.933505 5.478244 21 C 8.387351 6.411928 6.528217 6.146270 6.769015 22 C 9.269592 7.492024 7.594781 7.344565 7.885158 23 C 9.276120 7.683368 7.628821 7.543308 7.934234 24 C 8.393942 6.839684 6.597732 6.599000 6.872925 25 C 7.415384 5.641215 5.342543 5.237036 5.562489 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752895 3.588085 2.534632 3.622768 3.664269 28 C 4.416893 4.729875 3.809715 4.770087 4.655182 29 C 4.715343 5.090188 4.354571 5.125929 5.093298 30 C 4.371713 4.400237 3.851725 4.424439 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460887 5.220192 6.637872 7.643571 33 H 1.081054 2.858610 3.601936 4.874272 5.925675 34 H 4.415392 2.666159 1.923663 2.470062 3.065415 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131711 5.747485 5.876957 4.951734 5.671627 37 H 8.626095 6.565012 6.820613 6.312876 7.046723 38 H 10.104632 8.352770 8.556327 8.275260 8.863513 39 H 8.646944 7.296836 6.938846 7.074683 7.214803 40 H 6.870099 5.155210 4.626945 4.613647 4.791254 41 H 4.048366 3.828855 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176490 6.056582 43 H 5.012784 5.081097 4.701141 5.099710 5.346362 44 H 2.716855 1.091089 2.189667 2.811061 4.223246 45 H 3.299421 1.091275 2.177361 2.733011 4.179109 46 H 6.091917 4.227435 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764130 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756035 10.290127 6.762854 27 C 4.871987 7.236016 6.550083 10.519084 7.365226 28 C 6.126773 8.529386 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546381 30 C 5.875479 8.224541 7.967913 12.730616 9.097341 31 C 4.534388 6.862919 6.616152 11.491487 7.769958 32 H 6.778153 7.957518 7.075137 8.929964 7.175049 33 H 5.731466 7.623092 7.225666 11.307625 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940757 37 H 4.828998 2.741407 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648070 2.675522 3.408054 39 H 6.187486 5.883555 4.634031 2.675960 3.408626 40 H 3.784552 4.035313 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059202 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671977 13.627038 9.876251 44 H 3.379668 5.139480 5.008735 9.885168 6.130632 45 H 2.556775 3.927369 3.540333 8.132684 4.485845 46 H 2.766980 4.796043 4.187497 8.573710 5.083856 47 H 2.690401 4.482072 4.395359 9.435932 5.582074 48 H 3.436364 5.706831 5.403154 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036272 9.077179 9.030880 7.922149 6.712036 27 C 8.697878 9.605012 9.358670 8.136339 7.052393 28 C 10.081124 10.988217 10.717048 9.472522 8.413221 29 C 10.846597 11.853370 11.708250 10.518021 9.377282 30 C 10.332282 11.439222 11.457123 10.361447 9.131458 31 C 8.978961 10.109914 10.189647 9.146664 7.884828 32 H 7.950995 8.403062 8.135518 7.371935 6.861280 33 H 9.105916 10.073220 10.138292 9.240100 8.181424 34 H 5.102814 5.998496 5.846029 4.729608 3.535342 35 H 6.804429 8.074364 8.403163 7.546260 6.171283 36 H 2.932179 4.252797 5.275720 5.289046 4.292004 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247268 9.039772 8.662338 7.388242 6.405624 42 H 11.923653 12.919318 12.745114 11.534173 10.415436 43 H 11.065164 12.224302 12.324940 11.274805 10.012097 44 H 7.095124 8.253861 8.567164 7.791009 6.554644 45 H 5.426198 6.526778 6.825636 6.107249 4.917462 46 H 6.440604 7.428211 7.307459 6.150573 4.919991 47 H 6.779506 7.936329 8.091870 7.127209 5.814833 48 H 7.831910 8.934951 8.934953 7.822165 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626970 5.615427 6.434915 7.196456 7.206188 33 H 3.175264 3.709751 4.123648 4.110903 3.623970 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340654 9.143690 10.514323 11.166383 10.527576 38 H 10.055509 10.629013 12.014590 12.850483 12.390225 39 H 8.144250 8.173397 9.454841 10.592506 10.577942 40 H 5.893148 6.116841 7.454656 8.467386 8.313486 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324183 3.653385 4.731830 5.436314 5.219642 47 H 4.007286 4.726375 5.636928 5.956816 5.402239 48 H 2.666388 3.192214 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470702 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042229 4.992256 0.000000 35 H 2.835494 7.123683 4.774899 3.474304 0.000000 36 H 7.861102 8.762345 8.544089 5.215458 5.207899 37 H 9.150512 8.406379 9.278440 5.631163 6.818193 38 H 11.044675 9.158215 10.911194 7.021981 8.942645 39 H 9.440841 7.425802 9.519138 5.018940 8.084037 40 H 7.126609 6.496737 7.598574 2.751811 5.630514 41 H 3.369662 5.280060 4.272436 3.172682 4.523886 42 H 3.390750 7.977514 4.877978 6.933500 6.066761 43 H 2.136516 7.994217 4.119918 6.556854 4.579254 44 H 2.813416 5.156331 2.673262 3.645019 2.556162 45 H 4.109556 4.603396 3.784965 2.558644 3.023075 46 H 4.246820 7.427318 6.271330 2.645510 3.063039 47 H 4.425965 8.601981 6.839901 3.873592 2.512080 48 H 3.062081 7.887294 5.749829 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312168 0.000000 38 H 4.712162 2.456458 0.000000 39 H 6.302979 4.960223 4.307014 0.000000 40 H 4.764232 4.301340 4.959151 2.472218 0.000000 41 H 8.207645 8.803794 10.085498 7.323696 5.425313 42 H 11.096166 12.249428 13.921816 11.567037 9.485194 43 H 9.734939 11.177511 13.144224 11.543303 9.235517 44 H 6.030361 7.107105 9.061125 8.306145 6.113416 45 H 4.832728 5.528862 7.345051 6.678432 4.606701 46 H 5.806960 6.876201 8.453109 6.377281 4.041485 47 H 5.372182 6.964988 8.865007 7.545896 5.158552 48 H 6.702981 8.111891 9.923971 8.087157 5.702631 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566482 7.202008 6.089950 1.771774 0.000000 46 H 3.494498 6.390399 6.054172 4.766648 4.410676 47 H 4.896081 6.869823 5.981175 4.904672 4.824807 48 H 3.557384 5.128039 4.538490 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608437329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000018 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2968 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2865 2405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000138 0.000000805 0.000000342 2 9 0.000000294 0.000001141 0.000000679 3 9 -0.000000509 0.000000308 -0.000000103 4 8 -0.000000155 -0.000000026 -0.000000078 5 7 0.000000824 -0.000000195 0.000000382 6 7 0.000000696 -0.000000583 0.000000150 7 7 0.000001082 -0.000000541 0.000000353 8 7 -0.000000196 -0.000000006 0.000000114 9 7 -0.000000328 -0.000002124 -0.000001101 10 6 0.000001001 -0.000000821 0.000000232 11 6 0.000000834 -0.000000142 0.000000423 12 6 0.000000561 0.000000307 0.000000366 13 6 0.000000038 0.000000189 0.000000260 14 6 -0.000000219 0.000000659 0.000000141 15 6 -0.000000702 0.000000859 -0.000000000 16 6 -0.000000099 0.000000417 0.000000269 17 6 0.000000046 0.000000280 0.000000121 18 6 0.000000075 0.000000003 -0.000000331 19 6 -0.000000489 -0.000001652 -0.000001079 20 6 -0.000000155 -0.000000481 -0.000000393 21 6 -0.000000076 -0.000000604 -0.000000427 22 6 -0.000000185 -0.000001023 -0.000000443 23 6 -0.000000106 -0.000001407 -0.000000718 24 6 -0.000000484 -0.000001111 -0.000000867 25 6 -0.000000527 -0.000000669 -0.000000541 26 6 -0.000000015 0.000000528 0.000000226 27 6 -0.000000181 0.000000297 -0.000000017 28 6 -0.000000283 0.000000554 -0.000000006 29 6 -0.000000126 0.000000874 0.000000375 30 6 0.000000074 0.000001092 0.000000562 31 6 0.000000069 0.000000967 0.000000359 32 1 0.000001078 -0.000001185 0.000000080 33 1 0.000000962 0.000000182 0.000000630 34 1 -0.000000165 -0.000000133 -0.000000226 35 1 -0.000000045 0.000000968 0.000000413 36 1 -0.000000022 0.000000321 0.000000169 37 1 0.000000158 -0.000000473 -0.000000097 38 1 0.000000025 -0.000001179 -0.000000464 39 1 -0.000000617 -0.000001338 -0.000000965 40 1 -0.000000511 -0.000000615 -0.000000500 41 1 -0.000000361 0.000000016 -0.000000163 42 1 -0.000000180 0.000001028 0.000000369 43 1 0.000000200 0.000001394 0.000000742 44 1 0.000000634 0.000000456 0.000000636 45 1 0.000000560 0.000000062 0.000000316 46 1 -0.000000807 0.000000540 -0.000000216 47 1 -0.000000812 0.000001062 0.000000006 48 1 -0.000000718 0.000001000 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000044 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= 1.64D-11 DEPred=-8.62D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.80819119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 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 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.605614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979598 6.699425 2 9 0 -1.992925 10.817322 2.790003 3 9 0 2.391711 9.344653 -0.041146 4 8 0 1.083762 8.428162 4.480959 5 7 0 1.110822 11.214833 5.090535 6 7 0 2.125988 10.941470 5.938229 7 7 0 2.680521 12.652096 4.565132 8 7 0 -0.489388 7.380090 6.492352 9 7 0 3.766343 4.199570 11.972105 10 6 0 3.039777 11.828147 5.583319 11 6 0 1.458938 12.232366 4.281673 12 6 0 -0.109649 10.439077 5.114308 13 6 0 -0.053142 9.196325 4.182763 14 6 0 -1.352564 8.344651 4.379816 15 6 0 -1.369939 7.119554 3.456025 16 6 0 -1.475391 7.895775 5.810369 17 6 0 -2.183660 7.277677 8.054404 18 6 0 -0.864066 7.030348 7.772209 19 6 0 2.981162 4.681615 11.262030 20 6 0 0.123592 6.433525 8.681912 21 6 0 -0.110621 6.362671 10.063654 22 6 0 0.819994 5.786780 10.912807 23 6 0 2.016299 5.273476 10.389821 24 6 0 2.265883 5.345504 9.012173 25 6 0 1.325441 5.920802 8.171882 26 6 0 0.072053 9.645870 2.730913 27 6 0 1.188578 9.284519 1.974887 28 6 0 1.303360 9.709065 0.659848 29 6 0 0.339645 10.492821 0.044272 30 6 0 -0.778890 10.860407 0.785719 31 6 0 -0.891560 10.436090 2.100027 32 1 0 3.997575 11.885200 6.083301 33 1 0 0.800418 12.633038 3.523721 34 1 0 0.898002 7.980130 5.330226 35 1 0 -2.210839 8.979673 4.144137 36 1 0 -2.733856 7.070056 8.960984 37 1 0 -1.020720 6.776002 10.485692 38 1 0 0.630789 5.739453 11.979768 39 1 0 3.190820 4.948489 8.607678 40 1 0 1.513929 5.969670 7.105320 41 1 0 1.961094 8.671637 2.422040 42 1 0 0.462827 10.805710 -0.986428 43 1 0 -1.565314 11.471711 0.356971 44 1 0 -0.941785 11.087788 4.836464 45 1 0 -0.251476 10.115236 6.146729 46 1 0 -0.490357 6.497013 3.635662 47 1 0 -2.265424 6.519789 3.637637 48 1 0 -1.371628 7.427561 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927692 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447165 3.883775 5.610026 2.852692 0.000000 6 N 5.939298 5.185768 6.194623 3.086517 1.350509 7 N 7.633145 5.325278 5.678062 4.516452 2.192197 8 N 2.556047 5.270918 7.405865 2.760246 4.385319 9 N 9.349190 12.699402 13.140765 9.010799 10.179476 10 C 7.219437 5.844012 6.182422 4.074443 2.083232 11 C 6.595994 4.017810 5.281639 3.827850 1.345665 12 C 4.088700 3.015327 5.833804 2.422630 1.446345 13 C 4.036805 2.886203 4.882695 1.404117 2.500648 14 C 2.848751 3.008599 5.879159 2.439855 3.848551 15 C 3.715523 3.808567 5.597435 2.963713 5.059359 16 C 1.737195 4.233897 7.161979 2.932580 4.268818 17 C 1.714619 6.346604 9.525982 4.976864 5.927844 18 C 2.543212 6.359078 8.775228 4.071885 5.348036 19 C 8.188817 11.582905 12.241453 7.976194 9.179786 20 C 3.982842 7.642769 9.471577 4.748527 6.060819 21 C 4.699231 8.734586 10.828706 6.071186 7.054596 22 C 6.073790 9.959860 11.624020 6.958099 7.965375 23 C 6.764640 10.225720 11.203593 6.762863 8.012618 24 C 6.297184 9.316310 9.898061 5.606433 7.152793 25 C 4.981853 7.997004 8.961781 4.468576 6.129235 26 C 5.268038 2.374853 3.627100 2.359879 3.018029 27 C 6.424980 3.624343 2.348518 2.650420 3.665981 28 C 7.595436 4.078148 1.344877 4.036066 4.683524 29 C 7.844188 3.617350 2.352990 4.949820 5.155656 30 C 6.931971 2.343692 3.610253 4.800009 4.714666 31 C 5.611596 1.354404 4.068872 3.688158 3.682270 32 H 8.007348 6.918979 6.822171 4.796761 3.125431 33 H 6.776553 3.411442 5.104309 4.321755 2.136015 34 H 4.098937 4.781198 5.739750 0.978006 3.250546 35 H 2.845900 2.293059 6.231635 3.357381 4.114006 36 H 2.448585 7.257547 10.605828 6.040636 6.851358 37 H 4.423414 8.746490 11.360324 6.573834 7.304411 38 H 6.770044 10.822218 12.672832 7.979127 8.813158 39 H 7.122444 9.754986 9.734834 5.794621 7.480893 40 H 4.926435 7.376972 7.951917 3.621671 5.633258 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125092 43 H 7.374421 2.555528 4.510091 5.769582 5.443741 44 H 4.150525 2.316474 6.159691 3.361969 2.072170 45 H 3.497471 3.846191 6.772742 2.721005 2.044631 46 H 4.208443 4.651658 5.471224 2.630916 5.190209 47 H 3.463478 4.388796 6.572839 3.945900 5.962666 48 H 4.611358 3.467375 4.882058 3.365832 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195197 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976957 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376479 10.049086 3.473956 13 C 3.297848 4.422836 2.970391 10.011488 4.295834 14 C 4.612206 5.903745 2.477551 10.051257 5.733745 15 C 5.743682 6.945889 3.172149 10.364908 6.792777 16 C 4.718319 6.437764 1.305080 8.894082 5.991814 17 C 6.039424 8.044853 2.306741 7.760519 7.355089 18 C 5.253645 7.379262 1.378673 6.862442 6.561258 19 C 8.261959 10.414768 6.486626 1.163221 9.128204 20 C 5.644373 7.883932 2.462906 5.393103 6.870761 21 C 6.556444 8.808013 3.732668 4.832395 7.737560 22 C 7.281681 9.533473 4.877862 3.510317 8.356374 23 C 7.207972 9.424024 5.089848 2.592209 8.192293 24 C 6.386199 8.563550 4.252124 3.510804 7.374321 25 C 5.553124 7.755979 2.871227 4.833460 6.673554 26 C 4.022947 4.382449 4.426895 11.345025 4.658963 27 C 4.396851 4.502870 5.181690 11.508516 4.787250 28 C 5.482413 5.080281 6.531170 12.821388 5.634379 29 C 6.175034 5.529950 7.207921 13.914757 6.305145 30 C 5.915510 5.427858 6.690447 13.789893 6.207714 31 C 4.908442 4.873109 5.365948 12.571721 5.433835 32 H 2.101074 2.151185 6.371513 9.685060 1.081949 33 H 3.232397 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058657 1.906682 8.163000 4.411177 35 H 5.086795 6.131014 3.322073 10.947747 6.144430 36 H 6.909629 8.932982 3.350806 7.717456 8.208708 37 H 6.923317 9.125826 4.073573 5.635902 8.126811 38 H 8.111522 10.342285 5.835942 3.493279 9.153686 39 H 6.646476 8.714824 4.891955 3.494492 7.516598 40 H 5.143492 7.243501 2.525528 5.647320 6.242311 41 H 4.188427 4.577606 4.923454 10.698694 4.595737 42 H 7.122880 6.256767 8.280926 14.915693 7.130753 43 H 6.712474 6.093361 7.452643 14.704487 6.974857 44 H 3.262902 3.954969 4.085787 10.978679 4.118102 45 H 2.525563 4.187328 2.767143 9.223501 3.752844 46 H 5.648033 6.985946 2.990068 9.638155 6.684027 47 H 6.642927 7.932705 3.470420 10.546515 7.753031 48 H 6.086541 6.954889 4.179178 11.326862 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969534 2.522563 1.504346 2.481244 17 C 7.214636 4.789586 4.817668 3.915578 4.672497 18 C 6.681406 4.387826 4.270033 3.670743 4.346644 19 C 10.395018 8.971954 8.927801 8.919859 9.263333 20 C 7.400798 5.369045 5.282674 4.933505 5.478245 21 C 8.387380 6.411951 6.528230 6.146274 6.769012 22 C 9.269615 7.492042 7.594792 7.344568 7.885156 23 C 9.276113 7.683367 7.628821 7.543309 7.934238 24 C 8.393906 6.839663 6.597720 6.598998 6.872935 25 C 7.415348 5.641192 5.342529 5.237033 5.562498 26 C 3.319378 2.518484 1.525002 2.538028 2.997899 27 C 3.752887 3.588086 2.534632 3.622767 3.664267 28 C 4.416885 4.729876 3.809715 4.770086 4.655180 29 C 4.715337 5.090188 4.354571 5.125929 5.093296 30 C 4.371710 4.400237 3.851725 4.424440 4.633989 31 C 3.675735 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220192 6.637872 7.643570 33 H 1.081054 2.858610 3.601930 4.874269 5.925668 34 H 4.415385 2.666158 1.923663 2.470062 3.065417 35 H 4.905731 2.736072 2.168891 1.093359 2.154217 36 H 8.131723 5.747493 5.876959 4.951733 5.671622 37 H 8.626150 6.565054 6.820637 6.312884 7.046715 38 H 10.104673 8.352799 8.556343 8.275265 8.863509 39 H 8.646884 7.296800 6.938824 7.074679 7.214816 40 H 6.870034 5.155165 4.626916 4.613642 4.791271 41 H 4.048357 3.828855 2.726278 3.862660 3.817574 42 H 5.548015 6.138496 5.438463 6.176490 6.056580 43 H 5.012782 5.081098 4.701141 5.099711 5.346361 44 H 2.716859 1.091089 2.189668 2.811062 4.223246 45 H 3.299423 1.091275 2.177360 2.733011 4.179110 46 H 6.091910 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028500 2.502837 3.717684 1.403242 22 C 5.979258 4.406266 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944598 3.764676 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247891 5.756036 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519083 7.365225 28 C 6.126772 8.529386 7.903098 11.853124 8.744972 29 C 6.579276 8.992577 8.553283 12.906813 9.546381 30 C 5.875480 8.224544 7.967915 12.730615 9.097342 31 C 4.534390 6.862922 6.616154 11.491486 7.769960 32 H 6.778153 7.957524 7.075137 8.929948 7.175046 33 H 5.731467 7.623103 7.225669 11.307617 8.093144 34 H 2.422942 4.172676 3.157571 7.099722 3.771670 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607638 2.940759 37 H 4.829002 2.741399 2.729875 4.583035 2.163414 38 H 6.866382 5.069097 4.648069 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784549 4.035320 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752243 6.897214 42 H 7.643354 10.059203 9.629524 13.923767 10.616397 43 H 6.521883 8.787648 8.671979 13.627038 9.876253 44 H 3.379670 5.139489 5.008739 9.885164 6.130634 45 H 2.556777 3.927379 3.540337 8.132680 4.485847 46 H 2.766980 4.796039 4.187497 8.573716 5.083858 47 H 2.690400 4.482065 4.395356 9.435937 5.582074 48 H 3.436364 5.706827 5.403154 10.241452 6.526130 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036284 9.077190 9.030880 7.922138 6.712023 27 C 8.697889 9.605021 9.358669 8.136327 7.052380 28 C 10.081135 10.988227 10.717047 9.472510 8.413208 29 C 10.846608 11.853379 11.708250 10.518009 9.377270 30 C 10.332294 11.439232 11.457123 10.361436 9.131446 31 C 8.978974 10.109925 10.189647 9.146654 7.884817 32 H 7.951026 8.403087 8.135506 7.371884 6.861232 33 H 9.105944 10.073243 10.138286 9.240067 8.181391 34 H 5.102826 5.998506 5.846029 4.729596 3.535327 35 H 6.804432 8.074367 8.403164 7.546257 6.171280 36 H 2.932172 4.252794 5.275722 5.289053 4.292011 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247278 9.039781 8.662337 7.388228 6.405609 42 H 11.923664 12.919327 12.745114 11.534162 10.415424 43 H 11.065177 12.224312 12.324940 11.274795 10.012087 44 H 7.095146 8.253878 8.567162 7.790989 6.554622 45 H 5.426222 6.526797 6.825633 6.107226 4.917437 46 H 6.440601 7.428209 7.307464 6.150586 4.920004 47 H 6.779495 7.936321 8.091874 7.127223 5.814849 48 H 7.831908 8.934951 8.934957 7.822173 6.539959 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626973 5.615431 6.434920 7.196460 7.206192 33 H 3.175253 3.709735 4.123632 4.110889 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033418 9.220825 37 H 8.340677 9.143711 10.514344 11.166404 10.527599 38 H 10.055525 10.629029 12.014606 12.850499 12.390242 39 H 8.144229 8.173374 9.454819 10.592485 10.577922 40 H 5.893122 6.116814 7.454631 8.467363 8.313464 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324181 3.653380 4.731825 5.436310 5.219640 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192212 3.926267 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470705 0.000000 33 H 3.117094 4.163235 0.000000 34 H 4.434914 5.042226 4.992248 0.000000 35 H 2.835496 7.123682 4.774899 3.474304 0.000000 36 H 7.861105 8.762353 8.544102 5.215461 5.207898 37 H 9.150536 8.406440 9.278494 5.631185 6.818201 38 H 11.044692 9.158262 10.911233 7.021996 8.942650 39 H 9.440822 7.425718 9.519083 5.018919 8.084031 40 H 7.126587 6.496654 7.598514 2.751776 5.630508 41 H 3.369662 5.280064 4.272420 3.172680 4.523885 42 H 3.390750 7.977519 4.877965 6.933499 6.066762 43 H 2.136516 7.994221 4.119912 6.556854 4.579256 44 H 2.813418 5.156331 2.673268 3.645018 2.556162 45 H 4.109556 4.603393 3.784967 2.558643 3.023075 46 H 4.246819 7.427317 6.271319 2.645511 3.063039 47 H 4.425965 8.601980 6.839896 3.873593 2.512081 48 H 3.062080 7.887295 5.749820 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312149 0.000000 38 H 4.712154 2.456457 0.000000 39 H 6.302988 4.960223 4.307014 0.000000 40 H 4.764244 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803813 10.085513 7.323672 5.425283 42 H 11.096166 12.249449 13.921832 11.567016 9.485172 43 H 9.734943 11.177534 13.144241 11.543284 9.235497 44 H 6.030370 7.107145 9.061152 8.306111 6.113377 45 H 4.832738 5.528908 7.345080 6.678394 4.606655 46 H 5.806955 6.876193 8.453104 6.377299 4.041507 47 H 5.372173 6.964968 8.864994 7.545918 5.158581 48 H 6.702976 8.111886 9.923968 8.087168 5.702644 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538947 0.000000 45 H 4.566482 7.202008 6.089951 1.771773 0.000000 46 H 3.494493 6.390395 6.054170 4.766648 4.410676 47 H 4.896078 6.869822 5.981176 4.904674 4.824807 48 H 3.557383 5.128037 4.538489 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609821650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3110 758. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000073 0.000000727 0.000000336 2 9 0.000000342 0.000001100 0.000000689 3 9 -0.000000454 0.000000318 -0.000000165 4 8 -0.000000172 -0.000000068 -0.000000155 5 7 0.000000660 -0.000000127 0.000000314 6 7 0.000000835 -0.000000617 0.000000175 7 7 0.000001070 -0.000000508 0.000000373 8 7 -0.000000283 0.000000130 -0.000000187 9 7 -0.000000457 -0.000002050 -0.000001204 10 6 0.000000952 -0.000000829 0.000000184 11 6 0.000001003 -0.000000130 0.000000511 12 6 0.000000485 0.000000074 0.000000379 13 6 0.000000040 0.000000456 0.000000061 14 6 -0.000000180 0.000000680 0.000000217 15 6 -0.000000640 0.000000802 -0.000000017 16 6 -0.000000078 0.000000499 -0.000000002 17 6 -0.000000057 0.000000306 0.000000156 18 6 -0.000000254 -0.000000055 0.000000050 19 6 -0.000000294 -0.000001773 -0.000000947 20 6 -0.000000251 -0.000000456 -0.000000248 21 6 0.000000026 -0.000000660 -0.000000195 22 6 0.000000034 -0.000001075 -0.000000588 23 6 -0.000000457 -0.000001231 -0.000000755 24 6 -0.000000448 -0.000001187 -0.000000693 25 6 -0.000000296 -0.000000802 -0.000000572 26 6 -0.000000039 0.000000528 0.000000207 27 6 -0.000000287 0.000000361 0.000000042 28 6 -0.000000285 0.000000471 0.000000154 29 6 -0.000000135 0.000000918 0.000000273 30 6 0.000000060 0.000001109 0.000000504 31 6 0.000000158 0.000000861 0.000000598 32 1 0.000001049 -0.000001152 0.000000074 33 1 0.000000934 0.000000185 0.000000619 34 1 -0.000000183 -0.000000169 -0.000000093 35 1 -0.000000035 0.000000955 0.000000407 36 1 0.000000083 0.000000304 0.000000160 37 1 0.000000140 -0.000000401 -0.000000121 38 1 0.000000057 -0.000001151 -0.000000543 39 1 -0.000000645 -0.000001367 -0.000000968 40 1 -0.000000543 -0.000000618 -0.000000651 41 1 -0.000000356 0.000000045 -0.000000213 42 1 -0.000000178 0.000001033 0.000000351 43 1 0.000000176 0.000001406 0.000000732 44 1 0.000000689 0.000000489 0.000000548 45 1 0.000000544 0.000000062 0.000000369 46 1 -0.000000849 0.000000545 -0.000000239 47 1 -0.000000835 0.000001054 0.000000011 48 1 -0.000000720 0.000001007 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000617 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 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= -9.09D-12 DEPred=-9.61D-12 R= 9.47D-01 Trust test= 9.47D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.75566238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 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-0.00000 0.01328 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.036446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979599 6.699424 2 9 0 -1.992927 10.817314 2.790001 3 9 0 2.391721 9.344667 -0.041142 4 8 0 1.083765 8.428163 4.480960 5 7 0 1.110814 11.214837 5.090537 6 7 0 2.125984 10.941472 5.938226 7 7 0 2.680501 12.652115 4.565143 8 7 0 -0.489387 7.380084 6.492349 9 7 0 3.766337 4.199557 11.972103 10 6 0 3.039766 11.828159 5.583321 11 6 0 1.458921 12.232379 4.281684 12 6 0 -0.109653 10.439073 5.114308 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352561 8.344645 4.379812 15 6 0 -1.369929 7.119548 3.456022 16 6 0 -1.475388 7.895770 5.810365 17 6 0 -2.183657 7.277681 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981157 4.681605 11.262028 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110601 6.362710 10.063658 22 6 0 0.820013 5.786817 10.912811 23 6 0 2.016297 5.273469 10.389819 24 6 0 2.265862 5.345457 9.012166 25 6 0 1.325422 5.920759 8.171875 26 6 0 0.072056 9.645870 2.730913 27 6 0 1.188585 9.284525 1.974889 28 6 0 1.303367 9.709072 0.659850 29 6 0 0.339650 10.492825 0.044274 30 6 0 -0.778888 10.860406 0.785719 31 6 0 -0.891558 10.436087 2.100026 32 1 0 3.997565 11.885214 6.083300 33 1 0 0.800395 12.633053 3.523738 34 1 0 0.898005 7.980129 5.330227 35 1 0 -2.210837 8.979664 4.144131 36 1 0 -2.733851 7.070062 8.960986 37 1 0 -1.020682 6.776077 10.485699 38 1 0 0.630824 5.739522 11.979776 39 1 0 3.190783 4.948409 8.607667 40 1 0 1.513895 5.969597 7.105308 41 1 0 1.961102 8.671645 2.422042 42 1 0 0.462832 10.805716 -0.986426 43 1 0 -1.565314 11.471707 0.356970 44 1 0 -0.941792 11.087782 4.836462 45 1 0 -0.251481 10.115232 6.146729 46 1 0 -0.490347 6.497008 3.635661 47 1 0 -2.265413 6.519780 3.637631 48 1 0 -1.371616 7.427555 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447156 3.883773 5.610026 2.852695 0.000000 6 N 5.939293 5.185765 6.194614 3.086514 1.350509 7 N 7.633135 5.325275 5.678069 4.516462 2.192197 8 N 2.556047 5.270916 7.405867 2.760246 4.385322 9 N 9.349189 12.699402 13.140767 9.010800 10.179484 10 C 7.219430 5.844009 6.182417 4.074446 2.083232 11 C 6.595983 4.017807 5.281649 3.827860 1.345665 12 C 4.088691 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715528 3.808567 5.597438 2.963712 5.059360 16 C 1.737196 4.233894 7.161980 2.932580 4.268817 17 C 1.714619 6.346599 9.525984 4.976862 5.927836 18 C 2.543212 6.359075 8.775229 4.071884 5.348033 19 C 8.188816 11.582904 12.241455 7.976194 9.179793 20 C 3.982842 7.642766 9.471579 4.748526 6.060819 21 C 4.699232 8.734571 10.828696 6.071172 7.054567 22 C 6.073791 9.959848 11.624011 6.958087 7.965352 23 C 6.764638 10.225718 11.203595 6.762863 8.012623 24 C 6.297181 9.316320 9.898075 5.606447 7.152826 25 C 4.981851 7.997015 8.961795 4.468593 6.129270 26 C 5.268036 2.374853 3.627100 2.359879 3.018029 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683523 29 C 7.844186 3.617350 2.352990 4.949821 5.155654 30 C 6.931967 2.343692 3.610253 4.800010 4.714664 31 C 5.611592 1.354404 4.068872 3.688158 3.682268 32 H 8.007343 6.918976 6.822163 4.796763 3.125431 33 H 6.776539 3.411440 5.104328 4.321768 2.136015 34 H 4.098936 4.781197 5.739752 0.978006 3.250550 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257542 10.605829 6.040634 6.851348 37 H 4.423417 8.746463 11.360305 6.573810 7.304357 38 H 6.770046 10.822199 12.672817 7.979109 8.813119 39 H 7.122442 9.755005 9.734859 5.794646 7.480949 40 H 4.926430 7.376993 7.951945 3.621707 5.633322 41 H 6.560961 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125091 43 H 7.374417 2.555528 4.510091 5.769582 5.443739 44 H 4.150514 2.316472 6.159690 3.361969 2.072169 45 H 3.497460 3.846190 6.772742 2.721005 2.044632 46 H 4.208448 4.651658 5.471229 2.630915 5.190210 47 H 3.463488 4.388795 6.572842 3.945899 5.962667 48 H 4.611363 3.467376 4.882060 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453168 6.446443 0.000000 9 N 9.195208 11.291051 7.632473 0.000000 10 C 1.321805 1.358184 5.750358 9.976973 0.000000 11 C 2.203530 1.322417 5.676945 11.357506 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297845 4.422839 2.970392 10.011489 4.295835 14 C 4.612206 5.903748 2.477551 10.051256 5.733746 15 C 5.743680 6.945894 3.172147 10.364903 6.792778 16 C 4.718319 6.437764 1.305080 8.894082 5.991815 17 C 6.039419 8.044844 2.306741 7.760518 7.355083 18 C 5.253644 7.379260 1.378673 6.862442 6.561258 19 C 8.261969 10.414783 6.486625 1.163221 9.128219 20 C 5.644375 7.883935 2.462906 5.393102 6.870764 21 C 6.556414 8.807982 3.732664 4.832395 7.737529 22 C 7.281657 9.533448 4.877859 3.510317 8.356349 23 C 7.207980 9.424035 5.089848 2.592210 8.192305 24 C 6.386240 8.563597 4.252126 3.510804 7.374369 25 C 5.553165 7.756024 2.871231 4.833460 6.673601 26 C 4.022942 4.382453 4.426895 11.345026 4.658961 27 C 4.396843 4.502876 5.181691 11.508518 4.787247 28 C 5.482404 5.080286 6.531170 12.821390 5.634374 29 C 6.175026 5.529953 7.207921 13.914759 6.305140 30 C 5.915504 5.427858 6.690447 13.789894 6.207710 31 C 4.908437 4.873109 5.365947 12.571722 5.433831 32 H 2.101074 2.151185 6.371519 9.685081 1.081949 33 H 3.232397 2.149346 6.170079 12.300225 3.147146 34 H 3.262997 5.058666 1.906682 8.163000 4.411182 35 H 5.086795 6.131014 3.322074 10.947747 6.144430 36 H 6.909623 8.932970 3.350806 7.717452 8.208700 37 H 6.923261 9.125764 4.073567 5.635903 8.126750 38 H 8.111481 10.342239 5.835938 3.493278 9.153640 39 H 6.646542 8.714900 4.891959 3.494491 7.516677 40 H 5.143567 7.243581 2.525535 5.647320 6.242393 41 H 4.188419 4.577615 4.923456 10.698696 4.595735 42 H 7.122872 6.256769 8.280926 14.915694 7.130747 43 H 6.712470 6.093359 7.452642 14.704488 6.974852 44 H 3.262903 3.954966 4.085787 10.978683 4.118101 45 H 2.525567 4.187328 2.767144 9.223505 3.752846 46 H 5.648031 6.985954 2.990065 9.638148 6.684029 47 H 6.642926 7.932709 3.470418 10.546509 7.753033 48 H 6.086537 6.954894 4.179176 11.326856 6.993613 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393191 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214626 4.789578 4.817665 3.915579 4.672502 18 C 6.681403 4.387822 4.270032 3.670743 4.346645 19 C 10.395028 8.971957 8.927802 8.919858 9.263328 20 C 7.400798 5.369043 5.282673 4.933505 5.478244 21 C 8.387350 6.411927 6.528216 6.146270 6.769016 22 C 9.269591 7.492022 7.594780 7.344565 7.885158 23 C 9.276120 7.683368 7.628821 7.543308 7.934235 24 C 8.393944 6.839685 6.597733 6.599000 6.872926 25 C 7.415386 5.641216 5.342544 5.237036 5.562489 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752896 3.588085 2.534632 3.622768 3.664269 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125929 5.093298 30 C 4.371712 4.400237 3.851725 4.424439 4.633991 31 C 3.675737 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601937 4.874272 5.925676 34 H 4.415393 2.666159 1.923663 2.470062 3.065415 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131710 5.747485 5.876957 4.951734 5.671628 37 H 8.626092 6.565010 6.820612 6.312876 7.046723 38 H 10.104631 8.352768 8.556326 8.275260 8.863514 39 H 8.646948 7.296837 6.938847 7.074683 7.214803 40 H 6.870103 5.155212 4.626947 4.613648 4.791254 41 H 4.048367 3.828855 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176490 6.056582 43 H 5.012783 5.081097 4.701141 5.099710 5.346362 44 H 2.716855 1.091089 2.189667 2.811061 4.223245 45 H 3.299421 1.091275 2.177361 2.733011 4.179109 46 H 6.091918 4.227434 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756034 10.290127 6.762854 27 C 4.871987 7.236016 6.550083 10.519084 7.365226 28 C 6.126773 8.529386 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546381 30 C 5.875479 8.224541 7.967913 12.730616 9.097341 31 C 4.534388 6.862919 6.616152 11.491487 7.769958 32 H 6.778154 7.957520 7.075138 8.929966 7.175051 33 H 5.731466 7.623091 7.225665 11.307626 8.093144 34 H 2.422941 4.172675 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828998 2.741407 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648070 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035313 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059202 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671977 13.627038 9.876251 44 H 3.379667 5.139479 5.008734 9.885167 6.130631 45 H 2.556775 3.927368 3.540332 8.132683 4.485844 46 H 2.766980 4.796044 4.187498 8.573710 5.083856 47 H 2.690401 4.482072 4.395359 9.435932 5.582074 48 H 3.436364 5.706831 5.403155 10.241447 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036271 9.077179 9.030880 7.922150 6.712037 27 C 8.697877 9.605011 9.358670 8.136340 7.052394 28 C 10.081123 10.988217 10.717049 9.472524 8.413222 29 C 10.846596 11.853369 11.708250 10.518021 9.377283 30 C 10.332282 11.439221 11.457123 10.361447 9.131458 31 C 8.978960 10.109914 10.189647 9.146665 7.884829 32 H 7.950995 8.403062 8.135521 7.371938 6.861284 33 H 9.105915 10.073219 10.138292 9.240102 8.181425 34 H 5.102813 5.998495 5.846029 4.729609 3.535343 35 H 6.804428 8.074364 8.403163 7.546261 6.171284 36 H 2.932179 4.252797 5.275719 5.289046 4.292003 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247268 9.039772 8.662339 7.388243 6.405625 42 H 11.923652 12.919317 12.745115 11.534174 10.415437 43 H 11.065163 12.224301 12.324940 11.274806 10.012098 44 H 7.095122 8.253859 8.567163 7.791009 6.554644 45 H 5.426196 6.526776 6.825635 6.107249 4.917462 46 H 6.440605 7.428212 7.307459 6.150574 4.919991 47 H 6.779507 7.936329 8.091871 7.127209 5.814833 48 H 7.831911 8.934952 8.934953 7.822165 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626969 5.615425 6.434913 7.196453 7.206186 33 H 3.175265 3.709753 4.123651 4.110904 3.623970 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340653 9.143689 10.514322 11.166382 10.527574 38 H 10.055508 10.629012 12.014589 12.850482 12.390224 39 H 8.144252 8.173398 9.454842 10.592508 10.577943 40 H 5.893150 6.116843 7.454658 8.467388 8.313488 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324184 3.653385 4.731830 5.436314 5.219642 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192214 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470701 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042230 4.992258 0.000000 35 H 2.835494 7.123683 4.774899 3.474304 0.000000 36 H 7.861102 8.762347 8.544087 5.215459 5.207899 37 H 9.150511 8.406379 9.278437 5.631163 6.818192 38 H 11.044674 9.158215 10.911192 7.021980 8.942644 39 H 9.440842 7.425806 9.519142 5.018941 8.084038 40 H 7.126611 6.496741 7.598578 2.751813 5.630515 41 H 3.369662 5.280059 4.272438 3.172682 4.523886 42 H 3.390750 7.977511 4.877980 6.933500 6.066761 43 H 2.136516 7.994215 4.119917 6.556854 4.579254 44 H 2.813416 5.156331 2.673261 3.645019 2.556161 45 H 4.109556 4.603396 3.784964 2.558644 3.023076 46 H 4.246820 7.427318 6.271331 2.645509 3.063039 47 H 4.425965 8.601981 6.839902 3.873591 2.512080 48 H 3.062081 7.887293 5.749830 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312169 0.000000 38 H 4.712162 2.456458 0.000000 39 H 6.302978 4.960223 4.307014 0.000000 40 H 4.764232 4.301340 4.959151 2.472218 0.000000 41 H 8.207645 8.803793 10.085497 7.323698 5.425315 42 H 11.096166 12.249427 13.921815 11.567038 9.485196 43 H 9.734939 11.177509 13.144222 11.543304 9.235519 44 H 6.030360 7.107102 9.061122 8.306146 6.113417 45 H 4.832728 5.528859 7.345048 6.678432 4.606703 46 H 5.806960 6.876202 8.453110 6.377282 4.041485 47 H 5.372182 6.964989 8.865008 7.545895 5.158551 48 H 6.702981 8.111891 9.923971 8.087157 5.702631 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202008 6.089950 1.771774 0.000000 46 H 3.494498 6.390399 6.054172 4.766647 4.410676 47 H 4.896081 6.869823 5.981175 4.904672 4.824807 48 H 3.557384 5.128039 4.538490 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608371049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000022 0.000006 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3124 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2723 2658. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000076 0.000000740 0.000000373 2 9 0.000000294 0.000001138 0.000000683 3 9 -0.000000504 0.000000305 -0.000000101 4 8 -0.000000143 -0.000000043 -0.000000071 5 7 0.000000792 -0.000000256 0.000000414 6 7 0.000000671 -0.000000561 0.000000130 7 7 0.000001154 -0.000000565 0.000000408 8 7 -0.000000068 0.000000066 -0.000000167 9 7 -0.000000431 -0.000002061 -0.000001195 10 6 0.000001003 -0.000000765 0.000000181 11 6 0.000000853 -0.000000144 0.000000432 12 6 0.000000559 0.000000317 0.000000374 13 6 0.000000007 0.000000174 0.000000276 14 6 -0.000000212 0.000000646 0.000000217 15 6 -0.000000708 0.000000860 0.000000005 16 6 -0.000000291 0.000000484 0.000000204 17 6 -0.000000103 0.000000336 0.000000085 18 6 -0.000000128 -0.000000033 -0.000000082 19 6 -0.000000196 -0.000001831 -0.000000812 20 6 -0.000000077 -0.000000510 -0.000000361 21 6 -0.000000100 -0.000000606 -0.000000346 22 6 -0.000000292 -0.000000973 -0.000000434 23 6 -0.000000223 -0.000001335 -0.000000839 24 6 -0.000000459 -0.000001108 -0.000000950 25 6 -0.000000465 -0.000000687 -0.000000578 26 6 -0.000000048 0.000000542 0.000000244 27 6 -0.000000173 0.000000291 -0.000000011 28 6 -0.000000285 0.000000568 -0.000000043 29 6 -0.000000152 0.000000877 0.000000392 30 6 0.000000086 0.000001079 0.000000574 31 6 0.000000088 0.000000974 0.000000326 32 1 0.000001064 -0.000001187 0.000000079 33 1 0.000000939 0.000000194 0.000000601 34 1 -0.000000158 -0.000000113 -0.000000239 35 1 -0.000000028 0.000000952 0.000000417 36 1 0.000000009 0.000000323 0.000000145 37 1 0.000000164 -0.000000479 -0.000000109 38 1 0.000000034 -0.000001189 -0.000000441 39 1 -0.000000597 -0.000001347 -0.000000961 40 1 -0.000000514 -0.000000610 -0.000000522 41 1 -0.000000347 0.000000009 -0.000000157 42 1 -0.000000179 0.000001026 0.000000375 43 1 0.000000209 0.000001388 0.000000745 44 1 0.000000645 0.000000462 0.000000638 45 1 0.000000561 0.000000054 0.000000305 46 1 -0.000000809 0.000000537 -0.000000221 47 1 -0.000000802 0.000001066 0.000000002 48 1 -0.000000717 0.000000996 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000045 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.36D-12 DEPred=-1.04D-11 R=-1.32D-01 Trust test=-1.32D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.31450597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 -0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 -0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 -0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000027 0.000004 NO Predicted change in Energy=-1.282139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979599 6.699426 2 9 0 -1.992926 10.817321 2.790001 3 9 0 2.391711 9.344652 -0.041145 4 8 0 1.083761 8.428164 4.480960 5 7 0 1.110822 11.214833 5.090535 6 7 0 2.125985 10.941471 5.938234 7 7 0 2.680525 12.652092 4.565133 8 7 0 -0.489389 7.380091 6.492352 9 7 0 3.766345 4.199570 11.972103 10 6 0 3.039777 11.828145 5.583324 11 6 0 1.458943 12.232363 4.281671 12 6 0 -0.109650 10.439078 5.114307 13 6 0 -0.053143 9.196326 4.182763 14 6 0 -1.352565 8.344652 4.379816 15 6 0 -1.369940 7.119555 3.456026 16 6 0 -1.475391 7.895777 5.810369 17 6 0 -2.183661 7.277677 8.054404 18 6 0 -0.864067 7.030349 7.772210 19 6 0 2.981164 4.681615 11.262028 20 6 0 0.123593 6.433526 8.681912 21 6 0 -0.110622 6.362667 10.063654 22 6 0 0.819993 5.786776 10.912806 23 6 0 2.016301 5.273476 10.389819 24 6 0 2.265885 5.345509 9.012172 25 6 0 1.325443 5.920807 8.171881 26 6 0 0.072052 9.645870 2.730913 27 6 0 1.188578 9.284518 1.974887 28 6 0 1.303360 9.709063 0.659848 29 6 0 0.339645 10.492819 0.044271 30 6 0 -0.778891 10.860406 0.785717 31 6 0 -0.891560 10.436089 2.100026 32 1 0 3.997573 11.885198 6.083309 33 1 0 0.800425 12.633033 3.523716 34 1 0 0.898001 7.980132 5.330227 35 1 0 -2.210840 8.979674 4.144137 36 1 0 -2.733856 7.070057 8.960985 37 1 0 -1.020723 6.775994 10.485692 38 1 0 0.630788 5.739446 11.979766 39 1 0 3.190824 4.948497 8.607677 40 1 0 1.513932 5.969678 7.105320 41 1 0 1.961094 8.671636 2.422041 42 1 0 0.462827 10.805707 -0.986429 43 1 0 -1.565314 11.471709 0.356969 44 1 0 -0.941785 11.087791 4.836461 45 1 0 -0.251479 10.115238 6.146728 46 1 0 -0.490359 6.497013 3.635662 47 1 0 -2.265425 6.519790 3.637639 48 1 0 -1.371630 7.427562 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927693 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447165 3.883777 5.610027 2.852690 0.000000 6 N 5.939295 5.185770 6.194628 3.086518 1.350509 7 N 7.633145 5.325282 5.678061 4.516449 2.192197 8 N 2.556046 5.270918 7.405864 2.760246 4.385318 9 N 9.349190 12.699403 13.140762 9.010798 10.179474 10 C 7.219435 5.844016 6.182426 4.074442 2.083232 11 C 6.595995 4.017813 5.281636 3.827846 1.345665 12 C 4.088701 3.015327 5.833804 2.422630 1.446345 13 C 4.036805 2.886203 4.882695 1.404117 2.500648 14 C 2.848751 3.008599 5.879159 2.439855 3.848551 15 C 3.715523 3.808566 5.597436 2.963713 5.059359 16 C 1.737195 4.233897 7.161979 2.932580 4.268817 17 C 1.714619 6.346605 9.525982 4.976864 5.927844 18 C 2.543212 6.359079 8.775227 4.071885 5.348035 19 C 8.188818 11.582906 12.241450 7.976193 9.179785 20 C 3.982842 7.642770 9.471576 4.748527 6.060818 21 C 4.699231 8.734588 10.828706 6.071186 7.054598 22 C 6.073790 9.959862 11.624019 6.958099 7.965376 23 C 6.764640 10.225720 11.203590 6.762862 8.012617 24 C 6.297184 9.316309 9.898057 5.606431 7.152788 25 C 4.981853 7.997003 8.961777 4.468574 6.129231 26 C 5.268039 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650420 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844188 3.617350 2.352990 4.949820 5.155657 30 C 6.931971 2.343692 3.610253 4.800009 4.714668 31 C 5.611597 1.354404 4.068872 3.688158 3.682272 32 H 8.007345 6.918982 6.822177 4.796761 3.125431 33 H 6.776556 3.411446 5.104300 4.321750 2.136015 34 H 4.098937 4.781198 5.739750 0.978006 3.250544 35 H 2.845901 2.293059 6.231635 3.357381 4.114006 36 H 2.448585 7.257548 10.605827 6.040636 6.851358 37 H 4.423414 8.746494 11.360326 6.573836 7.304416 38 H 6.770044 10.822221 12.672832 7.979128 8.813161 39 H 7.122445 9.754984 9.734829 5.794617 7.480887 40 H 4.926435 7.376969 7.951912 3.621666 5.633250 41 H 6.560959 4.513716 2.589530 2.251253 3.783077 42 H 8.877648 4.504696 2.597853 5.994215 6.125094 43 H 7.374422 2.555528 4.510091 5.769582 5.443743 44 H 4.150528 2.316474 6.159690 3.361969 2.072170 45 H 3.497470 3.846190 6.772742 2.721006 2.044631 46 H 4.208443 4.651657 5.471224 2.630916 5.190208 47 H 3.463478 4.388795 6.572839 3.945900 5.962666 48 H 4.611358 3.467374 4.882058 3.365833 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195194 11.291029 7.632474 0.000000 10 C 1.321805 1.358184 5.750350 9.976951 0.000000 11 C 2.203530 1.322417 5.676940 11.357491 2.087278 12 C 2.435019 3.603345 3.376479 10.049088 3.473956 13 C 3.297849 4.422835 2.970391 10.011487 4.295835 14 C 4.612206 5.903745 2.477551 10.051257 5.733744 15 C 5.743683 6.945888 3.172149 10.364908 6.792777 16 C 4.718317 6.437763 1.305080 8.894083 5.991812 17 C 6.039421 8.044852 2.306741 7.760520 7.355086 18 C 5.253642 7.379259 1.378673 6.862443 6.561255 19 C 8.261956 10.414763 6.486626 1.163221 9.128198 20 C 5.644370 7.883929 2.462906 5.393103 6.870756 21 C 6.556443 8.808014 3.732668 4.832395 7.737559 22 C 7.281680 9.533472 4.877863 3.510317 8.356372 23 C 7.207968 9.424019 5.089849 2.592210 8.192288 24 C 6.386193 8.563541 4.252123 3.510804 7.374312 25 C 5.553117 7.755970 2.871227 4.833461 6.673545 26 C 4.022950 4.382450 4.426895 11.345024 4.658966 27 C 4.396855 4.502869 5.181689 11.508514 4.787253 28 C 5.482417 5.080281 6.531169 12.821386 5.634383 29 C 6.175038 5.529953 7.207920 13.914756 6.305150 30 C 5.915513 5.427862 6.690447 13.789892 6.207719 31 C 4.908445 4.873112 5.365948 12.571721 5.433838 32 H 2.101074 2.151185 6.371509 9.685053 1.081949 33 H 3.232397 2.149346 6.170075 12.300212 3.147146 34 H 3.262996 5.058653 1.906681 8.162999 4.411175 35 H 5.086795 6.131015 3.322073 10.947748 6.144430 36 H 6.909625 8.932981 3.350806 7.717457 8.208704 37 H 6.923318 9.125830 4.073575 5.635903 8.126813 38 H 8.111522 10.342286 5.835943 3.493279 9.153685 39 H 6.646469 8.714812 4.891954 3.494492 7.516587 40 H 5.143483 7.243490 2.525527 5.647320 6.242300 41 H 4.188431 4.577604 4.923453 10.698691 4.595739 42 H 7.122884 6.256770 8.280926 14.915691 7.130758 43 H 6.712478 6.093365 7.452643 14.704487 6.974862 44 H 3.262901 3.954970 4.085789 10.978682 4.118102 45 H 2.525562 4.187328 2.767144 9.223504 3.752844 46 H 5.648034 6.985944 2.990068 9.638154 6.684026 47 H 6.642927 7.932704 3.470420 10.546514 7.753031 48 H 6.086543 6.954889 4.179178 11.326861 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969535 2.522563 1.504346 2.481244 17 C 7.214636 4.789588 4.817668 3.915578 4.672497 18 C 6.681406 4.387828 4.270033 3.670743 4.346644 19 C 10.395015 8.971956 8.927801 8.919859 9.263333 20 C 7.400796 5.369046 5.282674 4.933505 5.478245 21 C 8.387383 6.411955 6.528232 6.146275 6.769011 22 C 9.269616 7.492045 7.594793 7.344569 7.885156 23 C 9.276110 7.683368 7.628820 7.543309 7.934238 24 C 8.393900 6.839662 6.597718 6.598997 6.872934 25 C 7.415342 5.641190 5.342527 5.237032 5.562498 26 C 3.319377 2.518484 1.525002 2.538028 2.997899 27 C 3.752884 3.588086 2.534632 3.622767 3.664267 28 C 4.416883 4.729876 3.809715 4.770087 4.655180 29 C 4.715337 5.090188 4.354571 5.125929 5.093296 30 C 4.371711 4.400237 3.851725 4.424440 4.633989 31 C 3.675737 3.114046 2.564712 3.127952 3.614828 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415381 2.666158 1.923663 2.470062 3.065417 35 H 4.905732 2.736072 2.168891 1.093359 2.154218 36 H 8.131724 5.747495 5.876959 4.951733 5.671622 37 H 8.626156 6.565060 6.820640 6.312885 7.046715 38 H 10.104676 8.352804 8.556346 8.275266 8.863508 39 H 8.646874 7.296797 6.938821 7.074677 7.214816 40 H 6.870024 5.155161 4.626913 4.613640 4.791272 41 H 4.048352 3.828855 2.726278 3.862660 3.817574 42 H 5.548015 6.138495 5.438463 6.176491 6.056580 43 H 5.012785 5.081098 4.701141 5.099711 5.346361 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883049 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722653 3.028501 2.502837 3.717684 1.403242 22 C 5.979259 4.406266 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270246 1.428989 2.800894 24 C 5.545499 4.944598 3.764677 2.452393 2.425339 25 C 4.161961 3.764134 2.486920 3.718335 1.402660 26 C 3.865289 6.247891 5.756036 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126772 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992577 8.553283 12.906812 9.546380 30 C 5.875480 8.224545 7.967915 12.730615 9.097342 31 C 4.534390 6.862923 6.616154 11.491486 7.769960 32 H 6.778150 7.957520 7.075132 8.929940 7.175040 33 H 5.731468 7.623106 7.225670 11.307615 8.093144 34 H 2.422941 4.172676 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607640 2.940760 37 H 4.829004 2.741399 2.729876 4.583036 2.163415 38 H 6.866383 5.069097 4.648070 2.675522 3.408055 39 H 6.187484 5.883560 4.634032 2.675960 3.408626 40 H 3.784548 4.035321 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752241 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521883 8.787649 8.671980 13.627038 9.876253 44 H 3.379673 5.139492 5.008742 9.885167 6.130637 45 H 2.556777 3.927379 3.540339 8.132683 4.485849 46 H 2.766980 4.796039 4.187497 8.573715 5.083857 47 H 2.690400 4.482064 4.395356 9.435936 5.582073 48 H 3.436364 5.706827 5.403154 10.241452 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402906 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036286 9.077191 9.030879 7.922135 6.712021 27 C 8.697889 9.605021 9.358668 8.136324 7.052377 28 C 10.081135 10.988227 10.717046 9.472507 8.413205 29 C 10.846609 11.853380 11.708249 10.518006 9.377267 30 C 10.332296 11.439234 11.457122 10.361434 9.131444 31 C 8.978976 10.109927 10.189647 9.146652 7.884815 32 H 7.951023 8.403083 8.135499 7.371874 6.861223 33 H 9.105948 10.073245 10.138284 9.240062 8.181385 34 H 5.102827 5.998506 5.846029 4.729594 3.535325 35 H 6.804433 8.074368 8.403164 7.546256 6.171279 36 H 2.932172 4.252794 5.275724 5.289055 4.292012 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247278 9.039780 8.662335 7.388224 6.405606 42 H 11.923665 12.919328 12.745113 11.534159 10.415422 43 H 11.065179 12.224314 12.324940 11.274793 10.012085 44 H 7.095151 8.253883 8.567165 7.790989 6.554622 45 H 5.426227 6.526801 6.825636 6.107226 4.917436 46 H 6.440600 7.428208 7.307464 6.150585 4.920003 47 H 6.779494 7.936320 8.091874 7.127224 5.814849 48 H 7.831908 8.934950 8.934956 7.822173 6.539959 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626976 5.615435 6.434926 7.196467 7.206197 33 H 3.175249 3.709728 4.123625 4.110885 3.623960 34 H 3.195827 3.611671 4.996596 5.879344 5.635647 35 H 2.766337 4.044084 5.002188 5.059989 4.106899 36 H 7.302173 8.312333 9.600643 10.033419 9.220826 37 H 8.340680 9.143713 10.514346 11.166407 10.527602 38 H 10.055527 10.629030 12.014607 12.850501 12.390245 39 H 8.144225 8.173369 9.454814 10.592481 10.577918 40 H 5.893118 6.116809 7.454626 8.467358 8.313461 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938185 4.996112 4.060390 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324180 3.653380 4.731825 5.436309 5.219639 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192213 3.926268 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117093 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835496 7.123682 4.774901 3.474304 0.000000 36 H 7.861106 8.762348 8.544106 5.215460 5.207898 37 H 9.150539 8.406440 9.278502 5.631186 6.818203 38 H 11.044695 9.158260 10.911238 7.021997 8.942651 39 H 9.440819 7.425706 9.519074 5.018916 8.084030 40 H 7.126583 6.496642 7.598505 2.751772 5.630506 41 H 3.369662 5.280067 4.272412 3.172679 4.523885 42 H 3.390750 7.977526 4.877961 6.933499 6.066763 43 H 2.136516 7.994226 4.119913 6.556854 4.579257 44 H 2.813417 5.156331 2.673270 3.645019 2.556163 45 H 4.109556 4.603392 3.784968 2.558644 3.023073 46 H 4.246818 7.427317 6.271315 2.645512 3.063039 47 H 4.425964 8.601980 6.839895 3.873593 2.512081 48 H 3.062079 7.887297 5.749817 3.741405 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312148 0.000000 38 H 4.712154 2.456456 0.000000 39 H 6.302990 4.960223 4.307014 0.000000 40 H 4.764245 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803815 10.085513 7.323667 5.425277 42 H 11.096167 12.249452 13.921833 11.567011 9.485167 43 H 9.734944 11.177538 13.144243 11.543281 9.235494 44 H 6.030373 7.107153 9.061158 8.306110 6.113374 45 H 4.832739 5.528914 7.345086 6.678393 4.606652 46 H 5.806955 6.876192 8.453103 6.377299 4.041508 47 H 5.372173 6.964966 8.864992 7.545919 5.158583 48 H 6.702976 8.111886 9.923968 8.087168 5.702644 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202008 6.089950 1.771773 0.000000 46 H 3.494493 6.390394 6.054169 4.766649 4.410676 47 H 4.896078 6.869822 5.981175 4.904675 4.824807 48 H 3.557384 5.128037 4.538488 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610070146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000025 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2829 405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000766 0.000000321 2 9 0.000000349 0.000001101 0.000000680 3 9 -0.000000453 0.000000319 -0.000000173 4 8 -0.000000179 -0.000000060 -0.000000160 5 7 0.000000651 -0.000000018 0.000000223 6 7 0.000000922 -0.000000683 0.000000268 7 7 0.000000936 -0.000000541 0.000000342 8 7 -0.000000241 0.000000043 0.000000010 9 7 -0.000000395 -0.000002088 -0.000001146 10 6 0.000000959 -0.000000835 0.000000192 11 6 0.000001048 -0.000000073 0.000000476 12 6 0.000000447 0.000000024 0.000000368 13 6 0.000000074 0.000000472 0.000000028 14 6 -0.000000166 0.000000688 0.000000175 15 6 -0.000000635 0.000000804 -0.000000028 16 6 -0.000000084 0.000000489 0.000000048 17 6 0.000000079 0.000000291 0.000000082 18 6 -0.000000181 -0.000000067 0.000000017 19 6 -0.000000448 -0.000001679 -0.000001096 20 6 -0.000000303 -0.000000420 -0.000000276 21 6 0.000000058 -0.000000659 -0.000000284 22 6 0.000000109 -0.000001106 -0.000000597 23 6 -0.000000456 -0.000001237 -0.000000710 24 6 -0.000000447 -0.000001201 -0.000000636 25 6 -0.000000352 -0.000000789 -0.000000545 26 6 0.000000011 0.000000516 0.000000169 27 6 -0.000000320 0.000000377 0.000000048 28 6 -0.000000274 0.000000441 0.000000224 29 6 -0.000000106 0.000000917 0.000000236 30 6 0.000000029 0.000001131 0.000000497 31 6 0.000000150 0.000000837 0.000000669 32 1 0.000001055 -0.000001160 0.000000078 33 1 0.000000958 0.000000162 0.000000664 34 1 -0.000000198 -0.000000171 -0.000000089 35 1 -0.000000047 0.000000965 0.000000400 36 1 0.000000072 0.000000303 0.000000178 37 1 0.000000138 -0.000000394 -0.000000120 38 1 0.000000063 -0.000001145 -0.000000558 39 1 -0.000000654 -0.000001367 -0.000000966 40 1 -0.000000545 -0.000000624 -0.000000638 41 1 -0.000000371 0.000000057 -0.000000228 42 1 -0.000000179 0.000001039 0.000000338 43 1 0.000000165 0.000001416 0.000000725 44 1 0.000000683 0.000000487 0.000000548 45 1 0.000000546 0.000000068 0.000000393 46 1 -0.000000847 0.000000547 -0.000000234 47 1 -0.000000843 0.000001050 0.000000015 48 1 -0.000000721 0.000001008 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000618 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 0.000000050 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= -6.82D-12 DEPred=-1.28D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.36501135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.768515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979600 6.699423 2 9 0 -1.992926 10.817312 2.790002 3 9 0 2.391723 9.344670 -0.041141 4 8 0 1.083766 8.428162 4.480960 5 7 0 1.110812 11.214838 5.090537 6 7 0 2.125985 10.941473 5.938222 7 7 0 2.680495 12.652121 4.565142 8 7 0 -0.489386 7.380082 6.492348 9 7 0 3.766335 4.199554 11.972103 10 6 0 3.039765 11.828162 5.583318 11 6 0 1.458915 12.232383 4.281685 12 6 0 -0.109653 10.439072 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352559 8.344643 4.379812 15 6 0 -1.369926 7.119546 3.456021 16 6 0 -1.475387 7.895769 5.810364 17 6 0 -2.183656 7.277682 8.054403 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681602 11.262028 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110598 6.362717 10.063659 22 6 0 0.820015 5.786824 10.912812 23 6 0 2.016296 5.273468 10.389819 24 6 0 2.265857 5.345448 9.012165 25 6 0 1.325418 5.920751 8.171874 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974890 28 6 0 1.303368 9.709074 0.659851 29 6 0 0.339651 10.492826 0.044274 30 6 0 -0.778888 10.860406 0.785719 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997565 11.885218 6.083294 33 1 0 0.800386 12.633058 3.523742 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979662 4.144130 36 1 0 -2.733850 7.070064 8.960986 37 1 0 -1.020676 6.776091 10.485700 38 1 0 0.630830 5.739534 11.979778 39 1 0 3.190775 4.948393 8.607666 40 1 0 1.513888 5.969583 7.105307 41 1 0 1.961104 8.671646 2.422043 42 1 0 0.462833 10.805718 -0.986425 43 1 0 -1.565314 11.471707 0.356971 44 1 0 -0.941793 11.087779 4.836464 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490344 6.497007 3.635661 47 1 0 -2.265410 6.519778 3.637630 48 1 0 -1.371613 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447154 3.883772 5.610025 2.852696 0.000000 6 N 5.939293 5.185764 6.194609 3.086514 1.350509 7 N 7.633133 5.325271 5.678069 4.516465 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385323 9 N 9.349188 12.699402 13.140769 9.010801 10.179488 10 C 7.219430 5.844006 6.182413 4.074448 2.083232 11 C 6.595980 4.017804 5.281652 3.827864 1.345665 12 C 4.088689 3.015326 5.833803 2.422631 1.446345 13 C 4.036801 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597439 2.963711 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976862 5.927835 18 C 2.543212 6.359073 8.775230 4.071884 5.348033 19 C 8.188816 11.582904 12.241457 7.976195 9.179796 20 C 3.982842 7.642765 9.471580 4.748527 6.060820 21 C 4.699232 8.734568 10.828695 6.071170 7.054563 22 C 6.073791 9.959845 11.624010 6.958086 7.965349 23 C 6.764638 10.225718 11.203596 6.762864 8.012626 24 C 6.297181 9.316322 9.898079 5.606450 7.152834 25 C 4.981850 7.997017 8.961799 4.468596 6.129278 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036067 4.683522 29 C 7.844185 3.617350 2.352990 4.949821 5.155653 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682267 32 H 8.007344 6.918973 6.822157 4.796763 3.125431 33 H 6.776535 3.411437 5.104335 4.321773 2.136015 34 H 4.098936 4.781197 5.739752 0.978006 3.250551 35 H 2.845900 2.293056 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040634 6.851347 37 H 4.423417 8.746458 11.360301 6.573806 7.304348 38 H 6.770046 10.822195 12.672815 7.979106 8.813114 39 H 7.122441 9.755009 9.734865 5.794651 7.480961 40 H 4.926429 7.376997 7.951951 3.621714 5.633335 41 H 6.560961 4.513716 2.589530 2.251255 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150510 2.316472 6.159690 3.361969 2.072169 45 H 3.497459 3.846190 6.772741 2.721005 2.044632 46 H 4.208450 4.651659 5.471231 2.630915 5.190211 47 H 3.463490 4.388795 6.572843 3.945899 5.962667 48 H 4.611364 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195213 11.291059 7.632473 0.000000 10 C 1.321805 1.358184 5.750361 9.976981 0.000000 11 C 2.203530 1.322417 5.676947 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364902 6.792778 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039421 8.044844 2.306741 7.760518 7.355084 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261974 10.414790 6.486625 1.163221 9.128226 20 C 5.644379 7.883939 2.462906 5.393102 6.870769 21 C 6.556412 8.807979 3.732663 4.832395 7.737527 22 C 7.281656 9.533447 4.877859 3.510317 8.356349 23 C 7.207984 9.424041 5.089848 2.592210 8.192311 24 C 6.386250 8.563609 4.252126 3.510804 7.374382 25 C 5.553176 7.756036 2.871231 4.833460 6.673614 26 C 4.022939 4.382452 4.426895 11.345027 4.658958 27 C 4.396840 4.502877 5.181691 11.508519 4.787244 28 C 5.482400 5.080285 6.531171 12.821391 5.634370 29 C 6.175022 5.529951 7.207922 13.914760 6.305136 30 C 5.915501 5.427855 6.690447 13.789895 6.207705 31 C 4.908434 4.873106 5.365947 12.571722 5.433828 32 H 2.101074 2.151185 6.371523 9.685091 1.081949 33 H 3.232397 2.149346 6.170080 12.300230 3.147145 34 H 3.262998 5.058670 1.906683 8.163001 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909624 8.932969 3.350806 7.717452 8.208701 37 H 6.923254 9.125755 4.073565 5.635903 8.126743 38 H 8.111476 10.342234 5.835937 3.493278 9.153636 39 H 6.646557 8.714919 4.891960 3.494491 7.516696 40 H 5.143583 7.243599 2.525536 5.647321 6.242412 41 H 4.188415 4.577617 4.923457 10.698698 4.595733 42 H 7.122868 6.256766 8.280927 14.915696 7.130742 43 H 6.712466 6.093355 7.452642 14.704489 6.974848 44 H 3.262904 3.954965 4.085785 10.978682 4.118101 45 H 2.525568 4.187328 2.767144 9.223504 3.752847 46 H 5.648030 6.985956 2.990064 9.638147 6.684029 47 H 6.642926 7.932710 3.470418 10.546508 7.753033 48 H 6.086536 6.954894 4.179175 11.326855 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543803 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214624 4.789576 4.817665 3.915578 4.672503 18 C 6.681404 4.387821 4.270032 3.670743 4.346645 19 C 10.395032 8.971957 8.927802 8.919858 9.263327 20 C 7.400800 5.369042 5.282673 4.933505 5.478244 21 C 8.387346 6.411922 6.528214 6.146269 6.769016 22 C 9.269589 7.492018 7.594778 7.344564 7.885159 23 C 9.276124 7.683368 7.628821 7.543308 7.934234 24 C 8.393954 6.839688 6.597735 6.599000 6.872924 25 C 7.415395 5.641220 5.342546 5.237037 5.562487 26 C 3.319385 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125929 5.093299 30 C 4.371711 4.400237 3.851725 4.424439 4.633991 31 C 3.675736 3.114045 2.564712 3.127951 3.614830 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874273 5.925678 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131708 5.747482 5.876956 4.951734 5.671629 37 H 8.626082 6.565001 6.820607 6.312874 7.046724 38 H 10.104625 8.352762 8.556322 8.275259 8.863514 39 H 8.646962 7.296844 6.938851 7.074684 7.214801 40 H 6.870118 5.155220 4.626952 4.613649 4.791251 41 H 4.048371 3.828855 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176490 6.056583 43 H 5.012780 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290128 6.762854 27 C 4.871988 7.236016 6.550083 10.519085 7.365226 28 C 6.126773 8.529385 7.903098 11.853126 8.744973 29 C 6.579275 8.992575 8.553283 12.906815 9.546381 30 C 5.875478 8.224540 7.967913 12.730617 9.097341 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957522 7.075142 8.929975 7.175057 33 H 5.731465 7.623087 7.225664 11.307629 8.093144 34 H 2.422941 4.172675 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130615 6.268948 9.752246 6.897216 42 H 7.643353 10.059201 9.629524 13.923769 10.616397 43 H 6.521880 8.787643 8.671976 13.627039 9.876251 44 H 3.379665 5.139475 5.008731 9.885166 6.130629 45 H 2.556775 3.927366 3.540331 8.132682 4.485843 46 H 2.766980 4.796044 4.187498 8.573709 5.083856 47 H 2.690401 4.482074 4.395359 9.435931 5.582074 48 H 3.436364 5.706832 5.403155 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030880 7.922153 6.712040 27 C 8.697875 9.605010 9.358671 8.136344 7.052398 28 C 10.081122 10.988216 10.717050 9.472527 8.413226 29 C 10.846594 11.853368 11.708251 10.518024 9.377286 30 C 10.332279 11.439219 11.457123 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146667 7.884831 32 H 7.950995 8.403064 8.135529 7.371953 6.861298 33 H 9.105909 10.073215 10.138295 9.240111 8.181434 34 H 5.102811 5.998494 5.846030 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247267 9.039771 8.662340 7.388246 6.405629 42 H 11.923650 12.919316 12.745116 11.534177 10.415440 43 H 11.065160 12.224299 12.324940 11.274808 10.012100 44 H 7.095116 8.253854 8.567162 7.791012 6.554646 45 H 5.426190 6.526771 6.825634 6.107252 4.917466 46 H 6.440606 7.428212 7.307458 6.150571 4.919989 47 H 6.779508 7.936331 8.091869 7.127205 5.814830 48 H 7.831911 8.934952 8.934952 7.822163 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615421 6.434908 7.196447 7.206181 33 H 3.175269 3.709759 4.123656 4.110908 3.623971 34 H 3.195828 3.611672 4.996597 5.879346 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302171 8.312333 9.600643 10.033417 9.220822 37 H 8.340648 9.143685 10.514318 11.166377 10.527570 38 H 10.055505 10.629009 12.014587 12.850479 12.390221 39 H 8.144256 8.173404 9.454848 10.592513 10.577948 40 H 5.893155 6.116849 7.454664 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997355 4.938185 4.996113 4.060390 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324184 3.653386 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042232 4.992261 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762350 8.544083 5.215459 5.207899 37 H 9.150506 8.406373 9.278426 5.631159 6.818190 38 H 11.044670 9.158212 10.911185 7.021978 8.942643 39 H 9.440847 7.425827 9.519155 5.018946 8.084039 40 H 7.126616 6.496761 7.598591 2.751820 5.630516 41 H 3.369662 5.280055 4.272445 3.172682 4.523886 42 H 3.390750 7.977505 4.877983 6.933500 6.066760 43 H 2.136516 7.994210 4.119916 6.556854 4.579253 44 H 2.813417 5.156331 2.673259 3.645018 2.556160 45 H 4.109556 4.603397 3.784963 2.558643 3.023078 46 H 4.246821 7.427318 6.271334 2.645508 3.063039 47 H 4.425965 8.601981 6.839903 3.873591 2.512080 48 H 3.062082 7.887291 5.749832 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207645 8.803790 10.085495 7.323704 5.425321 42 H 11.096165 12.249422 13.921812 11.567044 9.485201 43 H 9.734938 11.177504 13.144219 11.543309 9.235523 44 H 6.030355 7.107092 9.061115 8.306151 6.113424 45 H 4.832726 5.528849 7.345041 6.678438 4.606711 46 H 5.806961 6.876203 8.453110 6.377278 4.041480 47 H 5.372184 6.964992 8.865010 7.545891 5.158545 48 H 6.702982 8.111892 9.923971 8.087155 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538946 0.000000 45 H 4.566482 7.202008 6.089950 1.771774 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896082 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538491 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608023052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000029 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2296 2094. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000068 0.000000754 0.000000342 2 9 0.000000291 0.000001139 0.000000687 3 9 -0.000000505 0.000000302 -0.000000093 4 8 -0.000000148 -0.000000050 -0.000000050 5 7 0.000000893 -0.000000343 0.000000534 6 7 0.000000520 -0.000000458 -0.000000033 7 7 0.000001314 -0.000000439 0.000000354 8 7 -0.000000180 0.000000113 -0.000000190 9 7 -0.000000346 -0.000002114 -0.000001122 10 6 0.000000984 -0.000000870 0.000000278 11 6 0.000000698 -0.000000285 0.000000478 12 6 0.000000622 0.000000396 0.000000390 13 6 -0.000000025 0.000000183 0.000000317 14 6 -0.000000223 0.000000651 0.000000221 15 6 -0.000000716 0.000000850 0.000000005 16 6 -0.000000181 0.000000428 0.000000255 17 6 -0.000000124 0.000000313 0.000000178 18 6 -0.000000059 0.000000012 -0.000000259 19 6 -0.000000608 -0.000001576 -0.000001174 20 6 -0.000000086 -0.000000511 -0.000000410 21 6 -0.000000078 -0.000000644 -0.000000210 22 6 -0.000000070 -0.000001078 -0.000000489 23 6 -0.000000052 -0.000001432 -0.000000726 24 6 -0.000000495 -0.000001120 -0.000000691 25 6 -0.000000372 -0.000000722 -0.000000569 26 6 -0.000000082 0.000000533 0.000000288 27 6 -0.000000145 0.000000274 -0.000000013 28 6 -0.000000304 0.000000605 -0.000000120 29 6 -0.000000175 0.000000873 0.000000428 30 6 0.000000119 0.000001062 0.000000570 31 6 0.000000077 0.000001001 0.000000264 32 1 0.000001089 -0.000001166 0.000000081 33 1 0.000000934 0.000000224 0.000000560 34 1 -0.000000141 -0.000000113 -0.000000253 35 1 -0.000000029 0.000000953 0.000000415 36 1 -0.000000026 0.000000319 0.000000168 37 1 0.000000128 -0.000000477 -0.000000107 38 1 0.000000000 -0.000001180 -0.000000492 39 1 -0.000000644 -0.000001308 -0.000000978 40 1 -0.000000517 -0.000000597 -0.000000526 41 1 -0.000000333 -0.000000004 -0.000000143 42 1 -0.000000180 0.000001021 0.000000391 43 1 0.000000222 0.000001378 0.000000752 44 1 0.000000651 0.000000457 0.000000649 45 1 0.000000561 0.000000047 0.000000256 46 1 -0.000000811 0.000000538 -0.000000221 47 1 -0.000000798 0.000001068 -0.000000001 48 1 -0.000000717 0.000000994 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000063 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= 2.23D-11 DEPred=-1.77D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.20722007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.046096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979598 6.699427 2 9 0 -1.992927 10.817323 2.790000 3 9 0 2.391707 9.344646 -0.041147 4 8 0 1.083759 8.428165 4.480960 5 7 0 1.110825 11.214832 5.090535 6 7 0 2.125983 10.941470 5.938240 7 7 0 2.680536 12.652081 4.565132 8 7 0 -0.489389 7.380094 6.492353 9 7 0 3.766348 4.199575 11.972102 10 6 0 3.039780 11.828139 5.583330 11 6 0 1.458954 12.232355 4.281667 12 6 0 -0.109649 10.439081 5.114306 13 6 0 -0.053144 9.196327 4.182762 14 6 0 -1.352567 8.344655 4.379818 15 6 0 -1.369945 7.119558 3.456027 16 6 0 -1.475393 7.895779 5.810370 17 6 0 -2.183662 7.277676 8.054405 18 6 0 -0.864067 7.030349 7.772210 19 6 0 2.981166 4.681619 11.262027 20 6 0 0.123593 6.433527 8.681912 21 6 0 -0.110629 6.362652 10.063652 22 6 0 0.819987 5.786762 10.912804 23 6 0 2.016303 5.273479 10.389819 24 6 0 2.265894 5.345527 9.012174 25 6 0 1.325451 5.920825 8.171884 26 6 0 0.072051 9.645870 2.730912 27 6 0 1.188575 9.284516 1.974887 28 6 0 1.303357 9.709060 0.659846 29 6 0 0.339642 10.492816 0.044269 30 6 0 -0.778892 10.860405 0.785716 31 6 0 -0.891562 10.436090 2.100025 32 1 0 3.997574 11.885191 6.083319 33 1 0 0.800442 12.633023 3.523706 34 1 0 0.898000 7.980134 5.330228 35 1 0 -2.210842 8.979678 4.144140 36 1 0 -2.733857 7.070055 8.960985 37 1 0 -1.020736 6.775965 10.485689 38 1 0 0.630776 5.739419 11.979762 39 1 0 3.190839 4.948529 8.607680 40 1 0 1.513946 5.969708 7.105323 41 1 0 1.961091 8.671634 2.422040 42 1 0 0.462825 10.805703 -0.986431 43 1 0 -1.565315 11.471709 0.356967 44 1 0 -0.941782 11.087796 4.836458 45 1 0 -0.251481 10.115242 6.146727 46 1 0 -0.490363 6.497016 3.635662 47 1 0 -2.265429 6.519793 3.637641 48 1 0 -1.371636 7.427565 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927696 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447168 3.883780 5.610028 2.852688 0.000000 6 N 5.939294 5.185773 6.194637 3.086519 1.350509 7 N 7.633148 5.325288 5.678059 4.516442 2.192197 8 N 2.556046 5.270919 7.405863 2.760245 4.385315 9 N 9.349190 12.699402 13.140759 9.010797 10.179469 10 C 7.219434 5.844020 6.182433 4.074440 2.083232 11 C 6.596001 4.017818 5.281630 3.827839 1.345665 12 C 4.088705 3.015327 5.833804 2.422630 1.446345 13 C 4.036806 2.886203 4.882695 1.404117 2.500647 14 C 2.848751 3.008599 5.879159 2.439855 3.848550 15 C 3.715520 3.808565 5.597434 2.963714 5.059358 16 C 1.737195 4.233899 7.161979 2.932580 4.268817 17 C 1.714619 6.346608 9.525982 4.976864 5.927846 18 C 2.543212 6.359081 8.775226 4.071885 5.348034 19 C 8.188818 11.582906 12.241447 7.976192 9.179779 20 C 3.982842 7.642771 9.471575 4.748526 6.060816 21 C 4.699231 8.734595 10.828709 6.071191 7.054608 22 C 6.073790 9.959867 11.624022 6.958103 7.965383 23 C 6.764640 10.225721 11.203588 6.762862 8.012613 24 C 6.297185 9.316305 9.898051 5.606425 7.152773 25 C 4.981854 7.996999 8.961771 4.468567 6.129215 26 C 5.268040 2.374853 3.627100 2.359879 3.018032 27 C 6.424981 3.624343 2.348518 2.650420 3.665983 28 C 7.595437 4.078148 1.344877 4.036065 4.683527 29 C 7.844189 3.617350 2.352990 4.949820 5.155660 30 C 6.931973 2.343692 3.610253 4.800009 4.714671 31 C 5.611599 1.354404 4.068872 3.688158 3.682274 32 H 8.007343 6.918987 6.822189 4.796760 3.125431 33 H 6.776565 3.411451 5.104286 4.321740 2.136015 34 H 4.098937 4.781198 5.739750 0.978005 3.250541 35 H 2.845901 2.293059 6.231636 3.357381 4.114006 36 H 2.448585 7.257551 10.605827 6.040636 6.851360 37 H 4.423414 8.746505 11.360333 6.573845 7.304435 38 H 6.770044 10.822229 12.672837 7.979135 8.813174 39 H 7.122446 9.754977 9.734818 5.794607 7.480863 40 H 4.926437 7.376960 7.951900 3.621651 5.633223 41 H 6.560959 4.513716 2.589530 2.251253 3.783077 42 H 8.877649 4.504696 2.597853 5.994215 6.125097 43 H 7.374424 2.555528 4.510091 5.769581 5.443747 44 H 4.150536 2.316474 6.159688 3.361969 2.072171 45 H 3.497472 3.846188 6.772743 2.721006 2.044631 46 H 4.208441 4.651656 5.471221 2.630917 5.190207 47 H 3.463474 4.388794 6.572838 3.945901 5.962666 48 H 4.611356 3.467372 4.882058 3.365834 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453157 6.446429 0.000000 9 N 9.195185 11.291016 7.632473 0.000000 10 C 1.321805 1.358184 5.750344 9.976938 0.000000 11 C 2.203530 1.322417 5.676936 11.357482 2.087278 12 C 2.435018 3.603345 3.376480 10.049087 3.473956 13 C 3.297851 4.422833 2.970391 10.011487 4.295835 14 C 4.612206 5.903744 2.477551 10.051257 5.733744 15 C 5.743684 6.945886 3.172150 10.364909 6.792777 16 C 4.718314 6.437761 1.305080 8.894082 5.991809 17 C 6.039418 8.044854 2.306741 7.760520 7.355084 18 C 5.253638 7.379257 1.378673 6.862443 6.561250 19 C 8.261948 10.414751 6.486626 1.163221 9.128186 20 C 5.644365 7.883924 2.462906 5.393103 6.870749 21 C 6.556450 8.808022 3.732670 4.832394 7.737565 22 C 7.281684 9.533477 4.877864 3.510316 8.356375 23 C 7.207961 9.424009 5.089849 2.592209 8.192277 24 C 6.386174 8.563518 4.252123 3.510804 7.374288 25 C 5.553098 7.755948 2.871225 4.833460 6.673522 26 C 4.022956 4.382450 4.426894 11.345023 4.658970 27 C 4.396863 4.502867 5.181688 11.508512 4.787258 28 C 5.482426 5.080281 6.531168 12.821383 5.634390 29 C 6.175046 5.529956 7.207920 13.914754 6.305158 30 C 5.915520 5.427867 6.690447 13.789891 6.207726 31 C 4.908450 4.873116 5.365948 12.571720 5.433844 32 H 2.101074 2.151185 6.371503 9.685036 1.081949 33 H 3.232396 2.149346 6.170072 12.300205 3.147146 34 H 3.262995 5.058646 1.906681 8.162998 4.411170 35 H 5.086794 6.131016 3.322073 10.947747 6.144430 36 H 6.909623 8.932983 3.350807 7.717458 8.208703 37 H 6.923335 9.125851 4.073577 5.635902 8.126830 38 H 8.111533 10.342299 5.835944 3.493278 9.153696 39 H 6.646441 8.714776 4.891953 3.494492 7.516551 40 H 5.143452 7.243454 2.525525 5.647319 6.242263 41 H 4.188438 4.577598 4.923452 10.698689 4.595742 42 H 7.122893 6.256773 8.280925 14.915689 7.130767 43 H 6.712484 6.093372 7.452643 14.704486 6.974870 44 H 3.262900 3.954972 4.085792 10.978683 4.118102 45 H 2.525560 4.187328 2.767145 9.223506 3.752842 46 H 5.648036 6.985939 2.990069 9.638156 6.684025 47 H 6.642927 7.932703 3.470420 10.546516 7.753030 48 H 6.086546 6.954888 4.179179 11.326863 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393182 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901275 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969536 2.522563 1.504346 2.481244 17 C 7.214640 4.789592 4.817670 3.915578 4.672496 18 C 6.681405 4.387830 4.270034 3.670743 4.346643 19 C 10.395007 8.971955 8.927800 8.919859 9.263334 20 C 7.400794 5.369048 5.282675 4.933505 5.478245 21 C 8.387393 6.411966 6.528237 6.146277 6.769010 22 C 9.269623 7.492054 7.594797 7.344570 7.885155 23 C 9.276104 7.683369 7.628820 7.543310 7.934239 24 C 8.393881 6.839654 6.597713 6.598996 6.872938 25 C 7.415323 5.641182 5.342521 5.237031 5.562501 26 C 3.319374 2.518484 1.525002 2.538028 2.997898 27 C 3.752878 3.588086 2.534632 3.622767 3.664266 28 C 4.416878 4.729876 3.809715 4.770086 4.655179 29 C 4.715336 5.090188 4.354571 5.125929 5.093294 30 C 4.371713 4.400237 3.851725 4.424440 4.633988 31 C 3.675738 3.114046 2.564712 3.127952 3.614827 32 H 3.132262 4.460886 5.220194 6.637871 7.643571 33 H 1.081054 2.858611 3.601922 4.874267 5.925661 34 H 4.415375 2.666158 1.923663 2.470062 3.065419 35 H 4.905733 2.736072 2.168890 1.093359 2.154218 36 H 8.131729 5.747499 5.876961 4.951733 5.671620 37 H 8.626178 6.565079 6.820650 6.312889 7.046712 38 H 10.104690 8.352817 8.556353 8.275268 8.863506 39 H 8.646845 7.296783 6.938812 7.074675 7.214821 40 H 6.869993 5.155144 4.626901 4.613638 4.791278 41 H 4.048344 3.828855 2.726278 3.862660 3.817573 42 H 5.548015 6.138496 5.438463 6.176490 6.056579 43 H 5.012789 5.081098 4.701141 5.099711 5.346360 44 H 2.716863 1.091089 2.189668 2.811065 4.223248 45 H 3.299424 1.091275 2.177360 2.733009 4.179109 46 H 6.091902 4.227435 2.788685 2.170468 1.092470 47 H 6.849756 4.710493 3.514996 2.171235 1.092975 48 H 5.883047 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722654 3.028499 2.502837 3.717684 1.403242 22 C 5.979259 4.406265 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270246 1.428988 2.800894 24 C 5.545499 4.944600 3.764677 2.452392 2.425339 25 C 4.161960 3.764136 2.486920 3.718334 1.402660 26 C 3.865289 6.247892 5.756036 10.290125 6.762855 27 C 4.871986 7.236016 6.550082 10.519079 7.365224 28 C 6.126772 8.529386 7.903097 11.853120 8.744970 29 C 6.579276 8.992578 8.553284 12.906810 9.546380 30 C 5.875481 8.224546 7.967916 12.730614 9.097343 31 C 4.534391 6.862925 6.616155 11.491485 7.769961 32 H 6.778147 7.957515 7.075125 8.929924 7.175030 33 H 5.731469 7.623113 7.225672 11.307608 8.093144 34 H 2.422941 4.172676 3.157570 7.099720 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607641 2.940760 37 H 4.829006 2.741396 2.729876 4.583035 2.163415 38 H 6.866384 5.069095 4.648070 2.675522 3.408055 39 H 6.187483 5.883562 4.634032 2.675960 3.408626 40 H 3.784547 4.035324 2.687870 4.592395 2.152636 41 H 4.887960 7.130612 6.268944 9.752238 6.897211 42 H 7.643354 10.059204 9.629524 13.923763 10.616396 43 H 6.521884 8.787651 8.671981 13.627037 9.876254 44 H 3.379676 5.139499 5.008747 9.885168 6.130641 45 H 2.556778 3.927383 3.540342 8.132685 4.485852 46 H 2.766980 4.796037 4.187497 8.573717 5.083858 47 H 2.690399 4.482061 4.395355 9.435937 5.582073 48 H 3.436364 5.706826 5.403154 10.241453 6.526130 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036291 9.077195 9.030879 7.922130 6.712015 27 C 8.697893 9.605025 9.358666 8.136318 7.052370 28 C 10.081139 10.988230 10.717044 9.472501 8.413199 29 C 10.846614 11.853384 11.708247 10.518001 9.377261 30 C 10.332302 11.439238 11.457122 10.361429 9.131439 31 C 8.978982 10.109931 10.189647 9.146647 7.884810 32 H 7.951027 8.403084 8.135485 7.371846 6.861196 33 H 9.105960 10.073253 10.138280 9.240045 8.181369 34 H 5.102831 5.998510 5.846028 4.729589 3.535318 35 H 6.804435 8.074369 8.403164 7.546255 6.171278 36 H 2.932170 4.252793 5.275725 5.289058 4.292015 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411329 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247282 9.039783 8.662333 7.388217 6.405598 42 H 11.923669 12.919331 12.745111 11.534153 10.415416 43 H 11.065184 12.224319 12.324940 11.274789 10.012081 44 H 7.095164 8.253893 8.567167 7.790984 6.554616 45 H 5.426240 6.526811 6.825638 6.107220 4.917429 46 H 6.440598 7.428207 7.307465 6.150590 4.920008 47 H 6.779489 7.936316 8.091875 7.127229 5.814855 48 H 7.831907 8.934950 8.934958 7.822176 6.539962 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626982 5.615443 6.434937 7.196478 7.206206 33 H 3.175242 3.709716 4.123613 4.110876 3.623957 34 H 3.195827 3.611670 4.996595 5.879344 5.635647 35 H 2.766337 4.044085 5.002189 5.059989 4.106900 36 H 7.302174 8.312333 9.600643 10.033420 9.220828 37 H 8.340690 9.143722 10.514354 11.166416 10.527612 38 H 10.055534 10.629035 12.014613 12.850507 12.390252 39 H 8.144216 8.173359 9.454803 10.592471 10.577909 40 H 5.893107 6.116797 7.454615 8.467348 8.313451 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997353 4.938183 4.996111 4.060388 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324179 3.653378 4.731822 5.436307 5.219637 47 H 4.007284 4.726372 5.636925 5.956813 5.402238 48 H 2.666386 3.192212 3.926267 4.231989 3.842702 31 32 33 34 35 31 C 0.000000 32 H 6.470716 0.000000 33 H 3.117092 4.163235 0.000000 34 H 4.434914 5.042220 4.992236 0.000000 35 H 2.835497 7.123682 4.774903 3.474304 0.000000 36 H 7.861108 8.762344 8.544114 5.215460 5.207898 37 H 9.150550 8.406455 9.278525 5.631194 6.818207 38 H 11.044702 9.158269 10.911254 7.022003 8.942653 39 H 9.440810 7.425665 9.519047 5.018908 8.084028 40 H 7.126573 6.496603 7.598477 2.751757 5.630503 41 H 3.369662 5.280074 4.272398 3.172679 4.523885 42 H 3.390750 7.977538 4.877953 6.933498 6.066763 43 H 2.136516 7.994236 4.119914 6.556854 4.579258 44 H 2.813416 5.156330 2.673274 3.645020 2.556165 45 H 4.109555 4.603391 3.784970 2.558645 3.023071 46 H 4.246816 7.427317 6.271308 2.645514 3.063039 47 H 4.425964 8.601979 6.839893 3.873594 2.512081 48 H 3.062077 7.887300 5.749812 3.741407 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312141 0.000000 38 H 4.712151 2.456456 0.000000 39 H 6.302993 4.960222 4.307014 0.000000 40 H 4.764250 4.301341 4.959151 2.472216 0.000000 41 H 8.207643 8.803822 10.085518 7.323656 5.425264 42 H 11.096167 12.249461 13.921840 11.567002 9.485157 43 H 9.734946 11.177548 13.144251 11.543273 9.235485 44 H 6.030381 7.107174 9.061173 8.306098 6.113360 45 H 4.832743 5.528935 7.345101 6.678382 4.606636 46 H 5.806953 6.876189 8.453101 6.377305 4.041517 47 H 5.372169 6.964958 8.864986 7.545928 5.158594 48 H 6.702974 8.111884 9.923966 8.087172 5.702649 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494491 6.390392 6.054167 4.766650 4.410677 47 H 4.896078 6.869821 5.981175 4.904676 4.824806 48 H 3.557384 5.128036 4.538486 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293249 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1611208103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000038 -0.000010 0.000017 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3330 1969. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000073 0.000000756 0.000000337 2 9 0.000000345 0.000001101 0.000000681 3 9 -0.000000457 0.000000326 -0.000000179 4 8 -0.000000171 -0.000000057 -0.000000195 5 7 0.000000587 0.000000046 0.000000133 6 7 0.000001038 -0.000000745 0.000000368 7 7 0.000000817 -0.000000605 0.000000364 8 7 -0.000000249 0.000000043 -0.000000014 9 7 -0.000000441 -0.000002059 -0.000001184 10 6 0.000000962 -0.000000798 0.000000145 11 6 0.000001165 0.000000018 0.000000476 12 6 0.000000405 -0.000000057 0.000000362 13 6 0.000000111 0.000000489 -0.000000007 14 6 -0.000000181 0.000000678 0.000000178 15 6 -0.000000610 0.000000804 -0.000000022 16 6 -0.000000040 0.000000511 0.000000001 17 6 0.000000049 0.000000301 0.000000068 18 6 -0.000000215 -0.000000089 0.000000109 19 6 -0.000000255 -0.000001802 -0.000000929 20 6 -0.000000284 -0.000000439 -0.000000201 21 6 0.000000009 -0.000000613 -0.000000363 22 6 0.000000011 -0.000001056 -0.000000590 23 6 -0.000000480 -0.000001225 -0.000000705 24 6 -0.000000451 -0.000001185 -0.000000782 25 6 -0.000000382 -0.000000786 -0.000000564 26 6 0.000000025 0.000000526 0.000000149 27 6 -0.000000327 0.000000390 0.000000034 28 6 -0.000000258 0.000000403 0.000000296 29 6 -0.000000097 0.000000928 0.000000210 30 6 0.000000014 0.000001139 0.000000489 31 6 0.000000164 0.000000823 0.000000711 32 1 0.000001033 -0.000001166 0.000000066 33 1 0.000000959 0.000000143 0.000000687 34 1 -0.000000214 -0.000000178 -0.000000060 35 1 -0.000000052 0.000000965 0.000000400 36 1 0.000000115 0.000000301 0.000000159 37 1 0.000000163 -0.000000387 -0.000000130 38 1 0.000000069 -0.000001143 -0.000000520 39 1 -0.000000632 -0.000001389 -0.000000966 40 1 -0.000000556 -0.000000625 -0.000000642 41 1 -0.000000380 0.000000069 -0.000000242 42 1 -0.000000178 0.000001041 0.000000328 43 1 0.000000154 0.000001421 0.000000723 44 1 0.000000676 0.000000496 0.000000520 45 1 0.000000542 0.000000074 0.000000440 46 1 -0.000000854 0.000000550 -0.000000238 47 1 -0.000000852 0.000001049 0.000000018 48 1 -0.000000722 0.000001014 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000067 Search for a local minimum. Step number 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= -2.36D-11 DEPred=-3.05D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.63532837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729634D-03 Quartic linear search produced a step of -0.27612. Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 -0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 -0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 -0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 -0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 -0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 -0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 -0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95950 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 -0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 -0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 -0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R37 2.65111 -0.00000 -0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64925 R40 2.61950 0.00000 -0.00000 0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 -0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 -0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 0.00000 2.11229 A5 2.25718 -0.00000 -0.00000 0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 -0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 -0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 -0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 -0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A17 1.85916 -0.00000 0.00000 -0.00000 0.00000 1.85916 A18 1.92892 -0.00000 -0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 -0.00000 0.00000 1.91729 A22 1.92579 0.00000 -0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 -0.00000 0.00000 0.00000 1.94747 A28 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 -0.00000 0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 -0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 -0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 -0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 0.00000 -0.00000 0.00000 2.14398 A41 2.15693 0.00000 -0.00000 0.00000 0.00000 2.15693 A42 1.92820 0.00000 -0.00000 0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 -0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 -0.00000 0.00000 1.98955 A46 2.08873 0.00000 -0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 -0.00000 0.00000 -0.00000 2.20481 A48 2.11522 0.00000 -0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 -0.00000 0.00000 2.07442 A51 2.10888 0.00000 -0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A53 2.07540 0.00000 0.00000 -0.00000 0.00000 2.07540 A54 2.09034 0.00000 -0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 0.00000 2.09899 A56 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 -0.00000 0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 0.00000 2.09364 A60 2.09005 -0.00000 -0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 0.00000 -0.00000 0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A63 2.10900 -0.00000 -0.00000 0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 -0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 -0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 0.00000 -0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 0.00000 2.08304 A82 2.05230 0.00000 -0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 -0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 -0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 -0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 -0.00000 0.00000 0.00000 1.28254 D6 -0.82019 0.00000 -0.00000 0.00000 0.00000 -0.82018 D7 -2.91945 -0.00000 -0.00000 0.00000 0.00000 -2.91945 D8 0.00145 0.00000 -0.00000 0.00000 0.00000 0.00145 D9 3.11653 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 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.472624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979611 6.699430 2 9 0 -1.992929 10.817316 2.789999 3 9 0 2.391713 9.344656 -0.041146 4 8 0 1.083763 8.428166 4.480959 5 7 0 1.110819 11.214834 5.090536 6 7 0 2.125978 10.941475 5.938240 7 7 0 2.680524 12.652092 4.565137 8 7 0 -0.489388 7.380089 6.492351 9 7 0 3.766342 4.199560 11.972100 10 6 0 3.039771 11.828149 5.583332 11 6 0 1.458943 12.232361 4.281670 12 6 0 -0.109652 10.439079 5.114305 13 6 0 -0.053143 9.196326 4.182761 14 6 0 -1.352564 8.344650 4.379815 15 6 0 -1.369937 7.119552 3.456026 16 6 0 -1.475389 7.895777 5.810369 17 6 0 -2.183656 7.277690 8.054408 18 6 0 -0.864064 7.030352 7.772211 19 6 0 2.981161 4.681607 11.262026 20 6 0 0.123594 6.433527 8.681913 21 6 0 -0.110620 6.362669 10.063655 22 6 0 0.819995 5.786776 10.912806 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265883 5.345503 9.012171 25 6 0 1.325442 5.920804 8.171881 26 6 0 0.072052 9.645869 2.730911 27 6 0 1.188579 9.284520 1.974886 28 6 0 1.303360 9.709065 0.659846 29 6 0 0.339643 10.492818 0.044269 30 6 0 -0.778893 10.860403 0.785715 31 6 0 -0.891562 10.436087 2.100024 32 1 0 3.997565 11.885205 6.083321 33 1 0 0.800429 12.633028 3.523710 34 1 0 0.898002 7.980133 5.330227 35 1 0 -2.210839 8.979670 4.144135 36 1 0 -2.733850 7.070077 8.960992 37 1 0 -1.020718 6.775999 10.485693 38 1 0 0.630791 5.739446 11.979766 39 1 0 3.190820 4.948487 8.607675 40 1 0 1.513930 5.969674 7.105319 41 1 0 1.961096 8.671640 2.422039 42 1 0 0.462825 10.805707 -0.986431 43 1 0 -1.565318 11.471705 0.356966 44 1 0 -0.941787 11.087791 4.836456 45 1 0 -0.251484 10.115239 6.146726 46 1 0 -0.490354 6.497012 3.635663 47 1 0 -2.265421 6.519786 3.637640 48 1 0 -1.371627 7.427558 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447154 3.883780 5.610028 2.852690 0.000000 6 N 5.939281 5.185772 6.194636 3.086520 1.350509 7 N 7.633133 5.325287 5.678062 4.516446 2.192197 8 N 2.556046 5.270918 7.405866 2.760247 4.385319 9 N 9.349190 12.699404 13.140765 9.010801 10.179479 10 C 7.219421 5.844019 6.182433 4.074442 2.083232 11 C 6.595986 4.017817 5.281632 3.827842 1.345665 12 C 4.088691 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886202 4.882695 1.404117 2.500648 14 C 2.848751 3.008598 5.879160 2.439855 3.848550 15 C 3.715528 3.808566 5.597438 2.963714 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268814 17 C 1.714619 6.346600 9.525983 4.976862 5.927834 18 C 2.543212 6.359077 8.775229 4.071885 5.348031 19 C 8.188817 11.582907 12.241453 7.976195 9.179789 20 C 3.982842 7.642769 9.471578 4.748528 6.060817 21 C 4.699231 8.734588 10.828708 6.071187 7.054597 22 C 6.073790 9.959862 11.624022 6.958100 7.965377 23 C 6.764640 10.225721 11.203593 6.762864 8.012620 24 C 6.297184 9.316310 9.898061 5.606434 7.152793 25 C 4.981854 7.997003 8.961781 4.468576 6.129234 26 C 5.268036 2.374853 3.627100 2.359879 3.018032 27 C 6.424979 3.624343 2.348518 2.650421 3.665983 28 C 7.595435 4.078148 1.344878 4.036066 4.683527 29 C 7.844186 3.617350 2.352990 4.949821 5.155660 30 C 6.931968 2.343692 3.610253 4.800010 4.714670 31 C 5.611593 1.354404 4.068872 3.688158 3.682274 32 H 8.007331 6.918986 6.822188 4.796762 3.125431 33 H 6.776549 3.411450 5.104290 4.321744 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250544 35 H 2.845899 2.293057 6.231636 3.357381 4.114006 36 H 2.448585 7.257542 10.605828 6.040634 6.851345 37 H 4.423415 8.746493 11.360327 6.573836 7.304412 38 H 6.770044 10.822222 12.672834 7.979129 8.813160 39 H 7.122445 9.754986 9.734833 5.794621 7.480894 40 H 4.926435 7.376969 7.951916 3.621669 5.633254 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125097 43 H 7.374417 2.555528 4.510091 5.769582 5.443746 44 H 4.150520 2.316472 6.159687 3.361969 2.072170 45 H 3.497457 3.846187 6.772743 2.721006 2.044631 46 H 4.208449 4.651656 5.471227 2.630917 5.190208 47 H 3.463486 4.388794 6.572842 3.945900 5.962666 48 H 4.611362 3.467374 4.882061 3.365833 5.263456 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195199 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976955 0.000000 11 C 2.203530 1.322417 5.676940 11.357495 2.087278 12 C 2.435019 3.603345 3.376482 10.049094 3.473956 13 C 3.297851 4.422834 2.970393 10.011490 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743684 6.945888 3.172147 10.364903 6.792779 16 C 4.718313 6.437760 1.305080 8.894082 5.991808 17 C 6.039407 8.044841 2.306741 7.760520 7.355072 18 C 5.253635 7.379254 1.378673 6.862442 6.561248 19 C 8.261960 10.414765 6.486625 1.163221 9.128201 20 C 5.644367 7.883926 2.462906 5.393103 6.870752 21 C 6.556438 8.808009 3.732669 4.832394 7.737553 22 C 7.281677 9.533469 4.877863 3.510316 8.356368 23 C 7.207971 9.424020 5.089848 2.592209 8.192289 24 C 6.386199 8.563544 4.252123 3.510804 7.374316 25 C 5.553120 7.755971 2.871226 4.833460 6.673547 26 C 4.022955 4.382452 4.426896 11.345027 4.658970 27 C 4.396862 4.502870 5.181691 11.508517 4.787258 28 C 5.482425 5.080283 6.531171 12.821389 5.634390 29 C 6.175045 5.529957 7.207922 13.914759 6.305158 30 C 5.915519 5.427867 6.690448 13.789895 6.207726 31 C 4.908449 4.873116 5.365949 12.571723 5.433843 32 H 2.101074 2.151185 6.371509 9.685056 1.081949 33 H 3.232397 2.149346 6.170076 12.300216 3.147146 34 H 3.262998 5.058651 1.906683 8.163001 4.411175 35 H 5.086794 6.131016 3.322074 10.947748 6.144430 36 H 6.909608 8.932966 3.350806 7.717456 8.208686 37 H 6.923310 9.125824 4.073576 5.635902 8.126804 38 H 8.111518 10.342283 5.835943 3.493278 9.153680 39 H 6.646478 8.714817 4.891953 3.494492 7.516595 40 H 5.143489 7.243492 2.525526 5.647320 6.242304 41 H 4.188437 4.577602 4.923456 10.698695 4.595744 42 H 7.122892 6.256774 8.280927 14.915694 7.130766 43 H 6.712483 6.093372 7.452643 14.704490 6.974869 44 H 3.262901 3.954970 4.085793 10.978689 4.118101 45 H 2.525561 4.187328 2.767147 9.223512 3.752843 46 H 5.648036 6.985943 2.990065 9.638149 6.684028 47 H 6.642928 7.932704 3.470416 10.546508 7.753032 48 H 6.086546 6.954891 4.179176 11.326857 6.993618 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393184 1.554156 0.000000 14 C 4.798802 2.543803 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454648 2.969533 2.522562 1.504346 2.481245 17 C 7.214627 4.789580 4.817666 3.915578 4.672501 18 C 6.681402 4.387826 4.270034 3.670743 4.346644 19 C 10.395018 8.971961 8.927804 8.919858 9.263329 20 C 7.400795 5.369048 5.282676 4.933505 5.478244 21 C 8.387381 6.411956 6.528233 6.146275 6.769011 22 C 9.269616 7.492048 7.594794 7.344569 7.885154 23 C 9.276112 7.683372 7.628823 7.543309 7.934235 24 C 8.393903 6.839667 6.597721 6.598997 6.872931 25 C 7.415343 5.641194 5.342529 5.237032 5.562495 26 C 3.319376 2.518484 1.525002 2.538029 2.997900 27 C 3.752881 3.588085 2.534632 3.622768 3.664269 28 C 4.416881 4.729876 3.809715 4.770087 4.655182 29 C 4.715337 5.090188 4.354571 5.125929 5.093297 30 C 4.371714 4.400237 3.851725 4.424440 4.633990 31 C 3.675739 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220195 6.637872 7.643573 33 H 1.081054 2.858611 3.601924 4.874268 5.925664 34 H 4.415379 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131712 5.747485 5.876956 4.951734 5.671627 37 H 8.626153 6.565060 6.820641 6.312886 7.046716 38 H 10.104675 8.352806 8.556347 8.275266 8.863506 39 H 8.646879 7.296804 6.938825 7.074677 7.214811 40 H 6.870026 5.155165 4.626915 4.613639 4.791267 41 H 4.048347 3.828855 2.726278 3.862661 3.817576 42 H 5.548016 6.138495 5.438463 6.176491 6.056582 43 H 5.012789 5.081097 4.701141 5.099711 5.346361 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733009 4.179108 46 H 6.091906 4.227435 2.788686 2.170468 1.092470 47 H 6.849757 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610885 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722653 3.028500 2.502837 3.717684 1.403242 22 C 5.979259 4.406266 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545498 4.944599 3.764677 2.452392 2.425339 25 C 4.161960 3.764135 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756036 10.290128 6.762856 27 C 4.871987 7.236016 6.550083 10.519084 7.365226 28 C 6.126773 8.529386 7.903098 11.853125 8.744973 29 C 6.579276 8.992576 8.553284 12.906814 9.546382 30 C 5.875479 8.224542 7.967915 12.730617 9.097343 31 C 4.534389 6.862920 6.616154 11.491488 7.769960 32 H 6.778146 7.957504 7.075124 8.929943 7.175035 33 H 5.731466 7.623099 7.225668 11.307618 8.093144 34 H 2.422940 4.172674 3.157570 7.099723 3.771671 35 H 2.119444 4.264705 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829005 2.741398 2.729876 4.583035 2.163415 38 H 6.866383 5.069096 4.648070 2.675522 3.408054 39 H 6.187483 5.883560 4.634032 2.675960 3.408626 40 H 3.784547 4.035321 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268947 9.752244 6.897215 42 H 7.643354 10.059202 9.629525 13.923768 10.616398 43 H 6.521882 8.787645 8.671979 13.627040 9.876254 44 H 3.379673 5.139486 5.008743 9.885173 6.130640 45 H 2.556774 3.927369 3.540337 8.132690 4.485851 46 H 2.766981 4.796044 4.187498 8.573711 5.083856 47 H 2.690400 4.482070 4.395356 9.435930 5.582071 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036287 9.077192 9.030881 7.922138 6.712023 27 C 8.697891 9.605023 9.358670 8.136327 7.052380 28 C 10.081137 10.988229 10.717048 9.472510 8.413208 29 C 10.846610 11.853382 11.708251 10.518009 9.377269 30 C 10.332297 11.439235 11.457124 10.361436 9.131446 31 C 8.978976 10.109928 10.189649 9.146654 7.884816 32 H 7.951015 8.403077 8.135499 7.371878 6.861224 33 H 9.105948 10.073246 10.138287 9.240064 8.181386 34 H 5.102828 5.998507 5.846030 4.729597 3.535327 35 H 6.804434 8.074368 8.403164 7.546256 6.171279 36 H 2.932171 4.252793 5.275723 5.289055 4.292013 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411329 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247281 9.039782 8.662338 7.388228 6.405609 42 H 11.923666 12.919329 12.745115 11.534162 10.415424 43 H 11.065179 12.224315 12.324942 11.274795 10.012087 44 H 7.095155 8.253887 8.567171 7.790996 6.554627 45 H 5.426229 6.526805 6.825642 6.107233 4.917442 46 H 6.440599 7.428206 7.307460 6.150581 4.920000 47 H 6.779492 7.936317 8.091869 7.127218 5.814844 48 H 7.831908 8.934949 8.934954 7.822169 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626982 5.615443 6.434936 7.196477 7.206206 33 H 3.175245 3.709720 4.123617 4.110879 3.623959 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340681 9.143714 10.514347 11.166408 10.527602 38 H 10.055528 10.629031 12.014608 12.850502 12.390245 39 H 8.144229 8.173373 9.454818 10.592484 10.577921 40 H 5.893120 6.116812 7.454629 8.467361 8.313462 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997352 4.938182 4.996110 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219640 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192215 3.926270 4.231993 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470716 0.000000 33 H 3.117093 4.163235 0.000000 34 H 4.434914 5.042224 4.992240 0.000000 35 H 2.835495 7.123683 4.774902 3.474303 0.000000 36 H 7.861102 8.762328 8.544097 5.215459 5.207897 37 H 9.150540 8.406428 9.278501 5.631187 6.818204 38 H 11.044695 9.158252 10.911239 7.021998 8.942652 39 H 9.440821 7.425715 9.519077 5.018919 8.084030 40 H 7.126584 6.496647 7.598506 2.751774 5.630505 41 H 3.369662 5.280074 4.272402 3.172681 4.523886 42 H 3.390750 7.977537 4.877956 6.933499 6.066762 43 H 2.136516 7.994235 4.119915 6.556854 4.579256 44 H 2.813415 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784970 2.558646 3.023071 46 H 4.246818 7.427319 6.271312 2.645511 3.063039 47 H 4.425965 8.601980 6.839894 3.873591 2.512081 48 H 3.062080 7.887301 5.749816 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312145 0.000000 38 H 4.712153 2.456456 0.000000 39 H 6.302990 4.960223 4.307014 0.000000 40 H 4.764246 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803817 10.085515 7.323672 5.425282 42 H 11.096165 12.249452 13.921835 11.567015 9.485170 43 H 9.734939 11.177538 13.144244 11.543284 9.235495 44 H 6.030365 7.107155 9.061162 8.306117 6.113379 45 H 4.832727 5.528914 7.345089 6.678402 4.606657 46 H 5.806961 6.876193 8.453101 6.377293 4.041503 47 H 5.372180 6.964967 8.864990 7.545912 5.158576 48 H 6.702980 8.111887 9.923966 8.087164 5.702640 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996543 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494496 6.390396 6.054170 4.766650 4.410676 47 H 4.896081 6.869824 5.981176 4.904675 4.824805 48 H 3.557386 5.128039 4.538489 4.413756 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610684315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000002 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000008 0.000000763 0.000000380 2 9 0.000000300 0.000001132 0.000000683 3 9 -0.000000483 0.000000307 -0.000000127 4 8 -0.000000157 -0.000000052 -0.000000152 5 7 0.000000714 -0.000000298 0.000000383 6 7 0.000000736 -0.000000590 0.000000101 7 7 0.000001189 -0.000000541 0.000000420 8 7 -0.000000163 0.000000144 -0.000000117 9 7 -0.000000429 -0.000002063 -0.000001190 10 6 0.000000971 -0.000000771 0.000000139 11 6 0.000000886 -0.000000111 0.000000530 12 6 0.000000558 0.000000246 0.000000397 13 6 0.000000054 0.000000308 0.000000232 14 6 -0.000000241 0.000000633 0.000000190 15 6 -0.000000667 0.000000854 0.000000009 16 6 -0.000000122 0.000000462 0.000000169 17 6 -0.000000102 0.000000276 0.000000079 18 6 -0.000000136 -0.000000010 -0.000000113 19 6 -0.000000269 -0.000001789 -0.000000900 20 6 -0.000000152 -0.000000505 -0.000000322 21 6 -0.000000038 -0.000000552 -0.000000297 22 6 -0.000000127 -0.000001046 -0.000000487 23 6 -0.000000312 -0.000001299 -0.000000767 24 6 -0.000000462 -0.000001125 -0.000000856 25 6 -0.000000432 -0.000000803 -0.000000598 26 6 -0.000000051 0.000000534 0.000000264 27 6 -0.000000193 0.000000313 -0.000000000 28 6 -0.000000308 0.000000551 0.000000015 29 6 -0.000000150 0.000000891 0.000000361 30 6 0.000000094 0.000001085 0.000000540 31 6 0.000000106 0.000000946 0.000000393 32 1 0.000001053 -0.000001177 0.000000073 33 1 0.000000917 0.000000201 0.000000586 34 1 -0.000000175 -0.000000160 -0.000000145 35 1 -0.000000049 0.000000945 0.000000399 36 1 0.000000038 0.000000292 0.000000152 37 1 0.000000163 -0.000000438 -0.000000113 38 1 0.000000043 -0.000001170 -0.000000479 39 1 -0.000000617 -0.000001359 -0.000000961 40 1 -0.000000531 -0.000000608 -0.000000552 41 1 -0.000000343 0.000000012 -0.000000170 42 1 -0.000000179 0.000001024 0.000000376 43 1 0.000000200 0.000001391 0.000000746 44 1 0.000000652 0.000000451 0.000000587 45 1 0.000000554 0.000000104 0.000000331 46 1 -0.000000819 0.000000536 -0.000000221 47 1 -0.000000817 0.000001061 0.000000001 48 1 -0.000000716 0.000001003 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000024 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= -3.68D-11 DEPred=-1.47D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.32256449D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 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 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.487285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979595 6.699424 2 9 0 -1.992927 10.817318 2.790001 3 9 0 2.391716 9.344660 -0.041143 4 8 0 1.083762 8.428162 4.480959 5 7 0 1.110819 11.214833 5.090537 6 7 0 2.125985 10.941469 5.938230 7 7 0 2.680515 12.652100 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199570 11.972103 10 6 0 3.039773 11.828148 5.583323 11 6 0 1.458933 12.232369 4.281678 12 6 0 -0.109651 10.439075 5.114308 13 6 0 -0.053142 9.196324 4.182762 14 6 0 -1.352564 8.344648 4.379814 15 6 0 -1.369936 7.119552 3.456023 16 6 0 -1.475391 7.895773 5.810367 17 6 0 -2.183660 7.277676 8.054403 18 6 0 -0.864066 7.030347 7.772208 19 6 0 2.981162 4.681615 11.262028 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362689 10.063656 22 6 0 0.820003 5.786799 10.912808 23 6 0 2.016300 5.273476 10.389819 24 6 0 2.265874 5.345486 9.012169 25 6 0 1.325433 5.920784 8.171878 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188581 9.284522 1.974889 28 6 0 1.303364 9.709069 0.659850 29 6 0 0.339648 10.492824 0.044273 30 6 0 -0.778889 10.860408 0.785719 31 6 0 -0.891559 10.436089 2.100027 32 1 0 3.997571 11.885201 6.083304 33 1 0 0.800412 12.633042 3.523728 34 1 0 0.898002 7.980129 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733855 7.070055 8.960984 37 1 0 -1.020703 6.776035 10.485695 38 1 0 0.630806 5.739486 11.979771 39 1 0 3.190805 4.948457 8.607672 40 1 0 1.513914 5.969639 7.105314 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462831 10.805714 -0.986426 43 1 0 -1.565313 11.471711 0.356970 44 1 0 -0.941788 11.087786 4.836463 45 1 0 -0.251480 10.115234 6.146729 46 1 0 -0.490354 6.497011 3.635660 47 1 0 -2.265420 6.519785 3.637634 48 1 0 -1.371625 7.427560 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638884 4.246577 4.795844 0.000000 5 N 5.447163 3.883776 5.610025 2.852692 0.000000 6 N 5.939296 5.185768 6.194620 3.086516 1.350509 7 N 7.633142 5.325279 5.678062 4.516454 2.192197 8 N 2.556047 5.270917 7.405865 2.760245 4.385318 9 N 9.349189 12.699401 13.140763 9.010798 10.179474 10 C 7.219434 5.844013 6.182419 4.074443 2.083232 11 C 6.595991 4.017811 5.281641 3.827852 1.345665 12 C 4.088698 3.015327 5.833803 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848551 15 C 3.715524 3.808567 5.597437 2.963712 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268817 17 C 1.714619 6.346603 9.525983 4.976863 5.927841 18 C 2.543212 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582904 12.241451 7.976192 9.179784 20 C 3.982842 7.642768 9.471577 4.748526 6.060816 21 C 4.699232 8.734579 10.828700 6.071179 7.054581 22 C 6.073791 9.959854 11.624014 6.958093 7.965361 23 C 6.764639 10.225718 11.203591 6.762862 8.012616 24 C 6.297183 9.316314 9.898065 5.606438 7.152803 25 C 4.981852 7.997009 8.961785 4.468582 6.129247 26 C 5.268038 2.374853 3.627100 2.359879 3.018029 27 C 6.424981 3.624343 2.348518 2.650420 3.665981 28 C 7.595436 4.078148 1.344878 4.036066 4.683523 29 C 7.844188 3.617350 2.352990 4.949820 5.155655 30 C 6.931970 2.343692 3.610253 4.800009 4.714666 31 C 5.611596 1.354404 4.068872 3.688157 3.682270 32 H 8.007346 6.918979 6.822167 4.796760 3.125431 33 H 6.776550 3.411443 5.104313 4.321758 2.136015 34 H 4.098937 4.781198 5.739751 0.978006 3.250546 35 H 2.845901 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257546 10.605828 6.040635 6.851354 37 H 4.423416 8.746478 11.360315 6.573823 7.304385 38 H 6.770045 10.822210 12.672824 7.979118 8.813137 39 H 7.122443 9.754994 9.734842 5.794630 7.480913 40 H 4.926433 7.376981 7.951928 3.621685 5.633283 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877648 4.504696 2.597853 5.994215 6.125092 43 H 7.374421 2.555528 4.510091 5.769582 5.443741 44 H 4.150524 2.316473 6.159690 3.361969 2.072170 45 H 3.497468 3.846190 6.772742 2.721006 2.044631 46 H 4.208445 4.651657 5.471226 2.630915 5.190208 47 H 3.463481 4.388795 6.572841 3.945899 5.962666 48 H 4.611359 3.467374 4.882060 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446437 0.000000 9 N 9.195194 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357493 2.087278 12 C 2.435019 3.603345 3.376478 10.049085 3.473956 13 C 3.297847 4.422836 2.970391 10.011486 4.295834 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743681 6.945890 3.172149 10.364907 6.792777 16 C 4.718318 6.437763 1.305080 8.894082 5.991813 17 C 6.039421 8.044850 2.306741 7.760519 7.355086 18 C 5.253642 7.379259 1.378673 6.862442 6.561255 19 C 8.261957 10.414767 6.486625 1.163221 9.128202 20 C 5.644370 7.883930 2.462906 5.393102 6.870758 21 C 6.556426 8.807995 3.732666 4.832395 7.737541 22 C 7.281665 9.533456 4.877861 3.510317 8.356356 23 C 7.207969 9.424022 5.089848 2.592209 8.192291 24 C 6.386211 8.563564 4.252125 3.510804 7.374335 25 C 5.553137 7.755993 2.871229 4.833460 6.673569 26 C 4.022945 4.382450 4.426894 11.345023 4.658962 27 C 4.396848 4.502871 5.181689 11.508514 4.787248 28 C 5.482410 5.080281 6.531169 12.821386 5.634377 29 C 6.175031 5.529951 7.207921 13.914755 6.305144 30 C 5.915508 5.427859 6.690447 13.789891 6.207713 31 C 4.908441 4.873109 5.365947 12.571719 5.433834 32 H 2.101074 2.151185 6.371512 9.685058 1.081949 33 H 3.232396 2.149346 6.170075 12.300214 3.147146 34 H 3.262995 5.058658 1.906681 8.162998 4.411177 35 H 5.086795 6.131015 3.322073 10.947747 6.144430 36 H 6.909626 8.932978 3.350806 7.717455 8.208704 37 H 6.923288 9.125796 4.073570 5.635903 8.126780 38 H 8.111498 10.342259 5.835940 3.493278 9.153659 39 H 6.646500 8.714849 4.891957 3.494492 7.516625 40 H 5.143521 7.243531 2.525532 5.647320 6.242342 41 H 4.188423 4.577607 4.923454 10.698692 4.595735 42 H 7.122877 6.256767 8.280926 14.915691 7.130751 43 H 6.712474 6.093361 7.452642 14.704486 6.974857 44 H 3.262902 3.954968 4.085787 10.978679 4.118102 45 H 2.525564 4.187328 2.767143 9.223501 3.752845 46 H 5.648032 6.985947 2.990068 9.638153 6.684026 47 H 6.642926 7.932706 3.470420 10.546514 7.753031 48 H 6.086539 6.954890 4.179177 11.326860 6.993613 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393188 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901280 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214632 4.789584 4.817667 3.915578 4.672499 18 C 6.681404 4.387824 4.270032 3.670743 4.346645 19 C 10.395016 8.971953 8.927800 8.919858 9.263332 20 C 7.400795 5.369043 5.282673 4.933505 5.478245 21 C 8.387364 6.411939 6.528223 6.146272 6.769014 22 C 9.269600 7.492031 7.594785 7.344566 7.885158 23 C 9.276111 7.683365 7.628819 7.543309 7.934238 24 C 8.393918 6.839670 6.597724 6.598999 6.872932 25 C 7.415360 5.641201 5.342534 5.237034 5.562495 26 C 3.319379 2.518484 1.525002 2.538029 2.997900 27 C 3.752888 3.588085 2.534632 3.622768 3.664268 28 C 4.416886 4.729875 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371711 4.400237 3.851725 4.424440 4.633990 31 C 3.675736 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220191 6.637871 7.643569 33 H 1.081054 2.858610 3.601931 4.874270 5.925670 34 H 4.415386 2.666158 1.923663 2.470062 3.065417 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131719 5.747491 5.876958 4.951734 5.671624 37 H 8.626123 6.565034 6.820625 6.312880 7.046719 38 H 10.104650 8.352784 8.556334 8.275263 8.863512 39 H 8.646906 7.296814 6.938833 7.074681 7.214812 40 H 6.870060 5.155184 4.626929 4.613644 4.791264 41 H 4.048358 3.828854 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012783 5.081097 4.701141 5.099711 5.346362 44 H 2.716858 1.091089 2.189668 2.811062 4.223246 45 H 3.299422 1.091275 2.177361 2.733011 4.179110 46 H 6.091911 4.227434 2.788685 2.170468 1.092470 47 H 6.849760 4.710492 3.514996 2.171235 1.092975 48 H 5.883052 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944596 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730614 9.097341 31 C 4.534390 6.862922 6.616153 11.491485 7.769959 32 H 6.778152 7.957521 7.075134 8.929946 7.175043 33 H 5.731467 7.623099 7.225667 11.307615 8.093142 34 H 2.422941 4.172675 3.157570 7.099720 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607637 2.940758 37 H 4.829000 2.741403 2.729875 4.583036 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883557 4.634032 2.675960 3.408626 40 H 3.784550 4.035317 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671978 13.627037 9.876252 44 H 3.379670 5.139487 5.008738 9.885164 6.130633 45 H 2.556776 3.927375 3.540335 8.132680 4.485845 46 H 2.766980 4.796041 4.187498 8.573715 5.083858 47 H 2.690400 4.482067 4.395358 9.435936 5.582075 48 H 3.436364 5.706829 5.403155 10.241451 6.526130 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036278 9.077184 9.030879 7.922142 6.712028 27 C 8.697882 9.605015 9.358668 8.136331 7.052385 28 C 10.081129 10.988221 10.717046 9.472514 8.413213 29 C 10.846602 11.853374 11.708248 10.518013 9.377274 30 C 10.332288 11.439227 11.457122 10.361440 9.131451 31 C 8.978967 10.109919 10.189646 9.146657 7.884821 32 H 7.951007 8.403069 8.135503 7.371899 6.861248 33 H 9.105929 10.073229 10.138284 9.240078 8.181402 34 H 5.102819 5.998500 5.846028 4.729600 3.535333 35 H 6.804430 8.074365 8.403163 7.546258 6.171281 36 H 2.932176 4.252796 5.275721 5.289050 4.292007 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247272 9.039775 8.662335 7.388232 6.405614 42 H 11.923658 12.919322 12.745112 11.534165 10.415429 43 H 11.065170 12.224307 12.324939 11.274799 10.012091 44 H 7.095135 8.253869 8.567161 7.790997 6.554631 45 H 5.426210 6.526786 6.825633 6.107235 4.917447 46 H 6.440604 7.428212 7.307464 6.150582 4.919999 47 H 6.779501 7.936326 8.091874 7.127218 5.814843 48 H 7.831910 8.934952 8.934956 7.822171 6.539957 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626971 5.615428 6.434917 7.196458 7.206190 33 H 3.175257 3.709739 4.123636 4.110893 3.623964 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033419 9.220825 37 H 8.340666 9.143700 10.514333 11.166394 10.527588 38 H 10.055516 10.629020 12.014597 12.850490 12.390233 39 H 8.144237 8.173382 9.454827 10.592493 10.577930 40 H 5.893133 6.116825 7.454641 8.467372 8.313474 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060390 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324181 3.653381 4.731826 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192214 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470705 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434914 5.042225 4.992250 0.000000 35 H 2.835496 7.123682 4.774900 3.474304 0.000000 36 H 7.861105 8.762349 8.544098 5.215460 5.207899 37 H 9.150525 8.406408 9.278468 5.631174 6.818197 38 H 11.044683 9.158233 10.911212 7.021988 8.942647 39 H 9.440830 7.425748 9.519103 5.018928 8.084034 40 H 7.126597 6.496686 7.598538 2.751791 5.630511 41 H 3.369662 5.280060 4.272424 3.172680 4.523886 42 H 3.390750 7.977516 4.877969 6.933499 6.066762 43 H 2.136516 7.994220 4.119915 6.556854 4.579256 44 H 2.813417 5.156331 2.673265 3.645019 2.556162 45 H 4.109556 4.603394 3.784966 2.558644 3.023075 46 H 4.246819 7.427316 6.271322 2.645511 3.063039 47 H 4.425965 8.601979 6.839898 3.873592 2.512081 48 H 3.062080 7.887294 5.749823 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312159 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302984 4.960223 4.307014 0.000000 40 H 4.764238 4.301340 4.959151 2.472217 0.000000 41 H 8.207644 8.803803 10.085504 7.323681 5.425295 42 H 11.096167 12.249438 13.921823 11.567024 9.485181 43 H 9.734943 11.177523 13.144232 11.543292 9.235506 44 H 6.030368 7.107126 9.061138 8.306125 6.113394 45 H 4.832735 5.528885 7.345065 6.678410 4.606675 46 H 5.806957 6.876198 8.453108 6.377293 4.041498 47 H 5.372176 6.964978 8.865001 7.545909 5.158569 48 H 6.702978 8.111889 9.923970 8.087165 5.702639 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766648 4.410676 47 H 4.896080 6.869823 5.981176 4.904674 4.824807 48 H 3.557384 5.128039 4.538489 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610535153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000023 -0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 309. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 309. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1398 613. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000766 0.000000337 2 9 0.000000339 0.000001113 0.000000686 3 9 -0.000000474 0.000000316 -0.000000143 4 8 -0.000000184 -0.000000071 -0.000000034 5 7 0.000000731 -0.000000083 0.000000271 6 7 0.000000814 -0.000000636 0.000000231 7 7 0.000001001 -0.000000598 0.000000392 8 7 -0.000000157 0.000000021 -0.000000035 9 7 -0.000000425 -0.000002072 -0.000001180 10 6 0.000001007 -0.000000767 0.000000193 11 6 0.000000953 -0.000000076 0.000000404 12 6 0.000000475 0.000000155 0.000000394 13 6 0.000000009 0.000000295 0.000000094 14 6 -0.000000141 0.000000745 0.000000181 15 6 -0.000000676 0.000000813 -0.000000026 16 6 -0.000000245 0.000000482 0.000000074 17 6 0.000000029 0.000000270 0.000000130 18 6 -0.000000149 -0.000000042 -0.000000015 19 6 -0.000000222 -0.000001812 -0.000000862 20 6 -0.000000218 -0.000000457 -0.000000311 21 6 0.000000002 -0.000000639 -0.000000342 22 6 -0.000000218 -0.000000982 -0.000000499 23 6 -0.000000351 -0.000001278 -0.000000813 24 6 -0.000000426 -0.000001158 -0.000000865 25 6 -0.000000466 -0.000000703 -0.000000554 26 6 0.000000003 0.000000538 0.000000144 27 6 -0.000000309 0.000000357 0.000000058 28 6 -0.000000246 0.000000468 0.000000124 29 6 -0.000000116 0.000000900 0.000000278 30 6 0.000000014 0.000001119 0.000000552 31 6 0.000000157 0.000000851 0.000000572 32 1 0.000001055 -0.000001174 0.000000090 33 1 0.000000966 0.000000165 0.000000645 34 1 -0.000000165 -0.000000114 -0.000000214 35 1 -0.000000031 0.000000948 0.000000411 36 1 0.000000033 0.000000329 0.000000156 37 1 0.000000157 -0.000000448 -0.000000109 38 1 0.000000053 -0.000001181 -0.000000491 39 1 -0.000000606 -0.000001361 -0.000000965 40 1 -0.000000509 -0.000000617 -0.000000585 41 1 -0.000000369 0.000000050 -0.000000209 42 1 -0.000000180 0.000001041 0.000000338 43 1 0.000000178 0.000001410 0.000000723 44 1 0.000000681 0.000000479 0.000000586 45 1 0.000000547 0.000000040 0.000000356 46 1 -0.000000835 0.000000542 -0.000000228 47 1 -0.000000824 0.000001060 0.000000010 48 1 -0.000000718 0.000000994 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000616 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 0.000000027 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= 6.28D-11 DEPred=-4.49D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.18258637D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01328 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.267625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979607 6.699428 2 9 0 -1.992928 10.817315 2.789999 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083764 8.428166 4.480961 5 7 0 1.110818 11.214838 5.090535 6 7 0 2.125981 10.941478 5.938233 7 7 0 2.680516 12.652102 4.565135 8 7 0 -0.489387 7.380089 6.492352 9 7 0 3.766339 4.199554 11.972100 10 6 0 3.039770 11.828156 5.583325 11 6 0 1.458935 12.232369 4.281672 12 6 0 -0.109652 10.439079 5.114306 13 6 0 -0.053141 9.196326 4.182762 14 6 0 -1.352562 8.344649 4.379816 15 6 0 -1.369933 7.119551 3.456027 16 6 0 -1.475389 7.895777 5.810369 17 6 0 -2.183657 7.277686 8.054407 18 6 0 -0.864064 7.030351 7.772211 19 6 0 2.981159 4.681603 11.262026 20 6 0 0.123594 6.433525 8.681913 21 6 0 -0.110615 6.362680 10.063656 22 6 0 0.819999 5.786785 10.912807 23 6 0 2.016298 5.273469 10.389818 24 6 0 2.265876 5.345488 9.012169 25 6 0 1.325436 5.920791 8.171879 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284521 1.974888 28 6 0 1.303363 9.709066 0.659848 29 6 0 0.339645 10.492818 0.044270 30 6 0 -0.778891 10.860402 0.785716 31 6 0 -0.891560 10.436086 2.100025 32 1 0 3.997566 11.885212 6.083310 33 1 0 0.800417 12.633038 3.523717 34 1 0 0.898004 7.980133 5.330228 35 1 0 -2.210838 8.979669 4.144135 36 1 0 -2.733851 7.070069 8.960989 37 1 0 -1.020708 6.776020 10.485695 38 1 0 0.630799 5.739465 11.979769 39 1 0 3.190809 4.948463 8.607672 40 1 0 1.513920 5.969652 7.105316 41 1 0 1.961099 8.671642 2.422041 42 1 0 0.462827 10.805707 -0.986430 43 1 0 -1.565317 11.471703 0.356967 44 1 0 -0.941788 11.087789 4.836458 45 1 0 -0.251482 10.115240 6.146727 46 1 0 -0.490351 6.497012 3.635665 47 1 0 -2.265417 6.519785 3.637639 48 1 0 -1.371622 7.427557 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447157 3.883777 5.610027 2.852692 0.000000 6 N 5.939288 5.185769 6.194628 3.086518 1.350509 7 N 7.633136 5.325281 5.678064 4.516452 2.192197 8 N 2.556046 5.270918 7.405866 2.760247 4.385321 9 N 9.349190 12.699405 13.140766 9.010801 10.179486 10 C 7.219427 5.844015 6.182426 4.074444 2.083232 11 C 6.595987 4.017813 5.281638 3.827849 1.345665 12 C 4.088693 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715527 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346601 9.525983 4.976862 5.927839 18 C 2.543212 6.359077 8.775229 4.071885 5.348035 19 C 8.188817 11.582908 12.241454 7.976195 9.179795 20 C 3.982842 7.642769 9.471578 4.748528 6.060821 21 C 4.699232 8.734584 10.828705 6.071183 7.054592 22 C 6.073791 9.959859 11.624019 6.958097 7.965374 23 C 6.764639 10.225721 11.203593 6.762864 8.012626 24 C 6.297183 9.316314 9.898064 5.606438 7.152807 25 C 4.981853 7.997007 8.961784 4.468581 6.129248 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036067 4.683525 29 C 7.844186 3.617350 2.352990 4.949821 5.155657 30 C 6.931968 2.343692 3.610253 4.800010 4.714668 31 C 5.611593 1.354404 4.068872 3.688158 3.682271 32 H 8.007338 6.918982 6.822178 4.796763 3.125431 33 H 6.776548 3.411446 5.104303 4.321753 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250547 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257544 10.605828 6.040635 6.851351 37 H 4.423415 8.746486 11.360321 6.573829 7.304400 38 H 6.770045 10.822217 12.672829 7.979124 8.813154 39 H 7.122444 9.754992 9.734840 5.794628 7.480914 40 H 4.926433 7.376976 7.951923 3.621680 5.633277 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125094 43 H 7.374418 2.555528 4.510091 5.769582 5.443743 44 H 4.150520 2.316472 6.159688 3.361969 2.072170 45 H 3.497461 3.846188 6.772742 2.721006 2.044631 46 H 4.208447 4.651657 5.471227 2.630916 5.190209 47 H 3.463485 4.388794 6.572841 3.945900 5.962666 48 H 4.611362 3.467374 4.882060 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446439 0.000000 9 N 9.195208 11.291046 7.632473 0.000000 10 C 1.321805 1.358184 5.750354 9.976969 0.000000 11 C 2.203530 1.322417 5.676943 11.357505 2.087278 12 C 2.435019 3.603345 3.376482 10.049096 3.473956 13 C 3.297849 4.422836 2.970393 10.011491 4.295836 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743683 6.945890 3.172146 10.364902 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991812 17 C 6.039416 8.044846 2.306741 7.760520 7.355081 18 C 5.253643 7.379260 1.378673 6.862443 6.561255 19 C 8.261969 10.414778 6.486626 1.163221 9.128214 20 C 5.644375 7.883934 2.462906 5.393103 6.870762 21 C 6.556437 8.808007 3.732667 4.832395 7.737552 22 C 7.281678 9.533470 4.877862 3.510317 8.356370 23 C 7.207980 9.424031 5.089848 2.592210 8.192301 24 C 6.386216 8.563566 4.252124 3.510804 7.374338 25 C 5.553139 7.755992 2.871227 4.833461 6.673569 26 C 4.022950 4.382451 4.426896 11.345028 4.658966 27 C 4.396855 4.502871 5.181691 11.508518 4.787254 28 C 5.482417 5.080283 6.531170 12.821389 5.634384 29 C 6.175038 5.529955 7.207921 13.914759 6.305151 30 C 5.915513 5.427863 6.690447 13.789895 6.207719 31 C 4.908444 4.873112 5.365948 12.571724 5.433838 32 H 2.101074 2.151185 6.371514 9.685074 1.081949 33 H 3.232397 2.149346 6.170078 12.300225 3.147146 34 H 3.262999 5.058657 1.906682 8.163001 4.411179 35 H 5.086795 6.131015 3.322074 10.947748 6.144430 36 H 6.909619 8.932973 3.350806 7.717455 8.208697 37 H 6.923301 9.125812 4.073573 5.635903 8.126794 38 H 8.111514 10.342277 5.835942 3.493279 9.153676 39 H 6.646502 8.714847 4.891955 3.494492 7.516625 40 H 5.143516 7.243522 2.525529 5.647320 6.242334 41 H 4.188430 4.577606 4.923455 10.698695 4.595740 42 H 7.122884 6.256772 8.280927 14.915695 7.130759 43 H 6.712478 6.093366 7.452643 14.704490 6.974862 44 H 3.262901 3.954969 4.085792 10.978690 4.118101 45 H 2.525563 4.187328 2.767147 9.223513 3.752844 46 H 5.648035 6.985947 2.990064 9.638147 6.684028 47 H 6.642927 7.932706 3.470417 10.546506 7.753032 48 H 6.086543 6.954891 4.179175 11.326855 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681406 4.387827 4.270034 3.670743 4.346643 19 C 10.395027 8.971963 8.927804 8.919859 9.263327 20 C 7.400800 5.369049 5.282675 4.933505 5.478242 21 C 8.387376 6.411950 6.528229 6.146274 6.769011 22 C 9.269614 7.492043 7.594791 7.344568 7.885154 23 C 9.276120 7.683374 7.628823 7.543309 7.934233 24 C 8.393920 6.839674 6.597725 6.598997 6.872927 25 C 7.415360 5.641202 5.342534 5.237033 5.562491 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424439 4.633989 31 C 3.675737 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643572 33 H 1.081054 2.858610 3.601928 4.874269 5.925668 34 H 4.415385 2.666159 1.923663 2.470061 3.065415 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131716 5.747489 5.876958 4.951734 5.671625 37 H 8.626139 6.565048 6.820633 6.312883 7.046717 38 H 10.104668 8.352798 8.556342 8.275265 8.863507 39 H 8.646904 7.296815 6.938832 7.074678 7.214807 40 H 6.870052 5.155180 4.626924 4.613641 4.791262 41 H 4.048354 3.828855 2.726278 3.862661 3.817576 42 H 5.548017 6.138495 5.438463 6.176490 6.056581 43 H 5.012786 5.081097 4.701141 5.099710 5.346361 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177361 2.733010 4.179109 46 H 6.091910 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428989 2.800894 24 C 5.545499 4.944597 3.764676 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756036 10.290129 6.762856 27 C 4.871987 7.236016 6.550083 10.519084 7.365226 28 C 6.126773 8.529386 7.903098 11.853125 8.744973 29 C 6.579276 8.992576 8.553284 12.906815 9.546382 30 C 5.875479 8.224542 7.967914 12.730618 9.097343 31 C 4.534389 6.862921 6.616153 11.491489 7.769960 32 H 6.778150 7.957515 7.075133 8.929959 7.175046 33 H 5.731467 7.623100 7.225670 11.307625 8.093147 34 H 2.422941 4.172675 3.157570 7.099723 3.771670 35 H 2.119445 4.264706 4.333195 9.802785 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829003 2.741401 2.729875 4.583036 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784548 4.035319 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059202 9.629525 13.923768 10.616398 43 H 6.521881 8.787646 8.671979 13.627041 9.876253 44 H 3.379671 5.139487 5.008742 9.885174 6.130639 45 H 2.556776 3.927373 3.540338 8.132691 4.485852 46 H 2.766980 4.796041 4.187496 8.573708 5.083854 47 H 2.690400 4.482068 4.395356 9.435929 5.582070 48 H 3.436364 5.706829 5.403153 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036283 9.077189 9.030882 7.922142 6.712027 27 C 8.697887 9.605020 9.358671 8.136331 7.052384 28 C 10.081133 10.988226 10.717049 9.472514 8.413212 29 C 10.846606 11.853379 11.708251 10.518012 9.377273 30 C 10.332293 11.439232 11.457124 10.361439 9.131449 31 C 8.978972 10.109925 10.189649 9.146657 7.884820 32 H 7.951017 8.403082 8.135514 7.371903 6.861248 33 H 9.105942 10.073243 10.138293 9.240079 8.181401 34 H 5.102824 5.998504 5.846030 4.729601 3.535332 35 H 6.804433 8.074368 8.403164 7.546258 6.171280 36 H 2.932174 4.252795 5.275722 5.289052 4.292010 37 H 1.085006 2.132889 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247277 9.039779 8.662338 7.388232 6.405614 42 H 11.923663 12.919326 12.745115 11.534165 10.415428 43 H 11.065175 12.224312 12.324942 11.274799 10.012090 44 H 7.095147 8.253882 8.567171 7.791001 6.554633 45 H 5.426222 6.526799 6.825643 6.107240 4.917450 46 H 6.440598 7.428205 7.307457 6.150576 4.919995 47 H 6.779495 7.936319 8.091867 7.127213 5.814839 48 H 7.831907 8.934948 8.934952 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175252 3.709731 4.123628 4.110887 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340673 9.143707 10.514340 11.166401 10.527595 38 H 10.055523 10.629026 12.014603 12.850497 12.390240 39 H 8.144235 8.173380 9.454824 10.592491 10.577927 40 H 5.893128 6.116821 7.454637 8.467368 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996111 4.060388 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324182 3.653383 4.731828 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666388 3.192214 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434913 5.042228 4.992247 0.000000 35 H 2.835495 7.123683 4.774900 3.474304 0.000000 36 H 7.861103 8.762341 8.544098 5.215459 5.207898 37 H 9.150532 8.406421 9.278486 5.631180 6.818201 38 H 11.044690 9.158251 10.911230 7.021993 8.942650 39 H 9.440827 7.425749 9.519100 5.018926 8.084032 40 H 7.126592 6.496680 7.598529 2.751786 5.630508 41 H 3.369662 5.280068 4.272415 3.172681 4.523886 42 H 3.390750 7.977527 4.877963 6.933499 6.066761 43 H 2.136516 7.994227 4.119915 6.556854 4.579255 44 H 2.813416 5.156330 2.673268 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427319 6.271318 2.645510 3.063039 47 H 4.425964 8.601981 6.839896 3.873591 2.512080 48 H 3.062080 7.887298 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312153 0.000000 38 H 4.712156 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803810 10.085510 7.323679 5.425291 42 H 11.096166 12.249445 13.921830 11.567021 9.485177 43 H 9.734940 11.177530 13.144239 11.543290 9.235501 44 H 6.030367 7.107142 9.061154 8.306127 6.113391 45 H 4.832732 5.528901 7.345081 6.678413 4.606673 46 H 5.806958 6.876193 8.453101 6.377287 4.041495 47 H 5.372178 6.964972 8.864993 7.545905 5.158567 48 H 6.702979 8.111887 9.923966 8.087160 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494497 6.390397 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981175 4.904674 4.824806 48 H 3.557385 5.128038 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608458274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2615 2524. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000748 0.000000347 2 9 0.000000293 0.000001131 0.000000685 3 9 -0.000000496 0.000000312 -0.000000115 4 8 -0.000000128 -0.000000044 -0.000000167 5 7 0.000000725 -0.000000214 0.000000376 6 7 0.000000742 -0.000000598 0.000000122 7 7 0.000001128 -0.000000495 0.000000373 8 7 -0.000000201 0.000000085 -0.000000094 9 7 -0.000000390 -0.000002084 -0.000001153 10 6 0.000000966 -0.000000818 0.000000188 11 6 0.000000920 -0.000000159 0.000000514 12 6 0.000000540 0.000000209 0.000000366 13 6 0.000000029 0.000000335 0.000000233 14 6 -0.000000218 0.000000648 0.000000198 15 6 -0.000000668 0.000000827 0.000000008 16 6 -0.000000104 0.000000442 0.000000181 17 6 -0.000000045 0.000000314 0.000000103 18 6 -0.000000114 -0.000000016 -0.000000149 19 6 -0.000000464 -0.000001674 -0.000001074 20 6 -0.000000167 -0.000000478 -0.000000345 21 6 -0.000000032 -0.000000637 -0.000000281 22 6 0.000000018 -0.000001083 -0.000000517 23 6 -0.000000282 -0.000001313 -0.000000747 24 6 -0.000000488 -0.000001158 -0.000000716 25 6 -0.000000370 -0.000000762 -0.000000545 26 6 -0.000000055 0.000000521 0.000000295 27 6 -0.000000157 0.000000299 -0.000000034 28 6 -0.000000315 0.000000561 0.000000001 29 6 -0.000000150 0.000000888 0.000000381 30 6 0.000000124 0.000001078 0.000000508 31 6 0.000000065 0.000000980 0.000000382 32 1 0.000001071 -0.000001172 0.000000070 33 1 0.000000926 0.000000198 0.000000609 34 1 -0.000000176 -0.000000164 -0.000000135 35 1 -0.000000049 0.000000963 0.000000409 36 1 0.000000030 0.000000310 0.000000168 37 1 0.000000145 -0.000000418 -0.000000106 38 1 0.000000045 -0.000001150 -0.000000508 39 1 -0.000000653 -0.000001354 -0.000000962 40 1 -0.000000540 -0.000000626 -0.000000573 41 1 -0.000000339 0.000000008 -0.000000167 42 1 -0.000000180 0.000001022 0.000000388 43 1 0.000000205 0.000001386 0.000000752 44 1 0.000000649 0.000000471 0.000000595 45 1 0.000000557 0.000000064 0.000000329 46 1 -0.000000824 0.000000543 -0.000000226 47 1 -0.000000821 0.000001062 0.000000007 48 1 -0.000000719 0.000001012 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000026 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= -6.23D-11 DEPred=-1.27D-12 R= 4.91D+01 Trust test= 4.91D+01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.00430887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 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-0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.228810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979596 6.699423 2 9 0 -1.992927 10.817316 2.790001 3 9 0 2.391720 9.344665 -0.041141 4 8 0 1.083763 8.428162 4.480960 5 7 0 1.110815 11.214835 5.090538 6 7 0 2.125985 10.941469 5.938227 7 7 0 2.680506 12.652109 4.565141 8 7 0 -0.489388 7.380084 6.492348 9 7 0 3.766341 4.199565 11.972103 10 6 0 3.039769 11.828153 5.583321 11 6 0 1.458924 12.232375 4.281683 12 6 0 -0.109653 10.439073 5.114309 13 6 0 -0.053141 9.196323 4.182762 14 6 0 -1.352563 8.344645 4.379813 15 6 0 -1.369932 7.119549 3.456021 16 6 0 -1.475390 7.895770 5.810365 17 6 0 -2.183659 7.277678 8.054403 18 6 0 -0.864066 7.030346 7.772207 19 6 0 2.981160 4.681611 11.262028 20 6 0 0.123593 6.433524 8.681911 21 6 0 -0.110604 6.362704 10.063657 22 6 0 0.820010 5.786813 10.912810 23 6 0 2.016299 5.273473 10.389819 24 6 0 2.265866 5.345467 9.012166 25 6 0 1.325425 5.920767 8.171875 26 6 0 0.072055 9.645870 2.730914 27 6 0 1.188583 9.284523 1.974890 28 6 0 1.303367 9.709072 0.659851 29 6 0 0.339650 10.492826 0.044274 30 6 0 -0.778888 10.860408 0.785719 31 6 0 -0.891558 10.436088 2.100027 32 1 0 3.997568 11.885207 6.083300 33 1 0 0.800400 12.633049 3.523736 34 1 0 0.898003 7.980128 5.330226 35 1 0 -2.210838 8.979666 4.144132 36 1 0 -2.733853 7.070058 8.960984 37 1 0 -1.020689 6.776064 10.485697 38 1 0 0.630820 5.739513 11.979774 39 1 0 3.190790 4.948425 8.607668 40 1 0 1.513900 5.969610 7.105309 41 1 0 1.961100 8.671643 2.422043 42 1 0 0.462834 10.805717 -0.986425 43 1 0 -1.565312 11.471710 0.356971 44 1 0 -0.941791 11.087782 4.836464 45 1 0 -0.251480 10.115231 6.146730 46 1 0 -0.490350 6.497009 3.635660 47 1 0 -2.265416 6.519782 3.637631 48 1 0 -1.371620 7.427557 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638884 4.246577 4.795844 0.000000 5 N 5.447159 3.883774 5.610025 2.852694 0.000000 6 N 5.939295 5.185766 6.194614 3.086514 1.350509 7 N 7.633138 5.325275 5.678064 4.516459 2.192197 8 N 2.556047 5.270917 7.405865 2.760246 4.385320 9 N 9.349189 12.699401 13.140763 9.010798 10.179478 10 C 7.219432 5.844010 6.182415 4.074445 2.083232 11 C 6.595986 4.017808 5.281645 3.827858 1.345665 12 C 4.088694 3.015327 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848551 15 C 3.715527 3.808567 5.597438 2.963712 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268817 17 C 1.714619 6.346601 9.525983 4.976862 5.927838 18 C 2.543212 6.359076 8.775228 4.071884 5.348032 19 C 8.188817 11.582904 12.241452 7.976192 9.179787 20 C 3.982842 7.642767 9.471577 4.748526 6.060816 21 C 4.699232 8.734574 10.828696 6.071173 7.054570 22 C 6.073791 9.959849 11.624010 6.958088 7.965352 23 C 6.764639 10.225718 11.203591 6.762862 8.012618 24 C 6.297182 9.316318 9.898070 5.606443 7.152817 25 C 4.981851 7.997013 8.961791 4.468589 6.129261 26 C 5.268037 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650420 3.665980 28 C 7.595436 4.078148 1.344878 4.036066 4.683522 29 C 7.844187 3.617350 2.352990 4.949820 5.155654 30 C 6.931969 2.343692 3.610253 4.800009 4.714664 31 C 5.611594 1.354404 4.068872 3.688157 3.682268 32 H 8.007345 6.918977 6.822161 4.796761 3.125431 33 H 6.776543 3.411440 5.104323 4.321765 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250549 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257544 10.605828 6.040634 6.851350 37 H 4.423416 8.746468 11.360306 6.573813 7.304364 38 H 6.770046 10.822202 12.672817 7.979111 8.813122 39 H 7.122442 9.755001 9.734852 5.794640 7.480935 40 H 4.926431 7.376990 7.951938 3.621700 5.633309 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877647 4.504696 2.597852 5.994215 6.125090 43 H 7.374419 2.555528 4.510091 5.769581 5.443739 44 H 4.150517 2.316473 6.159690 3.361969 2.072170 45 H 3.497464 3.846191 6.772741 2.721005 2.044632 46 H 4.208447 4.651658 5.471228 2.630915 5.190210 47 H 3.463485 4.388795 6.572842 3.945899 5.962667 48 H 4.611362 3.467375 4.882060 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446440 0.000000 9 N 9.195200 11.291041 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976963 0.000000 11 C 2.203530 1.322417 5.676943 11.357498 2.087278 12 C 2.435019 3.603345 3.376478 10.049086 3.473956 13 C 3.297845 4.422838 2.970391 10.011486 4.295834 14 C 4.612206 5.903747 2.477550 10.051255 5.733745 15 C 5.743680 6.945892 3.172148 10.364905 6.792777 16 C 4.718319 6.437764 1.305080 8.894082 5.991815 17 C 6.039420 8.044846 2.306741 7.760519 7.355084 18 C 5.253643 7.379260 1.378673 6.862442 6.561257 19 C 8.261962 10.414774 6.486625 1.163221 9.128210 20 C 5.644373 7.883932 2.462906 5.393102 6.870761 21 C 6.556416 8.807984 3.732665 4.832395 7.737531 22 C 7.281657 9.533448 4.877860 3.510317 8.356349 23 C 7.207973 9.424028 5.089848 2.592210 8.192297 24 C 6.386228 8.563584 4.252126 3.510804 7.374356 25 C 5.553155 7.756013 2.871230 4.833460 6.673589 26 C 4.022942 4.382451 4.426894 11.345024 4.658960 27 C 4.396844 4.502873 5.181690 11.508514 4.787245 28 C 5.482404 5.080283 6.531170 12.821386 5.634373 29 C 6.175026 5.529950 7.207921 13.914756 6.305139 30 C 5.915504 5.427856 6.690447 13.789891 6.207709 31 C 4.908437 4.873108 5.365947 12.571720 5.433831 32 H 2.101074 2.151185 6.371517 9.685069 1.081949 33 H 3.232397 2.149346 6.170077 12.300218 3.147146 34 H 3.262997 5.058663 1.906682 8.162998 4.411181 35 H 5.086795 6.131014 3.322073 10.947747 6.144430 36 H 6.909624 8.932973 3.350806 7.717453 8.208702 37 H 6.923268 9.125772 4.073568 5.635903 8.126758 38 H 8.111483 10.342242 5.835939 3.493278 9.153643 39 H 6.646526 8.714882 4.891958 3.494491 7.516658 40 H 5.143551 7.243564 2.525534 5.647320 6.242376 41 H 4.188419 4.577611 4.923454 10.698692 4.595733 42 H 7.122872 6.256766 8.280926 14.915691 7.130746 43 H 6.712470 6.093358 7.452642 14.704486 6.974852 44 H 3.262903 3.954967 4.085786 10.978679 4.118102 45 H 2.525566 4.187328 2.767143 9.223501 3.752846 46 H 5.648031 6.985951 2.990066 9.638151 6.684027 47 H 6.642926 7.932708 3.470419 10.546512 7.753032 48 H 6.086537 6.954892 4.179176 11.326859 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214628 4.789580 4.817666 3.915578 4.672501 18 C 6.681403 4.387822 4.270031 3.670743 4.346645 19 C 10.395021 8.971953 8.927800 8.919858 9.263330 20 C 7.400796 5.369041 5.282672 4.933505 5.478245 21 C 8.387352 6.411929 6.528217 6.146270 6.769016 22 C 9.269591 7.492023 7.594781 7.344565 7.885159 23 C 9.276115 7.683365 7.628819 7.543308 7.934236 24 C 8.393934 6.839678 6.597729 6.599000 6.872928 25 C 7.415377 5.641210 5.342540 5.237036 5.562491 26 C 3.319382 2.518484 1.525002 2.538029 2.997901 27 C 3.752893 3.588085 2.534632 3.622768 3.664269 28 C 4.416890 4.729875 3.809715 4.770087 4.655182 29 C 4.715340 5.090188 4.354571 5.125930 5.093298 30 C 4.371711 4.400237 3.851725 4.424440 4.633991 31 C 3.675736 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460887 5.220191 6.637872 7.643569 33 H 1.081054 2.858610 3.601935 4.874271 5.925674 34 H 4.415391 2.666159 1.923663 2.470062 3.065416 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131713 5.747486 5.876957 4.951734 5.671627 37 H 8.626100 6.565015 6.820615 6.312877 7.046722 38 H 10.104634 8.352771 8.556327 8.275261 8.863514 39 H 8.646932 7.296828 6.938841 7.074682 7.214807 40 H 6.870089 5.155202 4.626940 4.613647 4.791258 41 H 4.048364 3.828854 2.726278 3.862661 3.817576 42 H 5.548018 6.138495 5.438463 6.176491 6.056582 43 H 5.012782 5.081097 4.701141 5.099711 5.346362 44 H 2.716856 1.091089 2.189667 2.811061 4.223246 45 H 3.299422 1.091275 2.177361 2.733012 4.179110 46 H 6.091915 4.227434 2.788685 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452392 2.425339 25 C 4.161962 3.764130 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756034 10.290125 6.762853 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224542 7.967913 12.730614 9.097341 31 C 4.534389 6.862920 6.616152 11.491485 7.769958 32 H 6.778154 7.957521 7.075137 8.929956 7.175047 33 H 5.731466 7.623093 7.225665 11.307619 8.093142 34 H 2.422942 4.172675 3.157569 7.099720 3.771668 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828998 2.741406 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648070 2.675522 3.408054 39 H 6.187486 5.883555 4.634031 2.675960 3.408626 40 H 3.784551 4.035314 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629523 13.923765 10.616396 43 H 6.521882 8.787646 8.671977 13.627037 9.876251 44 H 3.379668 5.139481 5.008734 9.885163 6.130630 45 H 2.556776 3.927371 3.540332 8.132679 4.485843 46 H 2.766980 4.796043 4.187498 8.573713 5.083857 47 H 2.690401 4.482071 4.395359 9.435935 5.582075 48 H 3.436364 5.706831 5.403155 10.241449 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036272 9.077179 9.030878 7.922146 6.712033 27 C 8.697877 9.605011 9.358668 8.136336 7.052390 28 C 10.081124 10.988217 10.717046 9.472519 8.413218 29 C 10.846597 11.853369 11.708248 10.518017 9.377279 30 C 10.332283 11.439222 11.457121 10.361444 9.131455 31 C 8.978962 10.109915 10.189646 9.146662 7.884826 32 H 7.950997 8.403062 8.135512 7.371923 6.861271 33 H 9.105917 10.073220 10.138287 9.240093 8.181417 34 H 5.102814 5.998496 5.846028 4.729605 3.535339 35 H 6.804428 8.074364 8.403163 7.546260 6.171283 36 H 2.932178 4.252797 5.275720 5.289047 4.292004 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247268 9.039771 8.662335 7.388237 6.405620 42 H 11.923653 12.919317 12.745112 11.534170 10.415433 43 H 11.065165 12.224302 12.324939 11.274803 10.012096 44 H 7.095124 8.253860 8.567160 7.791003 6.554638 45 H 5.426198 6.526777 6.825631 6.107242 4.917456 46 H 6.440605 7.428212 7.307462 6.150577 4.919995 47 H 6.779506 7.936330 8.091873 7.127213 5.814837 48 H 7.831911 8.934952 8.934955 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626968 5.615424 6.434911 7.196452 7.206185 33 H 3.175262 3.709749 4.123646 4.110900 3.623968 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302171 8.312333 9.600643 10.033418 9.220824 37 H 8.340656 9.143691 10.514324 11.166384 10.527578 38 H 10.055509 10.629013 12.014590 12.850483 12.390226 39 H 8.144246 8.173392 9.454836 10.592502 10.577938 40 H 5.893144 6.116837 7.454652 8.467382 8.313483 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938185 4.996113 4.060390 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324183 3.653383 4.731828 5.436313 5.219642 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192214 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470701 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042228 4.992255 0.000000 35 H 2.835495 7.123683 4.774899 3.474305 0.000000 36 H 7.861103 8.762349 8.544091 5.215459 5.207899 37 H 9.150514 8.406387 9.278445 5.631166 6.818193 38 H 11.044676 9.158218 10.911195 7.021982 8.942645 39 H 9.440838 7.425784 9.519128 5.018936 8.084037 40 H 7.126606 6.496722 7.598564 2.751805 5.630514 41 H 3.369662 5.280057 4.272434 3.172680 4.523886 42 H 3.390750 7.977510 4.877976 6.933499 6.066762 43 H 2.136516 7.994214 4.119915 6.556854 4.579255 44 H 2.813417 5.156331 2.673263 3.645019 2.556162 45 H 4.109556 4.603396 3.784965 2.558644 3.023076 46 H 4.246820 7.427316 6.271328 2.645510 3.063039 47 H 4.425965 8.601980 6.839900 3.873592 2.512080 48 H 3.062081 7.887292 5.749827 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312166 0.000000 38 H 4.712161 2.456458 0.000000 39 H 6.302980 4.960223 4.307014 0.000000 40 H 4.764233 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803795 10.085498 7.323691 5.425307 42 H 11.096166 12.249429 13.921816 11.567032 9.485190 43 H 9.734941 11.177513 13.144224 11.543300 9.235515 44 H 6.030362 7.107107 9.061124 8.306137 6.113409 45 H 4.832730 5.528865 7.345051 6.678423 4.606693 46 H 5.806959 6.876201 8.453110 6.377286 4.041490 47 H 5.372181 6.964986 8.865007 7.545901 5.158558 48 H 6.702980 8.111890 9.923971 8.087160 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538947 0.000000 45 H 4.566481 7.202007 6.089951 1.771773 0.000000 46 H 3.494496 6.390398 6.054171 4.766647 4.410676 47 H 4.896080 6.869824 5.981176 4.904672 4.824808 48 H 3.557384 5.128039 4.538490 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610088916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000024 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 0.000000743 0.000000342 2 9 0.000000375 0.000001101 0.000000660 3 9 -0.000000441 0.000000304 -0.000000174 4 8 -0.000000203 -0.000000074 -0.000000027 5 7 0.000000744 -0.000000115 0.000000315 6 7 0.000000761 -0.000000616 0.000000209 7 7 0.000001059 -0.000000584 0.000000393 8 7 -0.000000131 0.000000068 -0.000000131 9 7 -0.000000382 -0.000002101 -0.000001143 10 6 0.000001008 -0.000000758 0.000000174 11 6 0.000000916 -0.000000117 0.000000422 12 6 0.000000478 0.000000186 0.000000380 13 6 0.000000015 0.000000292 0.000000056 14 6 -0.000000151 0.000000692 0.000000189 15 6 -0.000000689 0.000000841 -0.000000035 16 6 -0.000000291 0.000000546 0.000000065 17 6 -0.000000038 0.000000303 0.000000145 18 6 -0.000000180 -0.000000067 0.000000028 19 6 -0.000000428 -0.000001678 -0.000001046 20 6 -0.000000193 -0.000000470 -0.000000305 21 6 -0.000000003 -0.000000646 -0.000000263 22 6 -0.000000143 -0.000001023 -0.000000538 23 6 -0.000000237 -0.000001350 -0.000000714 24 6 -0.000000421 -0.000001161 -0.000000743 25 6 -0.000000420 -0.000000714 -0.000000587 26 6 0.000000037 0.000000540 0.000000070 27 6 -0.000000399 0.000000380 0.000000135 28 6 -0.000000229 0.000000441 0.000000176 29 6 -0.000000104 0.000000906 0.000000224 30 6 -0.000000054 0.000001137 0.000000622 31 6 0.000000201 0.000000804 0.000000635 32 1 0.000001049 -0.000001176 0.000000088 33 1 0.000000970 0.000000174 0.000000642 34 1 -0.000000163 -0.000000101 -0.000000221 35 1 -0.000000015 0.000000943 0.000000419 36 1 0.000000025 0.000000318 0.000000146 37 1 0.000000155 -0.000000461 -0.000000119 38 1 0.000000034 -0.000001174 -0.000000512 39 1 -0.000000622 -0.000001347 -0.000000983 40 1 -0.000000511 -0.000000614 -0.000000590 41 1 -0.000000381 0.000000060 -0.000000222 42 1 -0.000000177 0.000001049 0.000000312 43 1 0.000000172 0.000001421 0.000000706 44 1 0.000000694 0.000000468 0.000000619 45 1 0.000000556 0.000000053 0.000000342 46 1 -0.000000832 0.000000541 -0.000000230 47 1 -0.000000816 0.000001055 0.000000006 48 1 -0.000000718 0.000000979 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000033 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= 3.23D-11 DEPred=-4.23D-12 R=-7.64D+00 Trust test=-7.64D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.23615431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.124354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979605 6.699427 2 9 0 -1.992927 10.817316 2.790001 3 9 0 2.391714 9.344658 -0.041145 4 8 0 1.083764 8.428165 4.480960 5 7 0 1.110819 11.214837 5.090535 6 7 0 2.125982 10.941476 5.938233 7 7 0 2.680516 12.652102 4.565135 8 7 0 -0.489387 7.380089 6.492352 9 7 0 3.766339 4.199558 11.972102 10 6 0 3.039771 11.828154 5.583325 11 6 0 1.458936 12.232369 4.281673 12 6 0 -0.109651 10.439078 5.114306 13 6 0 -0.053141 9.196326 4.182762 14 6 0 -1.352562 8.344649 4.379815 15 6 0 -1.369934 7.119551 3.456026 16 6 0 -1.475389 7.895776 5.810368 17 6 0 -2.183658 7.277684 8.054406 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981159 4.681606 11.262027 20 6 0 0.123593 6.433525 8.681912 21 6 0 -0.110615 6.362680 10.063656 22 6 0 0.819999 5.786787 10.912808 23 6 0 2.016298 5.273470 10.389819 24 6 0 2.265876 5.345489 9.012170 25 6 0 1.325436 5.920791 8.171880 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974887 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339645 10.492820 0.044271 30 6 0 -0.778892 10.860404 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997567 11.885210 6.083309 33 1 0 0.800417 12.633038 3.523718 34 1 0 0.898004 7.980133 5.330228 35 1 0 -2.210838 8.979669 4.144134 36 1 0 -2.733852 7.070066 8.960988 37 1 0 -1.020709 6.776021 10.485695 38 1 0 0.630799 5.739467 11.979769 39 1 0 3.190809 4.948464 8.607673 40 1 0 1.513920 5.969651 7.105316 41 1 0 1.961098 8.671641 2.422040 42 1 0 0.462827 10.805708 -0.986430 43 1 0 -1.565317 11.471706 0.356968 44 1 0 -0.941788 11.087789 4.836460 45 1 0 -0.251480 10.115238 6.146727 46 1 0 -0.490352 6.497011 3.635665 47 1 0 -2.265418 6.519785 3.637639 48 1 0 -1.371623 7.427557 2.407634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883776 5.610027 2.852692 0.000000 6 N 5.939290 5.185769 6.194627 3.086518 1.350509 7 N 7.633138 5.325281 5.678064 4.516452 2.192197 8 N 2.556046 5.270917 7.405866 2.760247 4.385320 9 N 9.349189 12.699404 13.140767 9.010801 10.179484 10 C 7.219429 5.844014 6.182426 4.074444 2.083232 11 C 6.595988 4.017812 5.281639 3.827849 1.345665 12 C 4.088694 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346601 9.525983 4.976863 5.927839 18 C 2.543212 6.359077 8.775229 4.071885 5.348035 19 C 8.188817 11.582906 12.241455 7.976195 9.179793 20 C 3.982842 7.642768 9.471579 4.748528 6.060820 21 C 4.699232 8.734583 10.828705 6.071183 7.054591 22 C 6.073791 9.959858 11.624019 6.958097 7.965373 23 C 6.764639 10.225720 11.203594 6.762864 8.012624 24 C 6.297183 9.316313 9.898066 5.606438 7.152805 25 C 4.981853 7.997007 8.961785 4.468581 6.129247 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036067 4.683525 29 C 7.844186 3.617350 2.352990 4.949821 5.155657 30 C 6.931968 2.343692 3.610253 4.800010 4.714667 31 C 5.611593 1.354404 4.068872 3.688157 3.682271 32 H 8.007340 6.918981 6.822178 4.796762 3.125431 33 H 6.776548 3.411445 5.104305 4.321753 2.136015 34 H 4.098936 4.781197 5.739751 0.978006 3.250546 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257543 10.605829 6.040635 6.851352 37 H 4.423415 8.746484 11.360321 6.573829 7.304399 38 H 6.770045 10.822215 12.672830 7.979124 8.813152 39 H 7.122444 9.754992 9.734841 5.794629 7.480912 40 H 4.926433 7.376976 7.951925 3.621681 5.633276 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125094 43 H 7.374418 2.555528 4.510091 5.769582 5.443743 44 H 4.150520 2.316472 6.159689 3.361969 2.072170 45 H 3.497463 3.846188 6.772742 2.721005 2.044631 46 H 4.208446 4.651657 5.471227 2.630916 5.190209 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467376 4.882059 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446438 0.000000 9 N 9.195206 11.291043 7.632473 0.000000 10 C 1.321805 1.358184 5.750354 9.976966 0.000000 11 C 2.203530 1.322417 5.676942 11.357502 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297849 4.422836 2.970392 10.011490 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743683 6.945890 3.172147 10.364903 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991812 17 C 6.039417 8.044847 2.306741 7.760520 7.355082 18 C 5.253643 7.379260 1.378673 6.862442 6.561256 19 C 8.261967 10.414776 6.486626 1.163221 9.128212 20 C 5.644374 7.883933 2.462906 5.393102 6.870761 21 C 6.556436 8.808006 3.732667 4.832395 7.737552 22 C 7.281676 9.533468 4.877862 3.510317 8.356368 23 C 7.207978 9.424029 5.089848 2.592209 8.192299 24 C 6.386214 8.563564 4.252124 3.510804 7.374337 25 C 5.553137 7.755991 2.871228 4.833460 6.673568 26 C 4.022949 4.382451 4.426896 11.345027 4.658966 27 C 4.396854 4.502872 5.181691 11.508518 4.787253 28 C 5.482416 5.080284 6.531170 12.821390 5.634383 29 C 6.175037 5.529954 7.207921 13.914759 6.305150 30 C 5.915512 5.427862 6.690447 13.789895 6.207718 31 C 4.908444 4.873112 5.365948 12.571723 5.433838 32 H 2.101074 2.151185 6.371514 9.685071 1.081949 33 H 3.232397 2.149346 6.170077 12.300222 3.147146 34 H 3.262998 5.058657 1.906682 8.163001 4.411178 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909621 8.932974 3.350806 7.717455 8.208699 37 H 6.923301 9.125811 4.073573 5.635902 8.126794 38 H 8.111513 10.342275 5.835942 3.493278 9.153675 39 H 6.646500 8.714846 4.891956 3.494492 7.516624 40 H 5.143515 7.243522 2.525529 5.647320 6.242334 41 H 4.188430 4.577607 4.923456 10.698696 4.595740 42 H 7.122884 6.256771 8.280927 14.915695 7.130758 43 H 6.712477 6.093365 7.452642 14.704490 6.974861 44 H 3.262901 3.954969 4.085790 10.978687 4.118101 45 H 2.525563 4.187328 2.767146 9.223510 3.752844 46 H 5.648034 6.985947 2.990065 9.638148 6.684028 47 H 6.642927 7.932706 3.470417 10.546508 7.753032 48 H 6.086542 6.954891 4.179176 11.326856 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672499 18 C 6.681405 4.387826 4.270034 3.670743 4.346643 19 C 10.395025 8.971960 8.927804 8.919858 9.263328 20 C 7.400799 5.369048 5.282675 4.933505 5.478243 21 C 8.387375 6.411949 6.528228 6.146274 6.769011 22 C 9.269612 7.492041 7.594791 7.344568 7.885154 23 C 9.276118 7.683372 7.628823 7.543309 7.934234 24 C 8.393919 6.839673 6.597725 6.598998 6.872928 25 C 7.415359 5.641201 5.342534 5.237033 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424439 4.633990 31 C 3.675737 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643572 33 H 1.081054 2.858611 3.601929 4.874269 5.925668 34 H 4.415384 2.666159 1.923663 2.470061 3.065415 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626138 6.565046 6.820633 6.312883 7.046717 38 H 10.104666 8.352796 8.556341 8.275264 8.863507 39 H 8.646903 7.296814 6.938832 7.074679 7.214808 40 H 6.870052 5.155180 4.626925 4.613642 4.791263 41 H 4.048355 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176490 6.056582 43 H 5.012785 5.081097 4.701141 5.099710 5.346362 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177361 2.733010 4.179109 46 H 6.091910 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883052 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756036 10.290128 6.762856 27 C 4.871987 7.236016 6.550083 10.519084 7.365226 28 C 6.126773 8.529386 7.903098 11.853125 8.744973 29 C 6.579275 8.992576 8.553284 12.906815 9.546382 30 C 5.875479 8.224542 7.967914 12.730617 9.097342 31 C 4.534389 6.862920 6.616153 11.491488 7.769960 32 H 6.778150 7.957516 7.075134 8.929956 7.175045 33 H 5.731467 7.623100 7.225669 11.307623 8.093146 34 H 2.422941 4.172675 3.157571 7.099723 3.771671 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408054 39 H 6.187484 5.883558 4.634032 2.675960 3.408626 40 H 3.784549 4.035319 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268947 9.752245 6.897216 42 H 7.643353 10.059202 9.629525 13.923769 10.616398 43 H 6.521881 8.787646 8.671978 13.627040 9.876253 44 H 3.379670 5.139486 5.008740 9.885171 6.130637 45 H 2.556775 3.927374 3.540337 8.132688 4.485850 46 H 2.766980 4.796041 4.187496 8.573709 5.083854 47 H 2.690400 4.482068 4.395356 9.435930 5.582071 48 H 3.436364 5.706829 5.403153 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036282 9.077189 9.030882 7.922142 6.712027 27 C 8.697887 9.605020 9.358671 8.136331 7.052384 28 C 10.081133 10.988226 10.717049 9.472515 8.413213 29 C 10.846606 11.853378 11.708251 10.518013 9.377274 30 C 10.332292 11.439231 11.457124 10.361440 9.131450 31 C 8.978972 10.109924 10.189648 9.146657 7.884820 32 H 7.951016 8.403080 8.135512 7.371901 6.861247 33 H 9.105941 10.073241 10.138291 9.240078 8.181401 34 H 5.102824 5.998504 5.846031 4.729601 3.535332 35 H 6.804433 8.074367 8.403164 7.546258 6.171280 36 H 2.932174 4.252795 5.275722 5.289052 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247277 9.039780 8.662339 7.388233 6.405614 42 H 11.923663 12.919326 12.745116 11.534166 10.415428 43 H 11.065174 12.224311 12.324942 11.274799 10.012090 44 H 7.095145 8.253879 8.567168 7.790999 6.554632 45 H 5.426220 6.526797 6.825640 6.107238 4.917448 46 H 6.440599 7.428206 7.307458 6.150578 4.919996 47 H 6.779495 7.936320 8.091868 7.127214 5.814840 48 H 7.831907 8.934949 8.934952 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391397 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626976 5.615436 6.434926 7.196467 7.206197 33 H 3.175252 3.709732 4.123629 4.110888 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340673 9.143707 10.514340 11.166400 10.527594 38 H 10.055523 10.629026 12.014603 12.850497 12.390240 39 H 8.144236 8.173381 9.454825 10.592492 10.577928 40 H 5.893129 6.116822 7.454638 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463059 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653383 4.731828 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402239 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434913 5.042227 4.992247 0.000000 35 H 2.835494 7.123683 4.774900 3.474304 0.000000 36 H 7.861103 8.762343 8.544098 5.215460 5.207898 37 H 9.150531 8.406420 9.278484 5.631180 6.818201 38 H 11.044689 9.158249 10.911228 7.021993 8.942650 39 H 9.440828 7.425747 9.519099 5.018926 8.084033 40 H 7.126592 6.496679 7.598530 2.751786 5.630508 41 H 3.369662 5.280068 4.272416 3.172681 4.523885 42 H 3.390750 7.977526 4.877964 6.933499 6.066761 43 H 2.136516 7.994226 4.119914 6.556854 4.579254 44 H 2.813416 5.156330 2.673268 3.645019 2.556163 45 H 4.109555 4.603393 3.784968 2.558644 3.023074 46 H 4.246819 7.427319 6.271319 2.645510 3.063039 47 H 4.425965 8.601981 6.839897 3.873591 2.512081 48 H 3.062080 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312154 0.000000 38 H 4.712156 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207645 8.803810 10.085511 7.323680 5.425292 42 H 11.096166 12.249445 13.921829 11.567022 9.485178 43 H 9.734940 11.177529 13.144238 11.543290 9.235502 44 H 6.030367 7.107139 9.061151 8.306125 6.113390 45 H 4.832733 5.528899 7.345078 6.678410 4.606671 46 H 5.806957 6.876194 8.453102 6.377289 4.041497 47 H 5.372177 6.964972 8.864994 7.545906 5.158568 48 H 6.702978 8.111887 9.923967 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202008 6.089949 1.771773 0.000000 46 H 3.494496 6.390397 6.054171 4.766649 4.410676 47 H 4.896080 6.869823 5.981175 4.904674 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608847202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000022 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3110 758. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 0.000000774 0.000000344 2 9 0.000000263 0.000001141 0.000000705 3 9 -0.000000522 0.000000322 -0.000000094 4 8 -0.000000101 -0.000000051 -0.000000194 5 7 0.000000710 -0.000000214 0.000000364 6 7 0.000000808 -0.000000602 0.000000148 7 7 0.000001107 -0.000000511 0.000000394 8 7 -0.000000230 0.000000042 0.000000007 9 7 -0.000000430 -0.000002059 -0.000001188 10 6 0.000000948 -0.000000832 0.000000181 11 6 0.000000952 -0.000000115 0.000000493 12 6 0.000000526 0.000000173 0.000000367 13 6 0.000000044 0.000000360 0.000000268 14 6 -0.000000226 0.000000647 0.000000181 15 6 -0.000000652 0.000000815 0.000000019 16 6 -0.000000025 0.000000391 0.000000213 17 6 0.000000022 0.000000299 0.000000099 18 6 -0.000000084 -0.000000001 -0.000000206 19 6 -0.000000248 -0.000001808 -0.000000884 20 6 -0.000000187 -0.000000470 -0.000000335 21 6 -0.000000057 -0.000000604 -0.000000366 22 6 -0.000000082 -0.000001034 -0.000000486 23 6 -0.000000349 -0.000001274 -0.000000791 24 6 -0.000000491 -0.000001144 -0.000000864 25 6 -0.000000430 -0.000000743 -0.000000552 26 6 -0.000000068 0.000000504 0.000000361 27 6 -0.000000073 0.000000281 -0.000000111 28 6 -0.000000348 0.000000584 -0.000000021 29 6 -0.000000151 0.000000878 0.000000418 30 6 0.000000185 0.000001064 0.000000438 31 6 0.000000006 0.000001033 0.000000339 32 1 0.000001064 -0.000001171 0.000000065 33 1 0.000000910 0.000000201 0.000000599 34 1 -0.000000190 -0.000000176 -0.000000114 35 1 -0.000000073 0.000000981 0.000000395 36 1 0.000000044 0.000000314 0.000000164 37 1 0.000000159 -0.000000410 -0.000000106 38 1 0.000000060 -0.000001149 -0.000000475 39 1 -0.000000631 -0.000001377 -0.000000956 40 1 -0.000000546 -0.000000633 -0.000000559 41 1 -0.000000327 0.000000001 -0.000000158 42 1 -0.000000185 0.000001015 0.000000414 43 1 0.000000210 0.000001378 0.000000765 44 1 0.000000638 0.000000487 0.000000565 45 1 0.000000550 0.000000053 0.000000346 46 1 -0.000000827 0.000000546 -0.000000224 47 1 -0.000000829 0.000001065 0.000000012 48 1 -0.000000720 0.000001028 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000042 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= 5.32D-11 DEPred=-4.12D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.05276702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 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0.01328 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.342280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979596 6.699421 2 9 0 -1.992927 10.817313 2.790001 3 9 0 2.391725 9.344672 -0.041138 4 8 0 1.083765 8.428161 4.480959 5 7 0 1.110811 11.214835 5.090539 6 7 0 2.125985 10.941469 5.938223 7 7 0 2.680494 12.652119 4.565146 8 7 0 -0.489387 7.380080 6.492346 9 7 0 3.766339 4.199561 11.972103 10 6 0 3.039764 11.828158 5.583320 11 6 0 1.458914 12.232382 4.281689 12 6 0 -0.109654 10.439070 5.114310 13 6 0 -0.053140 9.196321 4.182762 14 6 0 -1.352561 8.344642 4.379810 15 6 0 -1.369928 7.119546 3.456019 16 6 0 -1.475389 7.895766 5.810363 17 6 0 -2.183657 7.277679 8.054402 18 6 0 -0.864065 7.030345 7.772206 19 6 0 2.981158 4.681608 11.262028 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110594 6.362726 10.063659 22 6 0 0.820020 5.786834 10.912812 23 6 0 2.016297 5.273471 10.389818 24 6 0 2.265855 5.345443 9.012163 25 6 0 1.325415 5.920744 8.171871 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303370 9.709076 0.659853 29 6 0 0.339653 10.492829 0.044276 30 6 0 -0.778886 10.860409 0.785720 31 6 0 -0.891557 10.436088 2.100027 32 1 0 3.997565 11.885213 6.083296 33 1 0 0.800385 12.633059 3.523747 34 1 0 0.898005 7.980126 5.330226 35 1 0 -2.210837 8.979661 4.144129 36 1 0 -2.733851 7.070060 8.960984 37 1 0 -1.020669 6.776105 10.485700 38 1 0 0.630838 5.739552 11.979779 39 1 0 3.190771 4.948383 8.607663 40 1 0 1.513882 5.969570 7.105304 41 1 0 1.961104 8.671647 2.422044 42 1 0 0.462837 10.805722 -0.986423 43 1 0 -1.565311 11.471710 0.356972 44 1 0 -0.941794 11.087778 4.836466 45 1 0 -0.251481 10.115227 6.146731 46 1 0 -0.490345 6.497007 3.635658 47 1 0 -2.265411 6.519778 3.637627 48 1 0 -1.371614 7.427554 2.407627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447155 3.883772 5.610023 2.852696 0.000000 6 N 5.939294 5.185764 6.194606 3.086512 1.350509 7 N 7.633133 5.325272 5.678067 4.516465 2.192197 8 N 2.556047 5.270916 7.405866 2.760246 4.385322 9 N 9.349188 12.699400 13.140764 9.010798 10.179480 10 C 7.219430 5.844007 6.182409 4.074446 2.083232 11 C 6.595980 4.017805 5.281651 3.827864 1.345665 12 C 4.088689 3.015327 5.833803 2.422631 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597439 2.963711 5.059359 16 C 1.737196 4.233895 7.161981 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927833 18 C 2.543211 6.359074 8.775228 4.071883 5.348030 19 C 8.188816 11.582903 12.241453 7.976193 9.179789 20 C 3.982842 7.642765 9.471577 4.748525 6.060816 21 C 4.699232 8.734565 10.828690 6.071165 7.054553 22 C 6.073791 9.959842 11.624005 6.958081 7.965339 23 C 6.764638 10.225717 11.203592 6.762862 8.012620 24 C 6.297181 9.316323 9.898077 5.606451 7.152833 25 C 4.981850 7.997019 8.961798 4.468597 6.129279 26 C 5.268036 2.374853 3.627100 2.359879 3.018027 27 C 6.424980 3.624343 2.348518 2.650420 3.665979 28 C 7.595436 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931967 2.343692 3.610253 4.800009 4.714662 31 C 5.611592 1.354404 4.068872 3.688157 3.682267 32 H 8.007344 6.918973 6.822152 4.796761 3.125431 33 H 6.776535 3.411437 5.104337 4.321774 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250551 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605829 6.040633 6.851345 37 H 4.423417 8.746452 11.360295 6.573800 7.304334 38 H 6.770047 10.822191 12.672808 7.979101 8.813100 39 H 7.122441 9.755011 9.734865 5.794653 7.480964 40 H 4.926429 7.377001 7.951953 3.621719 5.633343 41 H 6.560961 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597852 5.994215 6.125088 43 H 7.374417 2.555528 4.510091 5.769581 5.443737 44 H 4.150510 2.316473 6.159691 3.361969 2.072169 45 H 3.497459 3.846192 6.772741 2.721005 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190210 47 H 3.463490 4.388795 6.572843 3.945899 5.962667 48 H 4.611365 3.467377 4.882061 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453169 6.446444 0.000000 9 N 9.195204 11.291049 7.632472 0.000000 10 C 1.321805 1.358184 5.750360 9.976971 0.000000 11 C 2.203530 1.322417 5.676946 11.357503 2.087278 12 C 2.435019 3.603345 3.376477 10.049085 3.473956 13 C 3.297843 4.422840 2.970391 10.011486 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743678 6.945894 3.172147 10.364904 6.792777 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355083 18 C 5.253644 7.379260 1.378673 6.862442 6.561258 19 C 8.261966 10.414781 6.486625 1.163221 9.128217 20 C 5.644374 7.883934 2.462906 5.393102 6.870764 21 C 6.556401 8.807967 3.732662 4.832395 7.737515 22 C 7.281644 9.533434 4.877858 3.510317 8.356336 23 C 7.207977 9.424033 5.089847 2.592210 8.192303 24 C 6.386249 8.563609 4.252127 3.510804 7.374381 25 C 5.553177 7.756037 2.871232 4.833460 6.673615 26 C 4.022937 4.382452 4.426895 11.345024 4.658957 27 C 4.396837 4.502876 5.181690 11.508515 4.787241 28 C 5.482397 5.080284 6.531170 12.821387 5.634367 29 C 6.175020 5.529949 7.207921 13.914756 6.305133 30 C 5.915499 5.427854 6.690447 13.789891 6.207704 31 C 4.908433 4.873106 5.365947 12.571719 5.433827 32 H 2.101074 2.151185 6.371521 9.685079 1.081949 33 H 3.232397 2.149346 6.170079 12.300223 3.147146 34 H 3.262997 5.058669 1.906682 8.162998 4.411184 35 H 5.086796 6.131014 3.322073 10.947747 6.144430 36 H 6.909623 8.932967 3.350806 7.717452 8.208699 37 H 6.923238 9.125739 4.073564 5.635904 8.126727 38 H 8.111461 10.342217 5.835936 3.493278 9.153619 39 H 6.646560 8.714922 4.891961 3.494491 7.516699 40 H 5.143591 7.243607 2.525538 5.647321 6.242420 41 H 4.188412 4.577616 4.923455 10.698693 4.595730 42 H 7.122865 6.256764 8.280926 14.915692 7.130739 43 H 6.712465 6.093354 7.452642 14.704486 6.974847 44 H 3.262904 3.954966 4.085784 10.978677 4.118102 45 H 2.525568 4.187328 2.767142 9.223499 3.752847 46 H 5.648029 6.985955 2.990065 9.638149 6.684028 47 H 6.642925 7.932710 3.470419 10.546511 7.753032 48 H 6.086534 6.954893 4.179175 11.326857 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681401 4.387818 4.270030 3.670743 4.346646 19 C 10.395025 8.971952 8.927800 8.919857 9.263329 20 C 7.400796 5.369039 5.282671 4.933504 5.478245 21 C 8.387335 6.411914 6.528209 6.146268 6.769018 22 C 9.269577 7.492010 7.594774 7.344563 7.885161 23 C 9.276118 7.683363 7.628818 7.543308 7.934235 24 C 8.393954 6.839688 6.597735 6.599001 6.872924 25 C 7.415397 5.641221 5.342547 5.237037 5.562487 26 C 3.319385 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125930 5.093299 30 C 4.371711 4.400237 3.851725 4.424440 4.633992 31 C 3.675736 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220190 6.637872 7.643569 33 H 1.081054 2.858610 3.601940 4.874273 5.925679 34 H 4.415397 2.666159 1.923663 2.470062 3.065415 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131706 5.747481 5.876955 4.951734 5.671630 37 H 8.626067 6.564990 6.820600 6.312872 7.046726 38 H 10.104610 8.352752 8.556316 8.275257 8.863517 39 H 8.646966 7.296846 6.938853 7.074685 7.214801 40 H 6.870126 5.155226 4.626957 4.613650 4.791250 41 H 4.048371 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099711 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865289 6.247888 5.756033 10.290125 6.762853 27 C 4.871988 7.236015 6.550082 10.519082 7.365224 28 C 6.126773 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992575 8.553282 12.906812 9.546379 30 C 5.875479 8.224541 7.967912 12.730614 9.097340 31 C 4.534389 6.862918 6.616151 11.491484 7.769957 32 H 6.778156 7.957521 7.075139 8.929965 7.175052 33 H 5.731466 7.623086 7.225662 11.307623 8.093141 34 H 2.422942 4.172674 3.157569 7.099720 3.771668 35 H 2.119445 4.264706 4.333194 9.802783 5.702967 36 H 3.491695 1.080606 2.216048 6.607635 2.940757 37 H 4.828995 2.741410 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035310 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752242 6.897214 42 H 7.643354 10.059201 9.629523 13.923766 10.616396 43 H 6.521881 8.787644 8.671976 13.627036 9.876250 44 H 3.379665 5.139474 5.008729 9.885161 6.130626 45 H 2.556775 3.927365 3.540328 8.132677 4.485839 46 H 2.766980 4.796045 4.187498 8.573711 5.083857 47 H 2.690402 4.482075 4.395361 9.435934 5.582076 48 H 3.436364 5.706833 5.403155 10.241448 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036264 9.077173 9.030878 7.922153 6.712040 27 C 8.697871 9.605005 9.358668 8.136343 7.052398 28 C 10.081117 10.988211 10.717046 9.472526 8.413226 29 C 10.846590 11.853363 11.708248 10.518024 9.377286 30 C 10.332275 11.439215 11.457121 10.361450 9.131462 31 C 8.978954 10.109908 10.189645 9.146668 7.884832 32 H 7.950982 8.403050 8.135520 7.371952 6.861299 33 H 9.105899 10.073205 10.138289 9.240111 8.181435 34 H 5.102807 5.998490 5.846027 4.729612 3.535347 35 H 6.804425 8.074361 8.403163 7.546261 6.171285 36 H 2.932182 4.252799 5.275718 5.289043 4.292000 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247262 9.039765 8.662336 7.388245 6.405629 42 H 11.923646 12.919311 12.745113 11.534176 10.415440 43 H 11.065157 12.224295 12.324938 11.274809 10.012101 44 H 7.095108 8.253846 8.567158 7.791012 6.554647 45 H 5.426181 6.526763 6.825629 6.107251 4.917467 46 H 6.440608 7.428215 7.307460 6.150572 4.919989 47 H 6.779513 7.936335 8.091873 7.127206 5.814830 48 H 7.831912 8.934953 8.934953 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434903 7.196444 7.206178 33 H 3.175270 3.709761 4.123658 4.110909 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220823 37 H 8.340642 9.143678 10.514312 11.166371 10.527564 38 H 10.055499 10.629003 12.014580 12.850473 12.390216 39 H 8.144258 8.173405 9.454849 10.592514 10.577949 40 H 5.893159 6.116852 7.454667 8.467396 8.313496 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938185 4.996114 4.060391 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219643 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042231 4.992262 0.000000 35 H 2.835495 7.123683 4.774898 3.474305 0.000000 36 H 7.861101 8.762348 8.544081 5.215458 5.207899 37 H 9.150500 8.406356 9.278412 5.631154 6.818188 38 H 11.044665 9.158194 10.911171 7.021973 8.942641 39 H 9.440849 7.425830 9.519159 5.018947 8.084040 40 H 7.126619 6.496769 7.598599 2.751825 5.630518 41 H 3.369662 5.280051 4.272447 3.172680 4.523886 42 H 3.390750 7.977501 4.877984 6.933499 6.066761 43 H 2.136516 7.994208 4.119917 6.556855 4.579255 44 H 2.813418 5.156332 2.673259 3.645018 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246821 7.427316 6.271335 2.645509 3.063039 47 H 4.425965 8.601980 6.839903 3.873591 2.512080 48 H 3.062082 7.887290 5.749833 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312176 0.000000 38 H 4.712165 2.456459 0.000000 39 H 6.302974 4.960223 4.307014 0.000000 40 H 4.764227 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803783 10.085489 7.323705 5.425324 42 H 11.096165 12.249416 13.921806 11.567044 9.485204 43 H 9.734939 11.177499 13.144214 11.543310 9.235527 44 H 6.030354 7.107080 9.061104 8.306153 6.113429 45 H 4.832724 5.528837 7.345030 6.678440 4.606716 46 H 5.806962 6.876206 8.453114 6.377278 4.041479 47 H 5.372186 6.964998 8.865016 7.545890 5.158543 48 H 6.702983 8.111893 9.923973 8.087155 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996547 4.538948 0.000000 45 H 4.566481 7.202007 6.089951 1.771774 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538491 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609894851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000036 0.000004 -0.000009 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2411 569. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000162 0.000000740 0.000000348 2 9 0.000000365 0.000001101 0.000000678 3 9 -0.000000462 0.000000300 -0.000000142 4 8 -0.000000192 -0.000000070 -0.000000007 5 7 0.000000796 -0.000000146 0.000000367 6 7 0.000000677 -0.000000608 0.000000170 7 7 0.000001086 -0.000000563 0.000000372 8 7 -0.000000094 0.000000058 -0.000000105 9 7 -0.000000375 -0.000002104 -0.000001139 10 6 0.000001016 -0.000000756 0.000000183 11 6 0.000000871 -0.000000150 0.000000412 12 6 0.000000520 0.000000262 0.000000378 13 6 -0.000000008 0.000000222 0.000000145 14 6 -0.000000151 0.000000668 0.000000183 15 6 -0.000000718 0.000000850 -0.000000035 16 6 -0.000000358 0.000000581 0.000000064 17 6 -0.000000045 0.000000305 0.000000158 18 6 -0.000000166 -0.000000053 -0.000000022 19 6 -0.000000449 -0.000001663 -0.000001052 20 6 -0.000000182 -0.000000466 -0.000000381 21 6 -0.000000002 -0.000000663 -0.000000217 22 6 -0.000000133 -0.000001035 -0.000000509 23 6 -0.000000225 -0.000001349 -0.000000780 24 6 -0.000000431 -0.000001153 -0.000000714 25 6 -0.000000396 -0.000000717 -0.000000560 26 6 -0.000000024 0.000000554 0.000000118 27 6 -0.000000309 0.000000340 0.000000088 28 6 -0.000000251 0.000000507 0.000000047 29 6 -0.000000131 0.000000889 0.000000303 30 6 0.000000007 0.000001106 0.000000623 31 6 0.000000160 0.000000871 0.000000494 32 1 0.000001063 -0.000001179 0.000000094 33 1 0.000000979 0.000000178 0.000000643 34 1 -0.000000168 -0.000000095 -0.000000243 35 1 -0.000000005 0.000000951 0.000000422 36 1 -0.000000002 0.000000319 0.000000147 37 1 0.000000143 -0.000000468 -0.000000106 38 1 0.000000029 -0.000001176 -0.000000515 39 1 -0.000000631 -0.000001338 -0.000000978 40 1 -0.000000503 -0.000000616 -0.000000580 41 1 -0.000000377 0.000000043 -0.000000190 42 1 -0.000000178 0.000001042 0.000000330 43 1 0.000000186 0.000001409 0.000000720 44 1 0.000000686 0.000000455 0.000000639 45 1 0.000000556 0.000000047 0.000000322 46 1 -0.000000815 0.000000535 -0.000000224 47 1 -0.000000804 0.000001059 0.000000002 48 1 -0.000000716 0.000000978 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000616 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 0.000000034 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= -3.50D-11 DEPred=-1.34D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.18557346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.004742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992927 10.817316 2.790000 3 9 0 2.391716 9.344659 -0.041144 4 8 0 1.083764 8.428165 4.480961 5 7 0 1.110817 11.214836 5.090536 6 7 0 2.125982 10.941475 5.938233 7 7 0 2.680514 12.652103 4.565137 8 7 0 -0.489387 7.380088 6.492351 9 7 0 3.766340 4.199559 11.972101 10 6 0 3.039769 11.828155 5.583325 11 6 0 1.458933 12.232370 4.281675 12 6 0 -0.109652 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352562 8.344648 4.379814 15 6 0 -1.369933 7.119550 3.456025 16 6 0 -1.475389 7.895775 5.810368 17 6 0 -2.183658 7.277683 8.054406 18 6 0 -0.864065 7.030350 7.772210 19 6 0 2.981160 4.681606 11.262027 20 6 0 0.123593 6.433525 8.681912 21 6 0 -0.110612 6.362687 10.063656 22 6 0 0.820002 5.786794 10.912808 23 6 0 2.016299 5.273470 10.389819 24 6 0 2.265873 5.345482 9.012168 25 6 0 1.325433 5.920784 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284522 1.974888 28 6 0 1.303363 9.709068 0.659849 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778890 10.860404 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997566 11.885210 6.083309 33 1 0 0.800414 12.633040 3.523721 34 1 0 0.898003 7.980132 5.330227 35 1 0 -2.210838 8.979668 4.144134 36 1 0 -2.733852 7.070065 8.960987 37 1 0 -1.020703 6.776033 10.485696 38 1 0 0.630805 5.739479 11.979771 39 1 0 3.190804 4.948452 8.607671 40 1 0 1.513914 5.969639 7.105314 41 1 0 1.961098 8.671642 2.422041 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471706 0.356968 44 1 0 -0.941789 11.087787 4.836460 45 1 0 -0.251481 10.115237 6.146728 46 1 0 -0.490351 6.497011 3.635664 47 1 0 -2.265417 6.519784 3.637637 48 1 0 -1.371622 7.427556 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447157 3.883776 5.610027 2.852692 0.000000 6 N 5.939289 5.185768 6.194625 3.086517 1.350509 7 N 7.633137 5.325280 5.678064 4.516453 2.192197 8 N 2.556046 5.270917 7.405866 2.760246 4.385320 9 N 9.349189 12.699404 13.140765 9.010800 10.179483 10 C 7.219428 5.844014 6.182425 4.074444 2.083232 11 C 6.595987 4.017811 5.281639 3.827850 1.345665 12 C 4.088693 3.015326 5.833804 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715527 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346601 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775228 4.071885 5.348034 19 C 8.188817 11.582906 12.241453 7.976194 9.179792 20 C 3.982842 7.642768 9.471578 4.748527 6.060820 21 C 4.699232 8.734581 10.828702 6.071180 7.054585 22 C 6.073791 9.959856 11.624016 6.958094 7.965367 23 C 6.764639 10.225720 11.203593 6.762864 8.012623 24 C 6.297183 9.316315 9.898066 5.606439 7.152809 25 C 4.981852 7.997009 8.961786 4.468583 6.129251 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036066 4.683524 29 C 7.844187 3.617350 2.352990 4.949821 5.155656 30 C 6.931968 2.343692 3.610253 4.800010 4.714667 31 C 5.611593 1.354404 4.068872 3.688158 3.682271 32 H 8.007339 6.918981 6.822175 4.796762 3.125431 33 H 6.776547 3.411444 5.104307 4.321755 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250547 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257544 10.605828 6.040635 6.851351 37 H 4.423416 8.746480 11.360317 6.573824 7.304390 38 H 6.770045 10.822212 12.672826 7.979120 8.813144 39 H 7.122443 9.754995 9.734843 5.794632 7.480919 40 H 4.926433 7.376980 7.951928 3.621686 5.633286 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125093 43 H 7.374418 2.555528 4.510091 5.769582 5.443742 44 H 4.150519 2.316473 6.159690 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651658 5.471227 2.630916 5.190209 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611362 3.467376 4.882059 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446439 0.000000 9 N 9.195204 11.291043 7.632473 0.000000 10 C 1.321805 1.358184 5.750354 9.976965 0.000000 11 C 2.203530 1.322417 5.676943 11.357501 2.087278 12 C 2.435019 3.603345 3.376480 10.049092 3.473956 13 C 3.297848 4.422837 2.970392 10.011489 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945890 3.172147 10.364903 6.792778 16 C 4.718317 6.437762 1.305080 8.894082 5.991812 17 C 6.039417 8.044846 2.306741 7.760519 7.355081 18 C 5.253642 7.379259 1.378673 6.862442 6.561255 19 C 8.261966 10.414775 6.486626 1.163221 9.128211 20 C 5.644373 7.883933 2.462906 5.393102 6.870761 21 C 6.556430 8.808000 3.732667 4.832395 7.737545 22 C 7.281670 9.533462 4.877861 3.510317 8.356362 23 C 7.207977 9.424029 5.089848 2.592210 8.192298 24 C 6.386219 8.563570 4.252124 3.510804 7.374342 25 C 5.553143 7.755997 2.871228 4.833460 6.673574 26 C 4.022948 4.382451 4.426895 11.345026 4.658965 27 C 4.396853 4.502872 5.181690 11.508517 4.787252 28 C 5.482415 5.080283 6.531170 12.821388 5.634382 29 C 6.175036 5.529953 7.207921 13.914758 6.305148 30 C 5.915511 5.427861 6.690447 13.789894 6.207717 31 C 4.908443 4.873111 5.365948 12.571722 5.433837 32 H 2.101074 2.151185 6.371514 9.685070 1.081949 33 H 3.232397 2.149346 6.170077 12.300222 3.147146 34 H 3.262998 5.058658 1.906682 8.163000 4.411179 35 H 5.086795 6.131015 3.322074 10.947748 6.144430 36 H 6.909620 8.932973 3.350806 7.717455 8.208698 37 H 6.923291 9.125800 4.073571 5.635903 8.126783 38 H 8.111504 10.342266 5.835941 3.493278 9.153665 39 H 6.646508 8.714856 4.891956 3.494492 7.516634 40 H 5.143526 7.243533 2.525531 5.647320 6.242346 41 H 4.188428 4.577607 4.923455 10.698694 4.595739 42 H 7.122882 6.256770 8.280926 14.915694 7.130756 43 H 6.712476 6.093364 7.452643 14.704489 6.974860 44 H 3.262902 3.954969 4.085789 10.978686 4.118102 45 H 2.525563 4.187328 2.767145 9.223508 3.752844 46 H 5.648034 6.985948 2.990064 9.638148 6.684028 47 H 6.642927 7.932706 3.470417 10.546508 7.753032 48 H 6.086542 6.954891 4.179176 11.326856 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901280 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681405 4.387825 4.270033 3.670743 4.346643 19 C 10.395024 8.971959 8.927803 8.919858 9.263328 20 C 7.400799 5.369046 5.282675 4.933505 5.478243 21 C 8.387369 6.411944 6.528225 6.146273 6.769012 22 C 9.269607 7.492037 7.594788 7.344567 7.885155 23 C 9.276118 7.683371 7.628822 7.543309 7.934234 24 C 8.393923 6.839675 6.597726 6.598998 6.872928 25 C 7.415364 5.641204 5.342536 5.237034 5.562491 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752887 3.588085 2.534632 3.622767 3.664268 28 C 4.416886 4.729876 3.809715 4.770087 4.655182 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858610 3.601930 4.874269 5.925669 34 H 4.415386 2.666159 1.923663 2.470061 3.065415 35 H 4.905732 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747488 5.876957 4.951734 5.671625 37 H 8.626128 6.565038 6.820628 6.312881 7.046718 38 H 10.104657 8.352789 8.556337 8.275263 8.863509 39 H 8.646911 7.296819 6.938834 7.074680 7.214807 40 H 6.870062 5.155187 4.626929 4.613643 4.791261 41 H 4.048356 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012784 5.081097 4.701141 5.099711 5.346362 44 H 2.716859 1.091089 2.189668 2.811062 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091911 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883052 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365226 28 C 6.126773 8.529386 7.903098 11.853124 8.744972 29 C 6.579276 8.992576 8.553283 12.906814 9.546381 30 C 5.875479 8.224542 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769960 32 H 6.778151 7.957515 7.075133 8.929956 7.175045 33 H 5.731467 7.623098 7.225668 11.307623 8.093145 34 H 2.422941 4.172675 3.157570 7.099722 3.771670 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752243 6.897215 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787646 8.671978 13.627039 9.876253 44 H 3.379670 5.139485 5.008739 9.885170 6.130636 45 H 2.556775 3.927372 3.540336 8.132687 4.485849 46 H 2.766980 4.796041 4.187496 8.573709 5.083854 47 H 2.690401 4.482069 4.395356 9.435931 5.582071 48 H 3.436364 5.706830 5.403154 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030881 7.922143 6.712029 27 C 8.697884 9.605018 9.358670 8.136332 7.052386 28 C 10.081130 10.988223 10.717048 9.472516 8.413214 29 C 10.846604 11.853376 11.708250 10.518014 9.377275 30 C 10.332290 11.439229 11.457124 10.361441 9.131451 31 C 8.978969 10.109922 10.189648 9.146659 7.884822 32 H 7.951010 8.403074 8.135511 7.371907 6.861253 33 H 9.105935 10.073236 10.138290 9.240082 8.181405 34 H 5.102821 5.998502 5.846030 4.729602 3.535334 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039777 8.662337 7.388234 6.405616 42 H 11.923660 12.919324 12.745114 11.534167 10.415429 43 H 11.065172 12.224309 12.324941 11.274800 10.012092 44 H 7.095140 8.253874 8.567167 7.791002 6.554634 45 H 5.426215 6.526792 6.825639 6.107240 4.917451 46 H 6.440600 7.428207 7.307458 6.150576 4.919994 47 H 6.779498 7.936322 8.091869 7.127213 5.814838 48 H 7.831908 8.934949 8.934952 7.822167 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626975 5.615434 6.434924 7.196465 7.206195 33 H 3.175254 3.709735 4.123632 4.110890 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340668 9.143703 10.514335 11.166396 10.527590 38 H 10.055519 10.629022 12.014600 12.850493 12.390236 39 H 8.144238 8.173384 9.454828 10.592494 10.577930 40 H 5.893133 6.116826 7.454642 8.467373 8.313474 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653383 4.731828 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470708 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042227 4.992248 0.000000 35 H 2.835495 7.123683 4.774900 3.474304 0.000000 36 H 7.861103 8.762342 8.544096 5.215459 5.207898 37 H 9.150527 8.406409 9.278474 5.631176 6.818199 38 H 11.044686 9.158239 10.911220 7.021990 8.942649 39 H 9.440830 7.425758 9.519107 5.018929 8.084034 40 H 7.126596 6.496691 7.598539 2.751792 5.630510 41 H 3.369662 5.280067 4.272419 3.172681 4.523885 42 H 3.390750 7.977523 4.877965 6.933499 6.066761 43 H 2.136516 7.994224 4.119914 6.556854 4.579255 44 H 2.813417 5.156331 2.673268 3.645019 2.556163 45 H 4.109556 4.603393 3.784967 2.558644 3.023075 46 H 4.246820 7.427318 6.271320 2.645509 3.063039 47 H 4.425965 8.601981 6.839897 3.873591 2.512081 48 H 3.062081 7.887297 5.749821 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803805 10.085507 7.323683 5.425296 42 H 11.096166 12.249441 13.921826 11.567025 9.485181 43 H 9.734941 11.177525 13.144235 11.543293 9.235506 44 H 6.030365 7.107131 9.061144 8.306129 6.113396 45 H 4.832731 5.528890 7.345071 6.678415 4.606678 46 H 5.806958 6.876195 8.453104 6.377287 4.041494 47 H 5.372178 6.964976 8.864997 7.545904 5.158564 48 H 6.702979 8.111888 9.923968 8.087160 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494496 6.390398 6.054171 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904674 4.824806 48 H 3.557384 5.128039 4.538490 4.413757 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609181522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000031 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000121 0.000000771 0.000000352 2 9 0.000000257 0.000001139 0.000000712 3 9 -0.000000530 0.000000329 -0.000000093 4 8 -0.000000098 -0.000000039 -0.000000225 5 7 0.000000617 -0.000000140 0.000000277 6 7 0.000000942 -0.000000656 0.000000265 7 7 0.000000988 -0.000000576 0.000000397 8 7 -0.000000201 0.000000016 0.000000041 9 7 -0.000000359 -0.000002104 -0.000001121 10 6 0.000000942 -0.000000804 0.000000147 11 6 0.000001084 -0.000000022 0.000000463 12 6 0.000000486 0.000000082 0.000000352 13 6 0.000000070 0.000000389 0.000000235 14 6 -0.000000214 0.000000649 0.000000170 15 6 -0.000000644 0.000000812 0.000000015 16 6 -0.000000075 0.000000418 0.000000159 17 6 0.000000048 0.000000305 0.000000066 18 6 -0.000000118 -0.000000020 -0.000000128 19 6 -0.000000540 -0.000001629 -0.000001155 20 6 -0.000000207 -0.000000455 -0.000000319 21 6 -0.000000021 -0.000000615 -0.000000350 22 6 0.000000083 -0.000001101 -0.000000552 23 6 -0.000000281 -0.000001322 -0.000000682 24 6 -0.000000503 -0.000001168 -0.000000695 25 6 -0.000000395 -0.000000773 -0.000000527 26 6 -0.000000047 0.000000496 0.000000356 27 6 -0.000000080 0.000000292 -0.000000121 28 6 -0.000000342 0.000000561 0.000000018 29 6 -0.000000131 0.000000873 0.000000401 30 6 0.000000178 0.000001076 0.000000413 31 6 0.000000013 0.000001018 0.000000384 32 1 0.000001046 -0.000001174 0.000000065 33 1 0.000000914 0.000000181 0.000000624 34 1 -0.000000200 -0.000000191 -0.000000082 35 1 -0.000000074 0.000000982 0.000000397 36 1 0.000000060 0.000000314 0.000000164 37 1 0.000000147 -0.000000400 -0.000000113 38 1 0.000000046 -0.000001139 -0.000000516 39 1 -0.000000661 -0.000001362 -0.000000965 40 1 -0.000000551 -0.000000625 -0.000000587 41 1 -0.000000341 0.000000012 -0.000000164 42 1 -0.000000186 0.000001017 0.000000406 43 1 0.000000195 0.000001386 0.000000763 44 1 0.000000638 0.000000501 0.000000548 45 1 0.000000549 0.000000056 0.000000381 46 1 -0.000000830 0.000000547 -0.000000225 47 1 -0.000000837 0.000001062 0.000000016 48 1 -0.000000720 0.000001030 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000047 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.09D-11 DEPred=-1.00D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.81669804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-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 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.675604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979600 6.699422 2 9 0 -1.992927 10.817310 2.790000 3 9 0 2.391729 9.344675 -0.041136 4 8 0 1.083766 8.428161 4.480961 5 7 0 1.110808 11.214838 5.090538 6 7 0 2.125984 10.941473 5.938220 7 7 0 2.680485 12.652128 4.565146 8 7 0 -0.489387 7.380078 6.492346 9 7 0 3.766335 4.199553 11.972101 10 6 0 3.039760 11.828166 5.583316 11 6 0 1.458905 12.232388 4.281691 12 6 0 -0.109655 10.439069 5.114311 13 6 0 -0.053139 9.196321 4.182763 14 6 0 -1.352559 8.344640 4.379810 15 6 0 -1.369924 7.119543 3.456019 16 6 0 -1.475388 7.895765 5.810363 17 6 0 -2.183656 7.277682 8.054403 18 6 0 -0.864064 7.030346 7.772206 19 6 0 2.981156 4.681602 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362736 10.063661 22 6 0 0.820025 5.786843 10.912813 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265848 5.345427 9.012161 25 6 0 1.325409 5.920730 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709078 0.659854 29 6 0 0.339656 10.492830 0.044277 30 6 0 -0.778884 10.860408 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997562 11.885222 6.083290 33 1 0 0.800373 12.633065 3.523751 34 1 0 0.898006 7.980125 5.330226 35 1 0 -2.210836 8.979658 4.144127 36 1 0 -2.733848 7.070066 8.960986 37 1 0 -1.020658 6.776126 10.485703 38 1 0 0.630847 5.739569 11.979781 39 1 0 3.190758 4.948357 8.607659 40 1 0 1.513871 5.969548 7.105300 41 1 0 1.961107 8.671649 2.422046 42 1 0 0.462840 10.805722 -0.986422 43 1 0 -1.565310 11.471708 0.356971 44 1 0 -0.941797 11.087775 4.836467 45 1 0 -0.251481 10.115226 6.146731 46 1 0 -0.490341 6.497005 3.635660 47 1 0 -2.265407 6.519775 3.637626 48 1 0 -1.371609 7.427552 2.407627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246578 4.795844 0.000000 5 N 5.447151 3.883770 5.610022 2.852698 0.000000 6 N 5.939293 5.185762 6.194600 3.086512 1.350509 7 N 7.633129 5.325268 5.678068 4.516469 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385325 9 N 9.349188 12.699401 13.140765 9.010799 10.179487 10 C 7.219428 5.844004 6.182405 4.074448 2.083232 11 C 6.595974 4.017802 5.281655 3.827869 1.345665 12 C 4.088685 3.015327 5.833803 2.422631 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715533 3.808568 5.597440 2.963711 5.059360 16 C 1.737196 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525983 4.976860 5.927831 18 C 2.543211 6.359073 8.775228 4.071883 5.348031 19 C 8.188815 11.582903 12.241453 7.976193 9.179796 20 C 3.982842 7.642765 9.471577 4.748525 6.060818 21 C 4.699233 8.734562 10.828687 6.071161 7.054548 22 C 6.073792 9.959839 11.624003 6.958078 7.965336 23 C 6.764638 10.225717 11.203593 6.762862 8.012625 24 C 6.297180 9.316327 9.898081 5.606455 7.152847 25 C 4.981849 7.997022 8.961802 4.468603 6.129293 26 C 5.268035 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844186 3.617350 2.352989 4.949820 5.155650 30 C 6.931966 2.343692 3.610253 4.800010 4.714660 31 C 5.611591 1.354404 4.068872 3.688158 3.682265 32 H 8.007343 6.918970 6.822146 4.796763 3.125431 33 H 6.776527 3.411434 5.104345 4.321779 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250554 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257539 10.605829 6.040632 6.851342 37 H 4.423418 8.746446 11.360289 6.573793 7.304321 38 H 6.770047 10.822186 12.672803 7.979096 8.813092 39 H 7.122440 9.755017 9.734872 5.794661 7.480984 40 H 4.926427 7.377008 7.951961 3.621730 5.633365 41 H 6.560961 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597852 5.994215 6.125086 43 H 7.374415 2.555528 4.510091 5.769582 5.443735 44 H 4.150503 2.316474 6.159692 3.361969 2.072169 45 H 3.497455 3.846193 6.772740 2.721004 2.044632 46 H 4.208452 4.651660 5.471232 2.630914 5.190211 47 H 3.463495 4.388796 6.572844 3.945898 5.962667 48 H 4.611367 3.467378 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446449 0.000000 9 N 9.195214 11.291062 7.632472 0.000000 10 C 1.321805 1.358184 5.750365 9.976984 0.000000 11 C 2.203530 1.322417 5.676949 11.357512 2.087278 12 C 2.435020 3.603345 3.376478 10.049087 3.473956 13 C 3.297843 4.422842 2.970391 10.011487 4.295834 14 C 4.612206 5.903749 2.477550 10.051254 5.733746 15 C 5.743678 6.945896 3.172145 10.364900 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039420 8.044840 2.306741 7.760517 7.355083 18 C 5.253647 7.379262 1.378673 6.862441 6.561262 19 C 8.261975 10.414793 6.486624 1.163221 9.128229 20 C 5.644379 7.883939 2.462905 5.393101 6.870770 21 C 6.556397 8.807963 3.732661 4.832395 7.737512 22 C 7.281643 9.533433 4.877857 3.510316 8.356336 23 C 7.207985 9.424044 5.089847 2.592209 8.192315 24 C 6.386266 8.563629 4.252127 3.510803 7.374403 25 C 5.553194 7.756056 2.871233 4.833460 6.673635 26 C 4.022934 4.382451 4.426895 11.345024 4.658955 27 C 4.396833 4.502877 5.181691 11.508515 4.787239 28 C 5.482392 5.080284 6.531170 12.821387 5.634363 29 C 6.175015 5.529947 7.207921 13.914757 6.305128 30 C 5.915495 5.427850 6.690447 13.789892 6.207699 31 C 4.908430 4.873103 5.365947 12.571720 5.433823 32 H 2.101074 2.151185 6.371527 9.685095 1.081949 33 H 3.232397 2.149346 6.170082 12.300231 3.147146 34 H 3.262999 5.058675 1.906682 8.162998 4.411188 35 H 5.086796 6.131013 3.322074 10.947746 6.144430 36 H 6.909623 8.932964 3.350806 7.717450 8.208698 37 H 6.923227 9.125725 4.073562 5.635904 8.126715 38 H 8.111455 10.342210 5.835935 3.493278 9.153613 39 H 6.646585 8.714952 4.891961 3.494491 7.516730 40 H 5.143617 7.243636 2.525540 5.647320 6.242450 41 H 4.188408 4.577619 4.923456 10.698694 4.595729 42 H 7.122860 6.256762 8.280926 14.915692 7.130734 43 H 6.712462 6.093349 7.452642 14.704487 6.974842 44 H 3.262905 3.954965 4.085784 10.978679 4.118102 45 H 2.525570 4.187327 2.767143 9.223501 3.752848 46 H 5.648029 6.985959 2.990063 9.638145 6.684029 47 H 6.642926 7.932711 3.470417 10.546507 7.753033 48 H 6.086533 6.954894 4.179174 11.326853 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214618 4.789571 4.817663 3.915578 4.672505 18 C 6.681402 4.387817 4.270030 3.670743 4.346645 19 C 10.395033 8.971954 8.927800 8.919857 9.263326 20 C 7.400799 5.369039 5.282671 4.933504 5.478244 21 C 8.387330 6.411907 6.528205 6.146267 6.769019 22 C 9.269575 7.492006 7.594771 7.344562 7.885160 23 C 9.276125 7.683365 7.628819 7.543307 7.934233 24 C 8.393970 6.839696 6.597739 6.599001 6.872920 25 C 7.415412 5.641229 5.342552 5.237038 5.562483 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752902 3.588085 2.534632 3.622768 3.664270 28 C 4.416897 4.729875 3.809715 4.770088 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601943 4.874274 5.925681 34 H 4.415402 2.666160 1.923663 2.470062 3.065413 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131701 5.747477 5.876953 4.951735 5.671632 37 H 8.626053 6.564978 6.820593 6.312870 7.046728 38 H 10.104602 8.352744 8.556312 8.275256 8.863517 39 H 8.646990 7.296858 6.938860 7.074686 7.214795 40 H 6.870150 5.155240 4.626966 4.613652 4.791244 41 H 4.048376 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012777 5.081098 4.701141 5.099711 5.346364 44 H 2.716852 1.091089 2.189667 2.811059 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091923 4.227434 2.788686 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371908 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028506 2.502836 3.717684 1.403242 22 C 5.979254 4.406269 3.774370 2.452344 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865289 6.247887 5.756033 10.290125 6.762853 27 C 4.871988 7.236015 6.550082 10.519082 7.365224 28 C 6.126773 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992574 8.553282 12.906812 9.546379 30 C 5.875479 8.224540 7.967912 12.730614 9.097340 31 C 4.534388 6.862917 6.616150 11.491485 7.769957 32 H 6.778159 7.957522 7.075144 8.929980 7.175060 33 H 5.731465 7.623081 7.225662 11.307630 8.093143 34 H 2.422942 4.172673 3.157568 7.099720 3.771668 35 H 2.119445 4.264706 4.333194 9.802783 5.702967 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828993 2.741412 2.729874 4.583036 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675959 3.408625 40 H 3.784554 4.035309 2.687867 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752243 6.897214 42 H 7.643354 10.059201 9.629523 13.923766 10.616396 43 H 6.521881 8.787643 8.671975 13.627037 9.876250 44 H 3.379662 5.139468 5.008727 9.885162 6.130625 45 H 2.556775 3.927361 3.540327 8.132678 4.485839 46 H 2.766980 4.796047 4.187498 8.573707 5.083855 47 H 2.690402 4.482078 4.395361 9.435930 5.582075 48 H 3.436364 5.706834 5.403155 10.241445 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077170 9.030878 7.922157 6.712045 27 C 8.697867 9.605002 9.358669 8.136347 7.052402 28 C 10.081114 10.988208 10.717047 9.472530 8.413230 29 C 10.846586 11.853360 11.708249 10.518028 9.377290 30 C 10.332272 11.439213 11.457121 10.361454 9.131466 31 C 8.978950 10.109905 10.189645 9.146671 7.884836 32 H 7.950981 8.403051 8.135534 7.371976 6.861321 33 H 9.105893 10.073201 10.138295 9.240125 8.181449 34 H 5.102804 5.998487 5.846028 4.729616 3.535353 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932184 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247258 9.039763 8.662337 7.388249 6.405633 42 H 11.923643 12.919309 12.745113 11.534180 10.415444 43 H 11.065154 12.224292 12.324938 11.274812 10.012105 44 H 7.095101 8.253841 8.567158 7.791018 6.554654 45 H 5.426174 6.526758 6.825630 6.107258 4.917475 46 H 6.440608 7.428213 7.307457 6.150566 4.919984 47 H 6.779515 7.936336 8.091870 7.127200 5.814824 48 H 7.831912 8.934952 8.934951 7.822160 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626961 5.615414 6.434898 7.196438 7.206173 33 H 3.175274 3.709768 4.123665 4.110914 3.623973 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302169 8.312332 9.600642 10.033416 9.220822 37 H 8.340635 9.143672 10.514306 11.166365 10.527558 38 H 10.055494 10.628998 12.014576 12.850468 12.390211 39 H 8.144265 8.173412 9.454855 10.592520 10.577955 40 H 5.893167 6.116861 7.454674 8.467403 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042235 4.992267 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861100 8.762349 8.544074 5.215457 5.207899 37 H 9.150494 8.406345 9.278397 5.631148 6.818186 38 H 11.044660 9.158189 10.911162 7.021969 8.942640 39 H 9.440855 7.425865 9.519181 5.018954 8.084042 40 H 7.126627 6.496802 7.598621 2.751836 5.630520 41 H 3.369662 5.280048 4.272456 3.172680 4.523886 42 H 3.390750 7.977494 4.877988 6.933499 6.066761 43 H 2.136516 7.994202 4.119915 6.556855 4.579254 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109558 4.603398 3.784962 2.558643 3.023080 46 H 4.246822 7.427317 6.271339 2.645507 3.063039 47 H 4.425966 8.601981 6.839904 3.873590 2.512080 48 H 3.062083 7.887288 5.749836 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803777 10.085484 7.323712 5.425333 42 H 11.096165 12.249410 13.921801 11.567051 9.485211 43 H 9.734938 11.177493 13.144209 11.543316 9.235533 44 H 6.030348 7.107067 9.061096 8.306164 6.113441 45 H 4.832720 5.528824 7.345022 6.678451 4.606731 46 H 5.806964 6.876208 8.453114 6.377271 4.041470 47 H 5.372189 6.965003 8.865019 7.545881 5.158533 48 H 6.702985 8.111894 9.923973 8.087150 5.702622 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054174 4.766646 4.410675 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128041 4.538492 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775214 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609104529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000035 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000199 0.000000729 0.000000347 2 9 0.000000401 0.000001096 0.000000644 3 9 -0.000000422 0.000000289 -0.000000179 4 8 -0.000000222 -0.000000064 0.000000019 5 7 0.000000834 -0.000000217 0.000000447 6 7 0.000000551 -0.000000526 0.000000039 7 7 0.000001231 -0.000000491 0.000000365 8 7 -0.000000147 0.000000125 -0.000000251 9 7 -0.000000421 -0.000002075 -0.000001182 10 6 0.000001024 -0.000000795 0.000000229 11 6 0.000000744 -0.000000277 0.000000471 12 6 0.000000575 0.000000327 0.000000386 13 6 -0.000000020 0.000000247 0.000000090 14 6 -0.000000172 0.000000673 0.000000218 15 6 -0.000000719 0.000000858 -0.000000032 16 6 -0.000000309 0.000000539 0.000000112 17 6 -0.000000130 0.000000315 0.000000183 18 6 -0.000000158 -0.000000042 -0.000000054 19 6 -0.000000320 -0.000001742 -0.000000934 20 6 -0.000000159 -0.000000483 -0.000000355 21 6 -0.000000036 -0.000000662 -0.000000174 22 6 -0.000000205 -0.000001005 -0.000000496 23 6 -0.000000224 -0.000001349 -0.000000775 24 6 -0.000000423 -0.000001144 -0.000000780 25 6 -0.000000375 -0.000000710 -0.000000618 26 6 -0.000000001 0.000000562 0.000000050 27 6 -0.000000417 0.000000364 0.000000183 28 6 -0.000000218 0.000000467 0.000000103 29 6 -0.000000135 0.000000913 0.000000245 30 6 -0.000000069 0.000001122 0.000000698 31 6 0.000000222 0.000000806 0.000000564 32 1 0.000001080 -0.000001171 0.000000093 33 1 0.000000972 0.000000200 0.000000613 34 1 -0.000000137 -0.000000095 -0.000000259 35 1 0.000000010 0.000000930 0.000000430 36 1 -0.000000010 0.000000317 0.000000161 37 1 0.000000147 -0.000000477 -0.000000114 38 1 0.000000023 -0.000001182 -0.000000499 39 1 -0.000000614 -0.000001335 -0.000000984 40 1 -0.000000505 -0.000000608 -0.000000570 41 1 -0.000000379 0.000000048 -0.000000206 42 1 -0.000000172 0.000001048 0.000000304 43 1 0.000000184 0.000001415 0.000000705 44 1 0.000000700 0.000000441 0.000000662 45 1 0.000000563 0.000000062 0.000000283 46 1 -0.000000825 0.000000538 -0.000000229 47 1 -0.000000800 0.000001055 -0.000000003 48 1 -0.000000717 0.000000967 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000618 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 0.000000052 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= 8.64D-12 DEPred=-1.68D-11 R=-5.16D-01 Trust test=-5.16D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.59087444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 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0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000033 0.000004 NO Predicted change in Energy=-2.037568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083763 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090536 6 7 0 2.125980 10.941474 5.938236 7 7 0 2.680518 12.652098 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766342 4.199563 11.972101 10 6 0 3.039770 11.828151 5.583329 11 6 0 1.458937 12.232366 4.281674 12 6 0 -0.109652 10.439078 5.114306 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344649 4.379815 15 6 0 -1.369935 7.119551 3.456025 16 6 0 -1.475390 7.895775 5.810368 17 6 0 -2.183658 7.277683 8.054405 18 6 0 -0.864065 7.030350 7.772209 19 6 0 2.981161 4.681609 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110614 6.362683 10.063655 22 6 0 0.820001 5.786791 10.912807 23 6 0 2.016300 5.273472 10.389818 24 6 0 2.265876 5.345489 9.012169 25 6 0 1.325435 5.920789 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997566 11.885206 6.083315 33 1 0 0.800420 12.633036 3.523718 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070065 8.960987 37 1 0 -1.020707 6.776024 10.485695 38 1 0 0.630802 5.739473 11.979769 39 1 0 3.190808 4.948463 8.607672 40 1 0 1.513918 5.969648 7.105315 41 1 0 1.961097 8.671641 2.422041 42 1 0 0.462828 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251482 10.115237 6.146727 46 1 0 -0.490352 6.497011 3.635664 47 1 0 -2.265419 6.519785 3.637637 48 1 0 -1.371624 7.427557 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939288 5.185770 6.194629 3.086518 1.350509 7 N 7.633137 5.325282 5.678063 4.516450 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140763 9.010799 10.179479 10 C 7.219427 5.844016 6.182428 4.074443 2.083232 11 C 6.595988 4.017814 5.281637 3.827847 1.345665 12 C 4.088694 3.015326 5.833804 2.422630 1.446345 13 C 4.036802 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715527 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543211 6.359077 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241452 7.976193 9.179788 20 C 3.982842 7.642768 9.471577 4.748526 6.060818 21 C 4.699232 8.734583 10.828703 6.071181 7.054587 22 C 6.073791 9.959857 11.624016 6.958095 7.965367 23 C 6.764639 10.225720 11.203592 6.762863 8.012620 24 C 6.297183 9.316313 9.898064 5.606437 7.152803 25 C 4.981853 7.997007 8.961784 4.468581 6.129245 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688157 3.682272 32 H 8.007337 6.918983 6.822180 4.796762 3.125431 33 H 6.776550 3.411447 5.104301 4.321751 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257544 10.605828 6.040635 6.851350 37 H 4.423415 8.746484 11.360319 6.573826 7.304394 38 H 6.770045 10.822214 12.672827 7.979121 8.813146 39 H 7.122443 9.754992 9.734839 5.794628 7.480910 40 H 4.926434 7.376978 7.951924 3.621681 5.633277 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651657 5.471226 2.630916 5.190208 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195199 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976957 0.000000 11 C 2.203530 1.322417 5.676941 11.357496 2.087278 12 C 2.435019 3.603345 3.376480 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364903 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261960 10.414768 6.486625 1.163221 9.128203 20 C 5.644370 7.883929 2.462906 5.393102 6.870756 21 C 6.556430 8.808000 3.732667 4.832395 7.737544 22 C 7.281669 9.533461 4.877862 3.510316 8.356360 23 C 7.207972 9.424023 5.089848 2.592209 8.192292 24 C 6.386211 8.563559 4.252124 3.510804 7.374332 25 C 5.553135 7.755988 2.871228 4.833460 6.673564 26 C 4.022951 4.382451 4.426895 11.345025 4.658967 27 C 4.396856 4.502871 5.181690 11.508515 4.787254 28 C 5.482418 5.080283 6.531170 12.821387 5.634385 29 C 6.175039 5.529955 7.207921 13.914757 6.305152 30 C 5.915514 5.427863 6.690447 13.789893 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371511 9.685060 1.081949 33 H 3.232396 2.149346 6.170076 12.300217 3.147146 34 H 3.262997 5.058655 1.906682 8.163000 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909617 8.932972 3.350807 7.717456 8.208696 37 H 6.923293 9.125804 4.073572 5.635902 8.126786 38 H 8.111504 10.342267 5.835941 3.493278 9.153665 39 H 6.646498 8.714842 4.891956 3.494492 7.516620 40 H 5.143515 7.243521 2.525530 5.647320 6.242333 41 H 4.188431 4.577605 4.923454 10.698693 4.595741 42 H 7.122885 6.256772 8.280926 14.915692 7.130760 43 H 6.712478 6.093367 7.452643 14.704488 6.974863 44 H 3.262901 3.954970 4.085790 10.978685 4.118102 45 H 2.525562 4.187328 2.767145 9.223508 3.752843 46 H 5.648034 6.985946 2.990065 9.638148 6.684027 47 H 6.642927 7.932706 3.470417 10.546509 7.753032 48 H 6.086543 6.954891 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789583 4.817667 3.915578 4.672500 18 C 6.681404 4.387826 4.270033 3.670743 4.346643 19 C 10.395019 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387370 6.411946 6.528227 6.146273 6.769012 22 C 9.269607 7.492039 7.594789 7.344567 7.885155 23 C 9.276113 7.683370 7.628821 7.543309 7.934235 24 C 8.393915 6.839672 6.597724 6.598998 6.872929 25 C 7.415357 5.641201 5.342533 5.237033 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747489 5.876958 4.951734 5.671625 37 H 8.626133 6.565043 6.820630 6.312882 7.046717 38 H 10.104659 8.352792 8.556339 8.275264 8.863508 39 H 8.646900 7.296814 6.938831 7.074679 7.214809 40 H 6.870051 5.155181 4.626926 4.613642 4.791263 41 H 4.048353 3.828855 2.726278 3.862660 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597317 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764677 2.452392 2.425339 25 C 4.161962 3.764133 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529386 7.903098 11.853123 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534389 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929946 7.175039 33 H 5.731467 7.623100 7.225668 11.307618 8.093144 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268946 9.752242 6.897214 42 H 7.643354 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787646 8.671979 13.627038 9.876253 44 H 3.379671 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132686 4.485849 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482068 4.395356 9.435932 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030880 7.922141 6.712027 27 C 8.697885 9.605018 9.358669 8.136330 7.052383 28 C 10.081131 10.988224 10.717047 9.472513 8.413212 29 C 10.846605 11.853376 11.708249 10.518012 9.377273 30 C 10.332291 11.439230 11.457123 10.361439 9.131450 31 C 8.978971 10.109923 10.189647 9.146657 7.884820 32 H 7.951007 8.403070 8.135503 7.371895 6.861242 33 H 9.105937 10.073237 10.138287 9.240075 8.181399 34 H 5.102822 5.998502 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247275 9.039777 8.662336 7.388231 6.405613 42 H 11.923661 12.919324 12.745114 11.534165 10.415427 43 H 11.065174 12.224310 12.324941 11.274798 10.012090 44 H 7.095143 8.253877 8.567167 7.790999 6.554632 45 H 5.426217 6.526794 6.825638 6.107237 4.917448 46 H 6.440600 7.428207 7.307459 6.150578 4.919996 47 H 6.779497 7.936321 8.091870 7.127215 5.814841 48 H 7.831908 8.934949 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626978 5.615437 6.434929 7.196469 7.206199 33 H 3.175251 3.709730 4.123626 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340671 9.143705 10.514338 11.166399 10.527593 38 H 10.055521 10.629023 12.014601 12.850494 12.390238 39 H 8.144235 8.173380 9.454824 10.592491 10.577927 40 H 5.893130 6.116822 7.454638 8.467369 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207898 37 H 9.150530 8.406411 9.278481 5.631178 6.818200 38 H 11.044688 9.158237 10.911223 7.021991 8.942649 39 H 9.440827 7.425742 9.519097 5.018926 8.084033 40 H 7.126593 6.496677 7.598529 2.751787 5.630509 41 H 3.369662 5.280069 4.272413 3.172680 4.523885 42 H 3.390750 7.977528 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579255 44 H 2.813417 5.156330 2.673270 3.645019 2.556164 45 H 4.109555 4.603392 3.784968 2.558644 3.023074 46 H 4.246819 7.427318 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512081 48 H 3.062081 7.887298 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803807 10.085507 7.323678 5.425291 42 H 11.096166 12.249443 13.921827 11.567021 9.485178 43 H 9.734941 11.177528 13.144236 11.543290 9.235503 44 H 6.030367 7.107137 9.061147 8.306125 6.113392 45 H 4.832732 5.528896 7.345074 6.678410 4.606673 46 H 5.806958 6.876194 8.453103 6.377289 4.041496 47 H 5.372178 6.964974 8.864996 7.545907 5.158568 48 H 6.702979 8.111887 9.923967 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610158364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000037 -0.000007 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 357. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000143 0.000000782 0.000000311 2 9 0.000000267 0.000001136 0.000000704 3 9 -0.000000512 0.000000326 -0.000000115 4 8 -0.000000125 -0.000000040 -0.000000234 5 7 0.000000724 -0.000000034 0.000000232 6 7 0.000000909 -0.000000660 0.000000239 7 7 0.000000931 -0.000000491 0.000000286 8 7 -0.000000268 0.000000043 0.000000029 9 7 -0.000000413 -0.000002071 -0.000001167 10 6 0.000000941 -0.000000925 0.000000264 11 6 0.000001001 -0.000000099 0.000000494 12 6 0.000000493 0.000000051 0.000000367 13 6 0.000000087 0.000000443 0.000000184 14 6 -0.000000229 0.000000650 0.000000200 15 6 -0.000000621 0.000000811 0.000000008 16 6 -0.000000011 0.000000424 0.000000140 17 6 0.000000070 0.000000310 0.000000053 18 6 -0.000000097 -0.000000060 -0.000000062 19 6 -0.000000326 -0.000001763 -0.000000971 20 6 -0.000000212 -0.000000456 -0.000000293 21 6 -0.000000009 -0.000000608 -0.000000396 22 6 0.000000025 -0.000001076 -0.000000547 23 6 -0.000000416 -0.000001243 -0.000000769 24 6 -0.000000508 -0.000001150 -0.000000793 25 6 -0.000000405 -0.000000779 -0.000000505 26 6 -0.000000038 0.000000493 0.000000348 27 6 -0.000000132 0.000000314 -0.000000089 28 6 -0.000000332 0.000000531 0.000000080 29 6 -0.000000136 0.000000892 0.000000357 30 6 0.000000149 0.000001089 0.000000419 31 6 0.000000056 0.000000977 0.000000451 32 1 0.000001072 -0.000001155 0.000000069 33 1 0.000000951 0.000000171 0.000000644 34 1 -0.000000201 -0.000000188 -0.000000075 35 1 -0.000000072 0.000000972 0.000000394 36 1 0.000000073 0.000000303 0.000000180 37 1 0.000000139 -0.000000403 -0.000000114 38 1 0.000000056 -0.000001159 -0.000000502 39 1 -0.000000638 -0.000001363 -0.000000950 40 1 -0.000000550 -0.000000613 -0.000000591 41 1 -0.000000334 0.000000018 -0.000000186 42 1 -0.000000184 0.000001016 0.000000400 43 1 0.000000194 0.000001388 0.000000756 44 1 0.000000644 0.000000497 0.000000537 45 1 0.000000541 0.000000066 0.000000383 46 1 -0.000000841 0.000000547 -0.000000231 47 1 -0.000000845 0.000001057 0.000000017 48 1 -0.000000722 0.000001027 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000038 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 3.00D-11 DEPred=-2.04D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.43309391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 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0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000024 0.000004 NO Predicted change in Energy=-1.088140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344670 -0.041138 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680493 12.652122 4.565142 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766336 4.199553 11.972101 10 6 0 3.039763 11.828164 5.583317 11 6 0 1.458912 12.232384 4.281686 12 6 0 -0.109654 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182763 14 6 0 -1.352560 8.344642 4.379812 15 6 0 -1.369926 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110595 6.362721 10.063659 22 6 0 0.820018 5.786827 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265855 5.345443 9.012163 25 6 0 1.325416 5.920747 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659853 29 6 0 0.339653 10.492826 0.044275 30 6 0 -0.778886 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885220 6.083293 33 1 0 0.800383 12.633059 3.523743 34 1 0 0.898006 7.980127 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020672 6.776097 10.485701 38 1 0 0.630834 5.739541 11.979778 39 1 0 3.190772 4.948385 8.607663 40 1 0 1.513884 5.969576 7.105305 41 1 0 1.961105 8.671647 2.422045 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087778 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447153 3.883772 5.610024 2.852696 0.000000 6 N 5.939292 5.185764 6.194607 3.086513 1.350509 7 N 7.633131 5.325270 5.678067 4.516465 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385324 9 N 9.349188 12.699402 13.140765 9.010799 10.179488 10 C 7.219428 5.844006 6.182410 4.074447 2.083232 11 C 6.595977 4.017803 5.281651 3.827864 1.345665 12 C 4.088687 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775228 4.071884 5.348033 19 C 8.188816 11.582904 12.241453 7.976194 9.179796 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699233 8.734568 10.828692 6.071167 7.054560 22 C 6.073791 9.959845 11.624007 6.958084 7.965347 23 C 6.764638 10.225718 11.203593 6.762863 8.012626 24 C 6.297181 9.316323 9.898077 5.606451 7.152837 25 C 4.981850 7.997018 8.961797 4.468597 6.129281 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800009 4.714661 31 C 5.611591 1.354404 4.068872 3.688158 3.682266 32 H 8.007343 6.918972 6.822153 4.796763 3.125431 33 H 6.776532 3.411436 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605828 6.040633 6.851345 37 H 4.423417 8.746457 11.360298 6.573803 7.304343 38 H 6.770047 10.822195 12.672811 7.979104 8.813110 39 H 7.122441 9.755010 9.734863 5.794652 7.480966 40 H 4.926429 7.376999 7.951950 3.621717 5.633341 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125088 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463492 4.388796 6.572842 3.945899 5.962667 48 H 4.611366 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195213 11.291060 7.632472 0.000000 10 C 1.321805 1.358184 5.750363 9.976982 0.000000 11 C 2.203530 1.322417 5.676948 11.357512 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039420 8.044842 2.306741 7.760518 7.355083 18 C 5.253647 7.379262 1.378673 6.862441 6.561261 19 C 8.261974 10.414791 6.486625 1.163221 9.128227 20 C 5.644379 7.883939 2.462905 5.393102 6.870769 21 C 6.556409 8.807976 3.732663 4.832395 7.737525 22 C 7.281654 9.533444 4.877859 3.510316 8.356347 23 C 7.207985 9.424042 5.089847 2.592209 8.192313 24 C 6.386254 8.563614 4.252126 3.510803 7.374387 25 C 5.553180 7.756040 2.871232 4.833460 6.673618 26 C 4.022938 4.382451 4.426895 11.345025 4.658957 27 C 4.396838 4.502876 5.181691 11.508516 4.787242 28 C 5.482398 5.080284 6.531170 12.821388 5.634368 29 C 6.175020 5.529948 7.207921 13.914758 6.305133 30 C 5.915499 5.427853 6.690447 13.789893 6.207703 31 C 4.908433 4.873105 5.365947 12.571721 5.433826 32 H 2.101074 2.151185 6.371525 9.685092 1.081949 33 H 3.232397 2.149346 6.170081 12.300230 3.147146 34 H 3.262999 5.058671 1.906682 8.162999 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932967 3.350806 7.717452 8.208699 37 H 6.923249 9.125750 4.073565 5.635903 8.126738 38 H 8.111472 10.342230 5.835937 3.493278 9.153632 39 H 6.646563 8.714925 4.891960 3.494491 7.516703 40 H 5.143590 7.243606 2.525537 5.647320 6.242420 41 H 4.188413 4.577616 4.923456 10.698694 4.595731 42 H 7.122866 6.256764 8.280926 14.915693 7.130739 43 H 6.712465 6.093353 7.452642 14.704488 6.974846 44 H 3.262904 3.954966 4.085785 10.978681 4.118101 45 H 2.525568 4.187327 2.767144 9.223503 3.752847 46 H 5.648030 6.985956 2.990063 9.638145 6.684029 47 H 6.642926 7.932710 3.470417 10.546507 7.753033 48 H 6.086535 6.954893 4.179174 11.326853 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346645 19 C 10.395033 8.971956 8.927801 8.919857 9.263326 20 C 7.400800 5.369041 5.282672 4.933504 5.478243 21 C 8.387343 6.411919 6.528212 6.146268 6.769016 22 C 9.269586 7.492016 7.594776 7.344563 7.885158 23 C 9.276124 7.683367 7.628820 7.543307 7.934232 24 C 8.393958 6.839690 6.597736 6.599000 6.872922 25 C 7.415399 5.641222 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626077 6.564997 6.820604 6.312873 7.046725 38 H 10.104620 8.352758 8.556320 8.275258 8.863514 39 H 8.646968 7.296846 6.938852 7.074684 7.214798 40 H 6.870125 5.155224 4.626955 4.613649 4.791248 41 H 4.048371 3.828854 2.726278 3.862662 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081097 4.701141 5.099711 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290126 6.762853 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224540 7.967912 12.730615 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778157 7.957522 7.075143 8.929977 7.175058 33 H 5.731465 7.623085 7.225664 11.307629 8.093144 34 H 2.422942 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139472 5.008730 9.885165 6.130628 45 H 2.556775 3.927364 3.540330 8.132681 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083855 47 H 2.690402 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030879 7.922153 6.712040 27 C 8.697873 9.605007 9.358669 8.136343 7.052397 28 C 10.081119 10.988213 10.717047 9.472526 8.413225 29 C 10.846592 11.853365 11.708249 10.518024 9.377285 30 C 10.332278 11.439218 11.457122 10.361450 9.131461 31 C 8.978956 10.109910 10.189646 9.146668 7.884832 32 H 7.950993 8.403062 8.135531 7.371959 6.861303 33 H 9.105906 10.073213 10.138295 9.240114 8.181437 34 H 5.102809 5.998492 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932181 4.252799 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247263 9.039767 8.662337 7.388245 6.405628 42 H 11.923648 12.919313 12.745114 11.534176 10.415439 43 H 11.065159 12.224298 12.324939 11.274809 10.012101 44 H 7.095113 8.253851 8.567161 7.791013 6.554648 45 H 5.426187 6.526769 6.825633 6.107253 4.917468 46 H 6.440605 7.428211 7.307456 6.150569 4.919986 47 H 6.779509 7.936331 8.091868 7.127203 5.814828 48 H 7.831911 8.934951 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434904 7.196444 7.206178 33 H 3.175269 3.709760 4.123657 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340645 9.143682 10.514315 11.166375 10.527568 38 H 10.055502 10.629006 12.014583 12.850476 12.390219 39 H 8.144257 8.173403 9.454847 10.592512 10.577948 40 H 5.893157 6.116850 7.454664 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060392 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042234 4.992263 0.000000 35 H 2.835494 7.123683 4.774897 3.474305 0.000000 36 H 7.861101 8.762348 8.544080 5.215458 5.207899 37 H 9.150504 8.406368 9.278421 5.631156 6.818190 38 H 11.044668 9.158208 10.911181 7.021976 8.942643 39 H 9.440848 7.425835 9.519160 5.018947 8.084039 40 H 7.126617 6.496770 7.598597 2.751822 5.630516 41 H 3.369662 5.280053 4.272447 3.172681 4.523886 42 H 3.390750 7.977501 4.877983 6.933499 6.066761 43 H 2.136516 7.994207 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427318 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887290 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803786 10.085491 7.323703 5.425322 42 H 11.096165 12.249420 13.921809 11.567043 9.485201 43 H 9.734938 11.177503 13.144217 11.543309 9.235525 44 H 6.030352 7.107087 9.061111 8.306154 6.113427 45 H 4.832723 5.528845 7.345037 6.678440 4.606714 46 H 5.806962 6.876204 8.453110 6.377275 4.041477 47 H 5.372186 6.964994 8.865011 7.545887 5.158542 48 H 6.702983 8.111892 9.923971 8.087152 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608963132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000095 0.000000735 0.000000379 2 9 0.000000344 0.000001115 0.000000678 3 9 -0.000000468 0.000000304 -0.000000140 4 8 -0.000000166 -0.000000078 -0.000000025 5 7 0.000000697 -0.000000329 0.000000458 6 7 0.000000672 -0.000000524 0.000000097 7 7 0.000001261 -0.000000579 0.000000483 8 7 -0.000000146 0.000000085 -0.000000166 9 7 -0.000000415 -0.000002073 -0.000001178 10 6 0.000000997 -0.000000700 0.000000112 11 6 0.000000902 -0.000000152 0.000000458 12 6 0.000000530 0.000000285 0.000000385 13 6 -0.000000008 0.000000238 0.000000164 14 6 -0.000000175 0.000000689 0.000000182 15 6 -0.000000705 0.000000841 -0.000000021 16 6 -0.000000192 0.000000486 0.000000150 17 6 -0.000000101 0.000000294 0.000000185 18 6 -0.000000171 0.000000003 -0.000000141 19 6 -0.000000349 -0.000001733 -0.000000961 20 6 -0.000000165 -0.000000490 -0.000000323 21 6 -0.000000054 -0.000000647 -0.000000242 22 6 -0.000000180 -0.000001019 -0.000000487 23 6 -0.000000219 -0.000001351 -0.000000750 24 6 -0.000000420 -0.000001148 -0.000000790 25 6 -0.000000413 -0.000000697 -0.000000615 26 6 -0.000000034 0.000000553 0.000000137 27 6 -0.000000288 0.000000332 0.000000068 28 6 -0.000000254 0.000000506 0.000000051 29 6 -0.000000139 0.000000896 0.000000314 30 6 0.000000024 0.000001101 0.000000604 31 6 0.000000151 0.000000882 0.000000475 32 1 0.000001032 -0.000001182 0.000000070 33 1 0.000000916 0.000000206 0.000000573 34 1 -0.000000161 -0.000000107 -0.000000230 35 1 -0.000000022 0.000000957 0.000000415 36 1 0.000000016 0.000000326 0.000000138 37 1 0.000000163 -0.000000467 -0.000000114 38 1 0.000000034 -0.000001176 -0.000000490 39 1 -0.000000613 -0.000001346 -0.000000977 40 1 -0.000000513 -0.000000614 -0.000000560 41 1 -0.000000366 0.000000035 -0.000000188 42 1 -0.000000177 0.000001038 0.000000339 43 1 0.000000189 0.000001405 0.000000727 44 1 0.000000672 0.000000466 0.000000626 45 1 0.000000561 0.000000047 0.000000311 46 1 -0.000000820 0.000000539 -0.000000223 47 1 -0.000000809 0.000001062 0.000000005 48 1 -0.000000718 0.000000987 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000616 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 0.000000033 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= -5.37D-11 DEPred=-1.09D-11 R= 4.93D+00 Trust test= 4.93D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.02174950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.580057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041144 4 8 0 1.083763 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941473 5.938236 7 7 0 2.680518 12.652098 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232366 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262027 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362685 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265875 5.345487 9.012168 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885205 6.083314 33 1 0 0.800419 12.633036 3.523720 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020705 6.776029 10.485695 38 1 0 0.630804 5.739478 11.979770 39 1 0 3.190807 4.948459 8.607671 40 1 0 1.513916 5.969644 7.105314 41 1 0 1.961097 8.671641 2.422041 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497011 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633138 5.325282 5.678063 4.516451 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140763 9.010798 10.179477 10 C 7.219428 5.844016 6.182426 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827848 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715526 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543211 6.359077 8.775228 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179787 20 C 3.982842 7.642768 9.471577 4.748526 6.060817 21 C 4.699232 8.734582 10.828702 6.071180 7.054584 22 C 6.073791 9.959856 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012619 24 C 6.297183 9.316314 9.898064 5.606437 7.152803 25 C 4.981852 7.997008 8.961784 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822178 4.796761 3.125431 33 H 6.776550 3.411447 5.104302 4.321752 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746482 11.360317 6.573825 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754993 9.734840 5.794629 7.480912 40 H 4.926433 7.376979 7.951925 3.621683 5.633280 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208447 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195198 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261959 10.414767 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556427 8.807997 3.732667 4.832395 7.737542 22 C 7.281666 9.533458 4.877861 3.510317 8.356357 23 C 7.207971 9.424022 5.089848 2.592209 8.192291 24 C 6.386211 8.563561 4.252124 3.510804 7.374333 25 C 5.553136 7.755989 2.871228 4.833460 6.673565 26 C 4.022950 4.382451 4.426895 11.345025 4.658967 27 C 4.396855 4.502871 5.181690 11.508515 4.787254 28 C 5.482417 5.080283 6.531170 12.821387 5.634384 29 C 6.175038 5.529955 7.207921 13.914756 6.305151 30 C 5.915513 5.427863 6.690447 13.789892 6.207719 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371511 9.685058 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350807 7.717456 8.208696 37 H 6.923289 9.125800 4.073572 5.635902 8.126782 38 H 8.111500 10.342263 5.835941 3.493278 9.153661 39 H 6.646500 8.714844 4.891956 3.494492 7.516622 40 H 5.143518 7.243524 2.525530 5.647320 6.242336 41 H 4.188430 4.577605 4.923454 10.698692 4.595740 42 H 7.122884 6.256771 8.280926 14.915692 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546510 7.753032 48 H 6.086542 6.954891 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395018 8.971957 8.927801 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411944 6.528226 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276112 7.683369 7.628821 7.543309 7.934235 24 C 8.393916 6.839673 6.597724 6.598998 6.872929 25 C 7.415358 5.641202 5.342534 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874270 5.925668 34 H 4.415383 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747489 5.876957 4.951734 5.671625 37 H 8.626129 6.565040 6.820629 6.312882 7.046718 38 H 10.104656 8.352790 8.556337 8.275263 8.863509 39 H 8.646902 7.296815 6.938832 7.074679 7.214809 40 H 6.870054 5.155183 4.626927 4.613643 4.791263 41 H 4.048354 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764677 2.452392 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546381 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534389 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957513 7.075129 8.929945 7.175039 33 H 5.731467 7.623100 7.225668 11.307617 8.093144 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485848 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482069 4.395357 9.435932 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030880 7.922142 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052384 28 C 10.081130 10.988223 10.717047 9.472513 8.413212 29 C 10.846604 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439229 11.457123 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884821 32 H 7.951005 8.403067 8.135502 7.371896 6.861244 33 H 9.105935 10.073234 10.138286 9.240076 8.181400 34 H 5.102821 5.998501 5.846029 4.729600 3.535333 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662336 7.388231 6.405613 42 H 11.923660 12.919323 12.745113 11.534165 10.415428 43 H 11.065173 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567166 7.791000 6.554633 45 H 5.426215 6.526792 6.825638 6.107238 4.917449 46 H 6.440601 7.428208 7.307460 6.150578 4.919996 47 H 6.779498 7.936323 8.091871 7.127215 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175252 3.709731 4.123628 4.110887 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144236 8.173381 9.454825 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992246 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207898 37 H 9.150528 8.406407 9.278476 5.631176 6.818199 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440828 7.425744 9.519099 5.018927 8.084033 40 H 7.126595 6.496681 7.598532 2.751789 5.630510 41 H 3.369662 5.280068 4.272414 3.172680 4.523885 42 H 3.390750 7.977527 4.877963 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645019 2.556163 45 H 4.109555 4.603393 3.784968 2.558644 3.023074 46 H 4.246819 7.427317 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873591 2.512081 48 H 3.062080 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803806 10.085506 7.323679 5.425293 42 H 11.096166 12.249442 13.921825 11.567022 9.485179 43 H 9.734941 11.177527 13.144235 11.543291 9.235504 44 H 6.030367 7.107134 9.061145 8.306127 6.113394 45 H 4.832732 5.528892 7.345072 6.678412 4.606675 46 H 5.806958 6.876195 8.453104 6.377289 4.041496 47 H 5.372178 6.964975 8.864997 7.545907 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610241518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000022 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3528 3450. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000086 0.000000773 0.000000324 2 9 0.000000288 0.000001126 0.000000697 3 9 -0.000000499 0.000000322 -0.000000125 4 8 -0.000000138 -0.000000041 -0.000000198 5 7 0.000000718 -0.000000046 0.000000239 6 7 0.000000893 -0.000000694 0.000000261 7 7 0.000000934 -0.000000558 0.000000360 8 7 -0.000000241 0.000000049 0.000000001 9 7 -0.000000455 -0.000002047 -0.000001206 10 6 0.000000974 -0.000000832 0.000000189 11 6 0.000000989 -0.000000055 0.000000451 12 6 0.000000477 0.000000095 0.000000366 13 6 0.000000065 0.000000388 0.000000164 14 6 -0.000000215 0.000000655 0.000000193 15 6 -0.000000641 0.000000815 0.000000003 16 6 -0.000000065 0.000000461 0.000000098 17 6 0.000000047 0.000000309 0.000000074 18 6 -0.000000107 -0.000000069 -0.000000027 19 6 -0.000000089 -0.000001905 -0.000000752 20 6 -0.000000199 -0.000000467 -0.000000278 21 6 -0.000000031 -0.000000591 -0.000000441 22 6 -0.000000171 -0.000000988 -0.000000481 23 6 -0.000000459 -0.000001218 -0.000000833 24 6 -0.000000468 -0.000001141 -0.000000975 25 6 -0.000000470 -0.000000738 -0.000000529 26 6 -0.000000035 0.000000515 0.000000291 27 6 -0.000000177 0.000000325 -0.000000047 28 6 -0.000000311 0.000000520 0.000000088 29 6 -0.000000134 0.000000895 0.000000344 30 6 0.000000121 0.000001093 0.000000458 31 6 0.000000087 0.000000943 0.000000477 32 1 0.000001067 -0.000001172 0.000000079 33 1 0.000000950 0.000000166 0.000000658 34 1 -0.000000195 -0.000000174 -0.000000104 35 1 -0.000000058 0.000000966 0.000000403 36 1 0.000000067 0.000000307 0.000000169 37 1 0.000000167 -0.000000410 -0.000000107 38 1 0.000000076 -0.000001159 -0.000000468 39 1 -0.000000612 -0.000001394 -0.000000946 40 1 -0.000000541 -0.000000635 -0.000000577 41 1 -0.000000346 0.000000025 -0.000000188 42 1 -0.000000182 0.000001023 0.000000381 43 1 0.000000188 0.000001394 0.000000749 44 1 0.000000660 0.000000484 0.000000554 45 1 0.000000549 0.000000065 0.000000380 46 1 -0.000000837 0.000000545 -0.000000231 47 1 -0.000000835 0.000001059 0.000000013 48 1 -0.000000721 0.000001019 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000047 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= -1.59D-11 DEPred=-9.58D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.34749579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 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D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.046539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979602 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391730 9.344677 -0.041136 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110807 11.214839 5.090538 6 7 0 2.125984 10.941474 5.938218 7 7 0 2.680482 12.652132 4.565146 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766333 4.199549 11.972102 10 6 0 3.039759 11.828169 5.583315 11 6 0 1.458903 12.232391 4.281691 12 6 0 -0.109656 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344639 4.379810 15 6 0 -1.369922 7.119542 3.456019 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681598 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110587 6.362738 10.063661 22 6 0 0.820026 5.786844 10.912814 23 6 0 2.016295 5.273464 10.389818 24 6 0 2.265846 5.345423 9.012160 25 6 0 1.325407 5.920727 8.171869 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188590 9.284528 1.974892 28 6 0 1.303374 9.709078 0.659854 29 6 0 0.339656 10.492829 0.044277 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997561 11.885226 6.083288 33 1 0 0.800370 12.633067 3.523752 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733847 7.070069 8.960987 37 1 0 -1.020655 6.776131 10.485704 38 1 0 0.630849 5.739572 11.979782 39 1 0 3.190755 4.948350 8.607659 40 1 0 1.513869 5.969543 7.105300 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462840 10.805722 -0.986422 43 1 0 -1.565311 11.471707 0.356971 44 1 0 -0.941798 11.087774 4.836467 45 1 0 -0.251481 10.115226 6.146731 46 1 0 -0.490338 6.497005 3.635661 47 1 0 -2.265405 6.519773 3.637627 48 1 0 -1.371607 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185762 6.194599 3.086512 1.350509 7 N 7.633126 5.325267 5.678069 4.516470 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699402 13.140767 9.010800 10.179491 10 C 7.219426 5.844003 6.182404 4.074449 2.083232 11 C 6.595972 4.017801 5.281656 3.827870 1.345665 12 C 4.088682 3.015327 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976860 5.927830 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188816 11.582905 12.241455 7.976194 9.179800 20 C 3.982842 7.642765 9.471578 4.748526 6.060820 21 C 4.699233 8.734561 10.828687 6.071161 7.054548 22 C 6.073792 9.959839 11.624003 6.958079 7.965337 23 C 6.764638 10.225718 11.203594 6.762863 8.012628 24 C 6.297180 9.316328 9.898083 5.606457 7.152852 25 C 4.981849 7.997023 8.961804 4.468604 6.129297 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918969 6.822144 4.796763 3.125431 33 H 6.776524 3.411433 5.104348 4.321781 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746444 11.360288 6.573792 7.304319 38 H 6.770047 10.822186 12.672804 7.979096 8.813092 39 H 7.122440 9.755019 9.734874 5.794664 7.480990 40 H 4.926427 7.377009 7.951963 3.621733 5.633370 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125086 43 H 7.374414 2.555528 4.510091 5.769582 5.443734 44 H 4.150500 2.316474 6.159692 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190211 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195219 11.291068 7.632473 0.000000 10 C 1.321805 1.358184 5.750366 9.976991 0.000000 11 C 2.203530 1.322417 5.676950 11.357517 2.087278 12 C 2.435020 3.603345 3.376479 10.049090 3.473956 13 C 3.297842 4.422842 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743678 6.945896 3.172144 10.364899 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039419 8.044839 2.306741 7.760518 7.355082 18 C 5.253648 7.379262 1.378673 6.862442 6.561263 19 C 8.261980 10.414799 6.486625 1.163221 9.128235 20 C 5.644381 7.883941 2.462905 5.393102 6.870773 21 C 6.556398 8.807963 3.732661 4.832395 7.737513 22 C 7.281644 9.533434 4.877857 3.510317 8.356338 23 C 7.207989 9.424048 5.089847 2.592210 8.192319 24 C 6.386272 8.563636 4.252127 3.510804 7.374409 25 C 5.553199 7.756062 2.871233 4.833460 6.673641 26 C 4.022934 4.382452 4.426895 11.345026 4.658954 27 C 4.396832 4.502878 5.181691 11.508517 4.787238 28 C 5.482391 5.080284 6.531171 12.821389 5.634363 29 C 6.175014 5.529947 7.207921 13.914759 6.305128 30 C 5.915494 5.427850 6.690447 13.789894 6.207698 31 C 4.908430 4.873103 5.365947 12.571722 5.433823 32 H 2.101074 2.151185 6.371529 9.685103 1.081949 33 H 3.232397 2.149346 6.170083 12.300235 3.147146 34 H 3.263000 5.058676 1.906683 8.163000 4.411189 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932962 3.350806 7.717451 8.208697 37 H 6.923225 9.125723 4.073562 5.635904 8.126713 38 H 8.111455 10.342210 5.835935 3.493279 9.153614 39 H 6.646592 8.714961 4.891962 3.494491 7.516739 40 H 5.143624 7.243643 2.525540 5.647321 6.242457 41 H 4.188407 4.577620 4.923456 10.698696 4.595728 42 H 7.122859 6.256762 8.280926 14.915694 7.130733 43 H 6.712461 6.093349 7.452642 14.704488 6.974841 44 H 3.262905 3.954964 4.085783 10.978681 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985959 2.990061 9.638143 6.684029 47 H 6.642925 7.932711 3.470416 10.546505 7.753033 48 H 6.086532 6.954895 4.179173 11.326852 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214617 4.789569 4.817662 3.915579 4.672506 18 C 6.681402 4.387817 4.270030 3.670743 4.346645 19 C 10.395038 8.971957 8.927802 8.919857 9.263325 20 C 7.400801 5.369039 5.282672 4.933504 5.478243 21 C 8.387329 6.411907 6.528205 6.146266 6.769018 22 C 9.269576 7.492006 7.594771 7.344561 7.885159 23 C 9.276128 7.683366 7.628820 7.543307 7.934231 24 C 8.393975 6.839699 6.597741 6.599001 6.872918 25 C 7.415417 5.641231 5.342553 5.237038 5.562481 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752903 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655184 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601944 4.874274 5.925682 34 H 4.415403 2.666160 1.923664 2.470062 3.065412 35 H 4.905729 2.736074 2.168892 1.093359 2.154217 36 H 8.131699 5.747475 5.876953 4.951735 5.671632 37 H 8.626051 6.564976 6.820592 6.312869 7.046728 38 H 10.104602 8.352744 8.556311 8.275256 8.863517 39 H 8.646997 7.296862 6.938862 7.074686 7.214793 40 H 6.870157 5.155244 4.626968 4.613652 4.791241 41 H 4.048378 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081097 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371908 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028507 2.502836 3.717685 1.403242 22 C 5.979254 4.406270 3.774370 2.452345 2.424900 23 C 6.327694 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744971 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491486 7.769957 32 H 6.778159 7.957522 7.075146 8.929987 7.175063 33 H 5.731464 7.623079 7.225661 11.307634 8.093144 34 H 2.422942 4.172673 3.157569 7.099722 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828993 2.741412 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675960 3.408626 40 H 3.784554 4.035308 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787642 8.671975 13.627038 9.876250 44 H 3.379661 5.139466 5.008726 9.885165 6.130625 45 H 2.556774 3.927359 3.540326 8.132681 4.485839 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482079 4.395361 9.435929 5.582074 48 H 3.436364 5.706835 5.403155 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036260 9.077170 9.030879 7.922158 6.712046 27 C 8.697867 9.605003 9.358670 8.136349 7.052404 28 C 10.081114 10.988209 10.717048 9.472532 8.413231 29 C 10.846586 11.853361 11.708250 10.518029 9.377291 30 C 10.332271 11.439213 11.457122 10.361455 9.131467 31 C 8.978950 10.109905 10.189646 9.146673 7.884837 32 H 7.950982 8.403054 8.135539 7.371984 6.861328 33 H 9.105892 10.073202 10.138298 9.240130 8.181453 34 H 5.102804 5.998487 5.846029 4.729617 3.535354 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932184 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247258 9.039763 8.662338 7.388251 6.405635 42 H 11.923643 12.919309 12.745114 11.534182 10.415445 43 H 11.065153 12.224292 12.324939 11.274813 10.012106 44 H 7.095100 8.253841 8.567160 7.791020 6.554655 45 H 5.426173 6.526758 6.825631 6.107261 4.917477 46 H 6.440607 7.428212 7.307455 6.150564 4.919981 47 H 6.779514 7.936335 8.091868 7.127197 5.814821 48 H 7.831912 8.934952 8.934949 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626961 5.615413 6.434897 7.196437 7.206172 33 H 3.175276 3.709770 4.123668 4.110916 3.623975 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340634 9.143671 10.514305 11.166364 10.527556 38 H 10.055494 10.628998 12.014576 12.850468 12.390211 39 H 8.144267 8.173414 9.454858 10.592523 10.577957 40 H 5.893169 6.116863 7.454677 8.467405 8.313505 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042236 4.992269 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861099 8.762348 8.544072 5.215457 5.207899 37 H 9.150492 8.406343 9.278394 5.631147 6.818185 38 H 11.044660 9.158190 10.911162 7.021969 8.942640 39 H 9.440857 7.425876 9.519188 5.018956 8.084042 40 H 7.126628 6.496810 7.598627 2.751839 5.630520 41 H 3.369662 5.280048 4.272458 3.172681 4.523886 42 H 3.390750 7.977493 4.877991 6.933499 6.066760 43 H 2.136516 7.994201 4.119916 6.556854 4.579254 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109557 4.603398 3.784961 2.558643 3.023080 46 H 4.246823 7.427317 6.271341 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712168 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803776 10.085484 7.323715 5.425336 42 H 11.096164 12.249409 13.921801 11.567053 9.485212 43 H 9.734937 11.177491 13.144209 11.543318 9.235535 44 H 6.030346 7.107065 9.061095 8.306168 6.113444 45 H 4.832718 5.528822 7.345021 6.678455 4.606734 46 H 5.806964 6.876207 8.453113 6.377268 4.041467 47 H 5.372190 6.965004 8.865018 7.545878 5.158529 48 H 6.702985 8.111894 9.923973 8.087148 5.702620 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054175 4.766646 4.410675 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608378693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000033 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2797 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000109 0.000000744 0.000000364 2 9 0.000000357 0.000001113 0.000000668 3 9 -0.000000462 0.000000297 -0.000000140 4 8 -0.000000186 -0.000000067 -0.000000002 5 7 0.000000809 -0.000000296 0.000000495 6 7 0.000000570 -0.000000510 0.000000038 7 7 0.000001271 -0.000000507 0.000000397 8 7 -0.000000117 0.000000069 -0.000000122 9 7 -0.000000366 -0.000002106 -0.000001135 10 6 0.000000996 -0.000000767 0.000000192 11 6 0.000000797 -0.000000236 0.000000455 12 6 0.000000570 0.000000335 0.000000381 13 6 -0.000000024 0.000000219 0.000000171 14 6 -0.000000159 0.000000686 0.000000174 15 6 -0.000000725 0.000000853 -0.000000025 16 6 -0.000000280 0.000000489 0.000000178 17 6 -0.000000074 0.000000298 0.000000173 18 6 -0.000000135 0.000000007 -0.000000185 19 6 -0.000000558 -0.000001599 -0.000001143 20 6 -0.000000171 -0.000000474 -0.000000390 21 6 -0.000000005 -0.000000683 -0.000000170 22 6 -0.000000066 -0.000001071 -0.000000518 23 6 -0.000000179 -0.000001370 -0.000000754 24 6 -0.000000437 -0.000001160 -0.000000628 25 6 -0.000000374 -0.000000714 -0.000000578 26 6 -0.000000021 0.000000543 0.000000138 27 6 -0.000000302 0.000000328 0.000000092 28 6 -0.000000254 0.000000518 0.000000021 29 6 -0.000000134 0.000000888 0.000000313 30 6 0.000000003 0.000001105 0.000000633 31 6 0.000000145 0.000000885 0.000000461 32 1 0.000001069 -0.000001174 0.000000086 33 1 0.000000948 0.000000208 0.000000588 34 1 -0.000000149 -0.000000101 -0.000000250 35 1 -0.000000014 0.000000952 0.000000421 36 1 -0.000000020 0.000000326 0.000000150 37 1 0.000000136 -0.000000474 -0.000000106 38 1 0.000000022 -0.000001178 -0.000000526 39 1 -0.000000639 -0.000001320 -0.000000979 40 1 -0.000000502 -0.000000608 -0.000000567 41 1 -0.000000367 0.000000031 -0.000000184 42 1 -0.000000178 0.000001039 0.000000338 43 1 0.000000196 0.000001404 0.000000722 44 1 0.000000675 0.000000455 0.000000653 45 1 0.000000558 0.000000044 0.000000284 46 1 -0.000000814 0.000000537 -0.000000221 47 1 -0.000000803 0.000001060 0.000000002 48 1 -0.000000717 0.000000980 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000617 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 0.000000048 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= 5.68D-11 DEPred=-2.05D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.80228843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11250 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.314356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699427 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938238 7 7 0 2.680520 12.652095 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766344 4.199565 11.972101 10 6 0 3.039771 11.828149 5.583331 11 6 0 1.458939 12.232364 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369936 7.119552 3.456025 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277682 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681611 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820001 5.786791 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265877 5.345491 9.012168 25 6 0 1.325436 5.920791 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885204 6.083318 33 1 0 0.800423 12.633034 3.523717 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020707 6.776023 10.485694 38 1 0 0.630802 5.739473 11.979769 39 1 0 3.190810 4.948466 8.607672 40 1 0 1.513919 5.969650 7.105315 41 1 0 1.961096 8.671640 2.422041 42 1 0 0.462828 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941788 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265420 6.519785 3.637637 48 1 0 -1.371625 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852690 0.000000 6 N 5.939288 5.185770 6.194630 3.086518 1.350509 7 N 7.633138 5.325284 5.678063 4.516449 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140762 9.010798 10.179476 10 C 7.219427 5.844017 6.182429 4.074442 2.083232 11 C 6.595989 4.017815 5.281636 3.827846 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543211 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179786 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699231 8.734583 10.828702 6.071181 7.054586 22 C 6.073791 9.959857 11.624016 6.958095 7.965366 23 C 6.764639 10.225720 11.203591 6.762862 8.012617 24 C 6.297183 9.316313 9.898062 5.606436 7.152800 25 C 4.981853 7.997007 8.961783 4.468580 6.129243 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918984 6.822182 4.796761 3.125431 33 H 6.776551 3.411448 5.104298 4.321749 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746484 11.360318 6.573826 7.304394 38 H 6.770045 10.822214 12.672826 7.979121 8.813145 39 H 7.122444 9.754992 9.734838 5.794627 7.480907 40 H 4.926434 7.376977 7.951923 3.621680 5.633274 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195195 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976952 0.000000 11 C 2.203530 1.322417 5.676940 11.357492 2.087278 12 C 2.435018 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422835 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253638 7.379256 1.378673 6.862443 6.561250 19 C 8.261957 10.414764 6.486626 1.163221 9.128199 20 C 5.644367 7.883927 2.462906 5.393103 6.870753 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281666 9.533458 4.877862 3.510317 8.356357 23 C 7.207969 9.424019 5.089848 2.592209 8.192288 24 C 6.386207 8.563555 4.252124 3.510804 7.374327 25 C 5.553132 7.755984 2.871228 4.833460 6.673560 26 C 4.022952 4.382451 4.426895 11.345025 4.658968 27 C 4.396857 4.502871 5.181689 11.508514 4.787255 28 C 5.482420 5.080283 6.531169 12.821386 5.634386 29 C 6.175040 5.529955 7.207921 13.914756 6.305153 30 C 5.915515 5.427865 6.690447 13.789892 6.207721 31 C 4.908446 4.873114 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371509 9.685054 1.081949 33 H 3.232396 2.149346 6.170075 12.300214 3.147146 34 H 3.262997 5.058653 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932972 3.350807 7.717456 8.208695 37 H 6.923292 9.125803 4.073572 5.635902 8.126784 38 H 8.111502 10.342265 5.835941 3.493278 9.153662 39 H 6.646494 8.714836 4.891956 3.494492 7.516614 40 H 5.143512 7.243516 2.525530 5.647320 6.242329 41 H 4.188433 4.577604 4.923454 10.698692 4.595741 42 H 7.122887 6.256772 8.280926 14.915691 7.130761 43 H 6.712480 6.093369 7.452643 14.704487 6.974865 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086543 6.954891 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395016 8.971957 8.927801 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478243 21 C 8.387370 6.411946 6.528227 6.146273 6.769012 22 C 9.269605 7.492038 7.594789 7.344567 7.885155 23 C 9.276111 7.683369 7.628821 7.543309 7.934235 24 C 8.393912 6.839671 6.597723 6.598998 6.872930 25 C 7.415354 5.641200 5.342533 5.237033 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925667 34 H 4.415381 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626133 6.565044 6.820631 6.312882 7.046718 38 H 10.104658 8.352792 8.556339 8.275264 8.863509 39 H 8.646896 7.296812 6.938830 7.074679 7.214810 40 H 6.870048 5.155180 4.626925 4.613642 4.791264 41 H 4.048351 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764677 2.452393 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778148 7.957511 7.075127 8.929941 7.175036 33 H 5.731467 7.623101 7.225668 11.307616 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885169 6.130637 45 H 2.556775 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482068 4.395356 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922140 6.712026 27 C 8.697885 9.605018 9.358668 8.136329 7.052382 28 C 10.081131 10.988223 10.717046 9.472512 8.413211 29 C 10.846604 11.853376 11.708249 10.518011 9.377272 30 C 10.332291 11.439230 11.457122 10.361438 9.131449 31 C 8.978971 10.109922 10.189647 9.146656 7.884820 32 H 7.951004 8.403066 8.135498 7.371890 6.861238 33 H 9.105937 10.073236 10.138285 9.240072 8.181396 34 H 5.102822 5.998502 5.846029 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923661 12.919324 12.745113 11.534164 10.415427 43 H 11.065174 12.224310 12.324940 11.274798 10.012090 44 H 7.095143 8.253877 8.567167 7.790999 6.554632 45 H 5.426218 6.526794 6.825638 6.107237 4.917448 46 H 6.440600 7.428208 7.307460 6.150579 4.919997 47 H 6.779497 7.936322 8.091871 7.127216 5.814842 48 H 7.831908 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626979 5.615438 6.434930 7.196471 7.206201 33 H 3.175250 3.709727 4.123624 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143705 10.514338 11.166399 10.527593 38 H 10.055520 10.629023 12.014600 12.850494 12.390238 39 H 8.144234 8.173379 9.454823 10.592489 10.577926 40 H 5.893129 6.116821 7.454637 8.467368 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992243 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762337 8.544100 5.215459 5.207898 37 H 9.150530 8.406409 9.278481 5.631178 6.818200 38 H 11.044688 9.158234 10.911222 7.021991 8.942649 39 H 9.440827 7.425736 9.519093 5.018925 8.084033 40 H 7.126593 6.496672 7.598526 2.751786 5.630509 41 H 3.369662 5.280070 4.272410 3.172680 4.523885 42 H 3.390750 7.977530 4.877960 6.933499 6.066762 43 H 2.136516 7.994230 4.119915 6.556854 4.579256 44 H 2.813417 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271316 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512081 48 H 3.062080 7.887298 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323677 5.425290 42 H 11.096166 12.249443 13.921827 11.567020 9.485177 43 H 9.734942 11.177529 13.144237 11.543289 9.235502 44 H 6.030368 7.107138 9.061148 8.306124 6.113391 45 H 4.832732 5.528896 7.345074 6.678410 4.606672 46 H 5.806957 6.876195 8.453104 6.377290 4.041498 47 H 5.372178 6.964974 8.864996 7.545908 5.158570 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610597446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000035 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1363 253. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000114 0.000000777 0.000000300 2 9 0.000000300 0.000001123 0.000000688 3 9 -0.000000485 0.000000321 -0.000000143 4 8 -0.000000156 -0.000000038 -0.000000215 5 7 0.000000772 0.000000016 0.000000222 6 7 0.000000879 -0.000000661 0.000000214 7 7 0.000000904 -0.000000458 0.000000244 8 7 -0.000000338 0.000000086 -0.000000037 9 7 -0.000000430 -0.000002063 -0.000001181 10 6 0.000000950 -0.000000974 0.000000315 11 6 0.000000947 -0.000000138 0.000000506 12 6 0.000000501 0.000000055 0.000000373 13 6 0.000000091 0.000000461 0.000000127 14 6 -0.000000237 0.000000647 0.000000214 15 6 -0.000000615 0.000000808 0.000000003 16 6 0.000000044 0.000000435 0.000000109 17 6 0.000000038 0.000000308 0.000000089 18 6 -0.000000087 -0.000000073 -0.000000045 19 6 -0.000000252 -0.000001806 -0.000000908 20 6 -0.000000208 -0.000000466 -0.000000258 21 6 -0.000000019 -0.000000599 -0.000000399 22 6 -0.000000035 -0.000001047 -0.000000530 23 6 -0.000000419 -0.000001243 -0.000000759 24 6 -0.000000493 -0.000001146 -0.000000863 25 6 -0.000000406 -0.000000779 -0.000000522 26 6 -0.000000026 0.000000508 0.000000284 27 6 -0.000000211 0.000000339 -0.000000025 28 6 -0.000000304 0.000000490 0.000000142 29 6 -0.000000138 0.000000911 0.000000310 30 6 0.000000099 0.000001101 0.000000464 31 6 0.000000110 0.000000920 0.000000524 32 1 0.000001088 -0.000001148 0.000000074 33 1 0.000000970 0.000000165 0.000000661 34 1 -0.000000191 -0.000000184 -0.000000081 35 1 -0.000000060 0.000000961 0.000000400 36 1 0.000000073 0.000000296 0.000000191 37 1 0.000000142 -0.000000405 -0.000000117 38 1 0.000000057 -0.000001162 -0.000000496 39 1 -0.000000632 -0.000001367 -0.000000949 40 1 -0.000000552 -0.000000613 -0.000000592 41 1 -0.000000347 0.000000032 -0.000000203 42 1 -0.000000180 0.000001024 0.000000373 43 1 0.000000185 0.000001397 0.000000745 44 1 0.000000659 0.000000488 0.000000539 45 1 0.000000545 0.000000078 0.000000378 46 1 -0.000000852 0.000000550 -0.000000237 47 1 -0.000000844 0.000001054 0.000000014 48 1 -0.000000723 0.000001020 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000037 Search for a local minimum. Step number 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= -4.00D-11 DEPred=-2.31D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.50953209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.168620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680493 12.652122 4.565143 8 7 0 -0.489387 7.380081 6.492347 9 7 0 3.766336 4.199553 11.972102 10 6 0 3.039763 11.828163 5.583318 11 6 0 1.458913 12.232384 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344642 4.379811 15 6 0 -1.369926 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110595 6.362721 10.063659 22 6 0 0.820018 5.786827 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265855 5.345443 9.012163 25 6 0 1.325416 5.920746 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997563 11.885220 6.083294 33 1 0 0.800384 12.633059 3.523743 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020672 6.776098 10.485701 38 1 0 0.630834 5.739541 11.979778 39 1 0 3.190772 4.948385 8.607663 40 1 0 1.513884 5.969575 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087779 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939291 5.185764 6.194607 3.086513 1.350509 7 N 7.633131 5.325271 5.678068 4.516465 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385324 9 N 9.349189 12.699402 13.140766 9.010800 10.179488 10 C 7.219428 5.844006 6.182411 4.074447 2.083232 11 C 6.595977 4.017804 5.281651 3.827864 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775228 4.071884 5.348032 19 C 8.188816 11.582905 12.241454 7.976194 9.179796 20 C 3.982842 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734567 10.828692 6.071167 7.054560 22 C 6.073791 9.959844 11.624008 6.958084 7.965346 23 C 6.764638 10.225718 11.203594 6.762863 8.012626 24 C 6.297181 9.316323 9.898078 5.606451 7.152837 25 C 4.981850 7.997018 8.961798 4.468597 6.129281 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918973 6.822154 4.796763 3.125431 33 H 6.776532 3.411436 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423417 8.746456 11.360298 6.573802 7.304342 38 H 6.770047 10.822194 12.672811 7.979104 8.813109 39 H 7.122441 9.755011 9.734864 5.794653 7.480966 40 H 4.926429 7.377000 7.951951 3.621717 5.633342 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994215 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195213 11.291059 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976982 0.000000 11 C 2.203530 1.322417 5.676948 11.357512 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355082 18 C 5.253646 7.379261 1.378673 6.862442 6.561261 19 C 8.261974 10.414790 6.486625 1.163221 9.128227 20 C 5.644379 7.883938 2.462906 5.393102 6.870769 21 C 6.556408 8.807975 3.732663 4.832395 7.737524 22 C 7.281653 9.533443 4.877859 3.510317 8.356346 23 C 7.207984 9.424041 5.089847 2.592210 8.192312 24 C 6.386254 8.563613 4.252126 3.510804 7.374386 25 C 5.553180 7.756040 2.871232 4.833460 6.673618 26 C 4.022938 4.382451 4.426895 11.345026 4.658958 27 C 4.396838 4.502876 5.181691 11.508517 4.787242 28 C 5.482398 5.080284 6.531170 12.821389 5.634369 29 C 6.175021 5.529949 7.207921 13.914758 6.305134 30 C 5.915500 5.427854 6.690447 13.789894 6.207704 31 C 4.908433 4.873105 5.365947 12.571722 5.433827 32 H 2.101074 2.151185 6.371524 9.685091 1.081949 33 H 3.232397 2.149346 6.170081 12.300230 3.147146 34 H 3.262999 5.058670 1.906682 8.163000 4.411186 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909622 8.932966 3.350806 7.717452 8.208698 37 H 6.923247 9.125748 4.073565 5.635904 8.126737 38 H 8.111472 10.342229 5.835937 3.493278 9.153631 39 H 6.646563 8.714925 4.891960 3.494491 7.516703 40 H 5.143590 7.243606 2.525537 5.647321 6.242420 41 H 4.188413 4.577616 4.923456 10.698695 4.595732 42 H 7.122866 6.256765 8.280926 14.915694 7.130740 43 H 6.712465 6.093353 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985956 2.990063 9.638145 6.684028 47 H 6.642926 7.932710 3.470417 10.546507 7.753033 48 H 6.086535 6.954894 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346645 19 C 10.395033 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282672 4.933504 5.478243 21 C 8.387342 6.411919 6.528211 6.146268 6.769016 22 C 9.269586 7.492016 7.594776 7.344563 7.885158 23 C 9.276124 7.683367 7.628820 7.543308 7.934233 24 C 8.393957 6.839690 6.597736 6.599000 6.872922 25 C 7.415399 5.641222 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874273 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626076 6.564996 6.820604 6.312873 7.046725 38 H 10.104620 8.352758 8.556320 8.275258 8.863514 39 H 8.646968 7.296847 6.938853 7.074684 7.214798 40 H 6.870125 5.155224 4.626955 4.613649 4.791248 41 H 4.048371 3.828854 2.726278 3.862662 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778157 7.957521 7.075142 8.929976 7.175057 33 H 5.731465 7.623085 7.225664 11.307630 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583037 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139472 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540329 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083855 47 H 2.690402 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136343 7.052398 28 C 10.081119 10.988213 10.717048 9.472526 8.413225 29 C 10.846592 11.853366 11.708250 10.518024 9.377286 30 C 10.332277 11.439218 11.457122 10.361450 9.131461 31 C 8.978956 10.109910 10.189646 9.146668 7.884832 32 H 7.950991 8.403061 8.135530 7.371958 6.861303 33 H 9.105906 10.073213 10.138295 9.240114 8.181437 34 H 5.102809 5.998492 5.846029 4.729612 3.535347 35 H 6.804427 8.074362 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388246 6.405629 42 H 11.923648 12.919314 12.745114 11.534177 10.415440 43 H 11.065159 12.224297 12.324940 11.274809 10.012101 44 H 7.095112 8.253851 8.567161 7.791013 6.554648 45 H 5.426186 6.526769 6.825633 6.107253 4.917468 46 H 6.440605 7.428211 7.307457 6.150569 4.919986 47 H 6.779509 7.936331 8.091868 7.127203 5.814827 48 H 7.831911 8.934951 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175269 3.709760 4.123657 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340645 9.143682 10.514315 11.166375 10.527567 38 H 10.055502 10.629006 12.014584 12.850476 12.390219 39 H 8.144257 8.173404 9.454848 10.592513 10.577948 40 H 5.893157 6.116851 7.454665 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474305 0.000000 36 H 7.861101 8.762347 8.544080 5.215458 5.207899 37 H 9.150503 8.406366 9.278420 5.631156 6.818190 38 H 11.044668 9.158207 10.911181 7.021976 8.942643 39 H 9.440848 7.425835 9.519161 5.018947 8.084039 40 H 7.126618 6.496770 7.598597 2.751823 5.630517 41 H 3.369662 5.280053 4.272446 3.172681 4.523885 42 H 3.390750 7.977502 4.877983 6.933499 6.066761 43 H 2.136516 7.994208 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427317 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803786 10.085492 7.323704 5.425323 42 H 11.096165 12.249420 13.921809 11.567044 9.485202 43 H 9.734938 11.177502 13.144217 11.543310 9.235525 44 H 6.030352 7.107086 9.061111 8.306154 6.113428 45 H 4.832723 5.528844 7.345037 6.678441 4.606715 46 H 5.806962 6.876204 8.453110 6.377275 4.041477 47 H 5.372186 6.964994 8.865011 7.545887 5.158541 48 H 6.702983 8.111892 9.923971 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608856777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000024 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2422 2242. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000089 0.000000734 0.000000384 2 9 0.000000317 0.000001125 0.000000690 3 9 -0.000000490 0.000000308 -0.000000119 4 8 -0.000000143 -0.000000077 -0.000000048 5 7 0.000000644 -0.000000353 0.000000437 6 7 0.000000719 -0.000000534 0.000000141 7 7 0.000001252 -0.000000620 0.000000516 8 7 -0.000000094 0.000000062 -0.000000132 9 7 -0.000000400 -0.000002080 -0.000001166 10 6 0.000000999 -0.000000652 0.000000067 11 6 0.000000972 -0.000000100 0.000000451 12 6 0.000000506 0.000000267 0.000000380 13 6 -0.000000016 0.000000222 0.000000201 14 6 -0.000000167 0.000000695 0.000000177 15 6 -0.000000707 0.000000842 -0.000000015 16 6 -0.000000243 0.000000491 0.000000142 17 6 -0.000000087 0.000000298 0.000000161 18 6 -0.000000189 0.000000003 -0.000000119 19 6 -0.000000421 -0.000001691 -0.000001024 20 6 -0.000000168 -0.000000485 -0.000000343 21 6 -0.000000047 -0.000000653 -0.000000231 22 6 -0.000000121 -0.000001046 -0.000000509 23 6 -0.000000208 -0.000001356 -0.000000746 24 6 -0.000000430 -0.000001153 -0.000000722 25 6 -0.000000401 -0.000000703 -0.000000602 26 6 -0.000000043 0.000000543 0.000000190 27 6 -0.000000231 0.000000316 0.000000020 28 6 -0.000000274 0.000000535 0.000000008 29 6 -0.000000136 0.000000882 0.000000349 30 6 0.000000064 0.000001093 0.000000565 31 6 0.000000116 0.000000921 0.000000427 32 1 0.000001015 -0.000001189 0.000000063 33 1 0.000000904 0.000000203 0.000000567 34 1 -0.000000168 -0.000000112 -0.000000220 35 1 -0.000000029 0.000000962 0.000000413 36 1 0.000000021 0.000000330 0.000000127 37 1 0.000000159 -0.000000463 -0.000000112 38 1 0.000000031 -0.000001173 -0.000000498 39 1 -0.000000620 -0.000001341 -0.000000979 40 1 -0.000000513 -0.000000612 -0.000000569 41 1 -0.000000356 0.000000024 -0.000000176 42 1 -0.000000180 0.000001032 0.000000360 43 1 0.000000195 0.000001398 0.000000735 44 1 0.000000663 0.000000475 0.000000621 45 1 0.000000558 0.000000038 0.000000322 46 1 -0.000000813 0.000000537 -0.000000220 47 1 -0.000000809 0.000001065 0.000000007 48 1 -0.000000718 0.000000994 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000034 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= 2.73D-12 DEPred=-1.17D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.08922618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 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1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13960 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11699 0.00000 0.00000 -0.00000 -0.00000 -3.11699 D88 0.01522 -0.00000 0.00000 -0.00000 -0.00000 0.01522 D89 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D90 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D91 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D92 -3.13167 -0.00000 0.00000 -0.00000 -0.00000 -3.13167 D93 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D95 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D96 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13287 -0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D100 0.00491 -0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D102 0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.837230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941473 5.938236 7 7 0 2.680518 12.652098 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232366 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262027 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362685 10.063655 22 6 0 0.820002 5.786794 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265876 5.345487 9.012168 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885205 6.083315 33 1 0 0.800420 12.633036 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020705 6.776029 10.485695 38 1 0 0.630805 5.739478 11.979770 39 1 0 3.190807 4.948460 8.607671 40 1 0 1.513916 5.969645 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497011 3.635662 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633138 5.325283 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349190 12.699403 13.140762 9.010798 10.179477 10 C 7.219428 5.844016 6.182426 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827848 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715526 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775228 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179787 20 C 3.982842 7.642768 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012618 24 C 6.297183 9.316314 9.898063 5.606437 7.152803 25 C 4.981852 7.997008 8.961784 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822178 4.796761 3.125431 33 H 6.776550 3.411447 5.104302 4.321751 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746482 11.360317 6.573825 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754993 9.734840 5.794629 7.480912 40 H 4.926433 7.376979 7.951925 3.621683 5.633279 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195197 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862443 6.561252 19 C 8.261958 10.414766 6.486626 1.163221 9.128201 20 C 5.644369 7.883928 2.462906 5.393103 6.870755 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877861 3.510317 8.356357 23 C 7.207970 9.424021 5.089848 2.592210 8.192290 24 C 6.386211 8.563560 4.252124 3.510804 7.374332 25 C 5.553136 7.755988 2.871228 4.833460 6.673565 26 C 4.022950 4.382451 4.426895 11.345025 4.658967 27 C 4.396855 4.502871 5.181690 11.508515 4.787254 28 C 5.482417 5.080283 6.531170 12.821386 5.634384 29 C 6.175038 5.529954 7.207921 13.914756 6.305151 30 C 5.915514 5.427863 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350806 7.717456 8.208696 37 H 6.923289 9.125799 4.073572 5.635903 8.126781 38 H 8.111500 10.342262 5.835941 3.493278 9.153660 39 H 6.646499 8.714843 4.891956 3.494492 7.516621 40 H 5.143518 7.243523 2.525530 5.647320 6.242336 41 H 4.188431 4.577605 4.923454 10.698692 4.595740 42 H 7.122885 6.256771 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985945 2.990065 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086542 6.954891 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971957 8.927801 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269604 7.492036 7.594788 7.344567 7.885156 23 C 9.276112 7.683369 7.628821 7.543309 7.934235 24 C 8.393915 6.839672 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626129 6.565040 6.820628 6.312882 7.046718 38 H 10.104655 8.352790 8.556337 8.275264 8.863509 39 H 8.646901 7.296815 6.938832 7.074679 7.214809 40 H 6.870054 5.155183 4.626927 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365225 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929944 7.175038 33 H 5.731467 7.623100 7.225668 11.307617 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485848 46 H 2.766980 4.796041 4.187497 8.573711 5.083855 47 H 2.690400 4.482069 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846604 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439229 11.457122 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884821 32 H 7.951004 8.403067 8.135501 7.371895 6.861243 33 H 9.105935 10.073234 10.138286 9.240076 8.181399 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039776 8.662335 7.388231 6.405613 42 H 11.923660 12.919323 12.745113 11.534164 10.415428 43 H 11.065173 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567166 7.790999 6.554633 45 H 5.426215 6.526792 6.825638 6.107238 4.917449 46 H 6.440601 7.428208 7.307460 6.150578 4.919997 47 H 6.779498 7.936323 8.091871 7.127216 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175251 3.709730 4.123627 4.110887 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144236 8.173380 9.454825 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207898 37 H 9.150528 8.406406 9.278477 5.631176 6.818199 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440828 7.425743 9.519098 5.018927 8.084033 40 H 7.126595 6.496680 7.598532 2.751789 5.630510 41 H 3.369662 5.280068 4.272413 3.172680 4.523885 42 H 3.390750 7.977527 4.877962 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887297 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085506 7.323679 5.425292 42 H 11.096166 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177527 13.144235 11.543290 9.235504 44 H 6.030367 7.107134 9.061145 8.306126 6.113394 45 H 4.832732 5.528892 7.345072 6.678412 4.606675 46 H 5.806958 6.876196 8.453105 6.377289 4.041496 47 H 5.372178 6.964976 8.864998 7.545907 5.158568 48 H 6.702979 8.111888 9.923968 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610285577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000022 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1977 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000048 0.000000769 0.000000313 2 9 0.000000311 0.000001118 0.000000687 3 9 -0.000000481 0.000000319 -0.000000141 4 8 -0.000000155 -0.000000042 -0.000000180 5 7 0.000000754 0.000000003 0.000000221 6 7 0.000000876 -0.000000699 0.000000250 7 7 0.000000906 -0.000000529 0.000000318 8 7 -0.000000250 0.000000077 -0.000000078 9 7 -0.000000359 -0.000002108 -0.000001118 10 6 0.000000980 -0.000000874 0.000000234 11 6 0.000000947 -0.000000088 0.000000459 12 6 0.000000480 0.000000096 0.000000368 13 6 0.000000065 0.000000402 0.000000128 14 6 -0.000000214 0.000000655 0.000000213 15 6 -0.000000641 0.000000812 -0.000000001 16 6 -0.000000075 0.000000468 0.000000092 17 6 -0.000000003 0.000000320 0.000000076 18 6 -0.000000122 -0.000000072 -0.000000006 19 6 -0.000000574 -0.000001606 -0.000001191 20 6 -0.000000193 -0.000000463 -0.000000287 21 6 -0.000000008 -0.000000621 -0.000000312 22 6 0.000000118 -0.000001116 -0.000000579 23 6 -0.000000290 -0.000001320 -0.000000678 24 6 -0.000000504 -0.000001170 -0.000000649 25 6 -0.000000351 -0.000000796 -0.000000528 26 6 -0.000000023 0.000000522 0.000000247 27 6 -0.000000228 0.000000341 -0.000000006 28 6 -0.000000293 0.000000493 0.000000129 29 6 -0.000000133 0.000000906 0.000000312 30 6 0.000000086 0.000001102 0.000000487 31 6 0.000000117 0.000000907 0.000000526 32 1 0.000001084 -0.000001167 0.000000086 33 1 0.000000966 0.000000162 0.000000672 34 1 -0.000000186 -0.000000170 -0.000000110 35 1 -0.000000049 0.000000958 0.000000405 36 1 0.000000061 0.000000301 0.000000191 37 1 0.000000137 -0.000000394 -0.000000115 38 1 0.000000043 -0.000001136 -0.000000528 39 1 -0.000000672 -0.000001361 -0.000000969 40 1 -0.000000556 -0.000000625 -0.000000605 41 1 -0.000000355 0.000000034 -0.000000199 42 1 -0.000000180 0.000001028 0.000000364 43 1 0.000000182 0.000001399 0.000000742 44 1 0.000000670 0.000000477 0.000000559 45 1 0.000000554 0.000000072 0.000000374 46 1 -0.000000843 0.000000546 -0.000000234 47 1 -0.000000833 0.000001057 0.000000011 48 1 -0.000000721 0.000001014 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000045 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 1.55D-11 DEPred=-9.84D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.17803680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11250 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 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0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.995578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979602 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391730 9.344676 -0.041136 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110807 11.214840 5.090538 6 7 0 2.125985 10.941474 5.938218 7 7 0 2.680482 12.652132 4.565145 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766333 4.199548 11.972101 10 6 0 3.039759 11.828169 5.583314 11 6 0 1.458903 12.232391 4.281691 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369922 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681598 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110587 6.362737 10.063661 22 6 0 0.820025 5.786842 10.912814 23 6 0 2.016295 5.273464 10.389818 24 6 0 2.265846 5.345424 9.012161 25 6 0 1.325408 5.920728 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188590 9.284528 1.974892 28 6 0 1.303374 9.709078 0.659854 29 6 0 0.339655 10.492829 0.044277 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891556 10.436085 2.100027 32 1 0 3.997561 11.885226 6.083288 33 1 0 0.800369 12.633068 3.523752 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733847 7.070069 8.960987 37 1 0 -1.020657 6.776129 10.485704 38 1 0 0.630848 5.739570 11.979782 39 1 0 3.190756 4.948352 8.607659 40 1 0 1.513870 5.969545 7.105300 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462839 10.805722 -0.986422 43 1 0 -1.565311 11.471706 0.356971 44 1 0 -0.941798 11.087774 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490338 6.497005 3.635661 47 1 0 -2.265405 6.519773 3.637627 48 1 0 -1.371607 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185761 6.194599 3.086512 1.350509 7 N 7.633126 5.325267 5.678069 4.516471 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699402 13.140767 9.010800 10.179491 10 C 7.219426 5.844003 6.182404 4.074449 2.083232 11 C 6.595972 4.017801 5.281656 3.827870 1.345665 12 C 4.088682 3.015327 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976861 5.927830 18 C 2.543211 6.359072 8.775229 4.071883 5.348032 19 C 8.188815 11.582904 12.241455 7.976194 9.179800 20 C 3.982842 7.642765 9.471578 4.748526 6.060820 21 C 4.699233 8.734561 10.828688 6.071162 7.054549 22 C 6.073792 9.959839 11.624004 6.958079 7.965338 23 C 6.764638 10.225718 11.203594 6.762863 8.012629 24 C 6.297180 9.316327 9.898083 5.606457 7.152851 25 C 4.981849 7.997023 8.961804 4.468604 6.129297 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918969 6.822144 4.796763 3.125431 33 H 6.776524 3.411433 5.104349 4.321781 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746445 11.360289 6.573793 7.304321 38 H 6.770047 10.822186 12.672804 7.979096 8.813094 39 H 7.122440 9.755018 9.734874 5.794663 7.480989 40 H 4.926427 7.377009 7.951962 3.621732 5.633369 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125086 43 H 7.374414 2.555528 4.510091 5.769582 5.443734 44 H 4.150500 2.316473 6.159692 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190212 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195219 11.291069 7.632472 0.000000 10 C 1.321805 1.358184 5.750367 9.976991 0.000000 11 C 2.203530 1.322417 5.676950 11.357518 2.087278 12 C 2.435020 3.603345 3.376479 10.049090 3.473956 13 C 3.297842 4.422842 2.970392 10.011488 4.295834 14 C 4.612206 5.903749 2.477550 10.051254 5.733747 15 C 5.743677 6.945896 3.172144 10.364898 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039419 8.044839 2.306741 7.760517 7.355082 18 C 5.253648 7.379263 1.378673 6.862441 6.561263 19 C 8.261980 10.414799 6.486624 1.163221 9.128236 20 C 5.644382 7.883942 2.462906 5.393101 6.870773 21 C 6.556399 8.807964 3.732662 4.832395 7.737515 22 C 7.281646 9.533436 4.877857 3.510316 8.356339 23 C 7.207990 9.424049 5.089847 2.592209 8.192320 24 C 6.386272 8.563635 4.252127 3.510803 7.374409 25 C 5.553199 7.756061 2.871233 4.833460 6.673640 26 C 4.022933 4.382452 4.426895 11.345026 4.658954 27 C 4.396832 4.502878 5.181691 11.508517 4.787238 28 C 5.482391 5.080284 6.531171 12.821389 5.634362 29 C 6.175014 5.529947 7.207921 13.914758 6.305128 30 C 5.915494 5.427850 6.690447 13.789893 6.207698 31 C 4.908429 4.873103 5.365947 12.571721 5.433823 32 H 2.101074 2.151185 6.371529 9.685104 1.081949 33 H 3.232397 2.149346 6.170083 12.300235 3.147146 34 H 3.263000 5.058677 1.906683 8.163000 4.411189 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932963 3.350806 7.717450 8.208698 37 H 6.923228 9.125725 4.073562 5.635904 8.126716 38 H 8.111457 10.342212 5.835935 3.493278 9.153616 39 H 6.646591 8.714960 4.891962 3.494491 7.516738 40 H 5.143622 7.243642 2.525540 5.647320 6.242456 41 H 4.188407 4.577621 4.923457 10.698695 4.595728 42 H 7.122859 6.256762 8.280927 14.915694 7.130733 43 H 6.712461 6.093349 7.452642 14.704488 6.974841 44 H 3.262905 3.954964 4.085783 10.978681 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985960 2.990061 9.638142 6.684029 47 H 6.642925 7.932711 3.470416 10.546505 7.753033 48 H 6.086532 6.954895 4.179173 11.326851 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915579 4.672506 18 C 6.681402 4.387817 4.270030 3.670743 4.346645 19 C 10.395038 8.971956 8.927801 8.919857 9.263324 20 C 7.400801 5.369039 5.282672 4.933504 5.478243 21 C 8.387331 6.411908 6.528205 6.146267 6.769018 22 C 9.269577 7.492007 7.594771 7.344562 7.885159 23 C 9.276129 7.683367 7.628820 7.543307 7.934231 24 C 8.393975 6.839698 6.597741 6.599001 6.872918 25 C 7.415416 5.641231 5.342553 5.237038 5.562481 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752903 3.588085 2.534632 3.622768 3.664271 28 C 4.416899 4.729875 3.809715 4.770088 4.655184 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601944 4.874274 5.925682 34 H 4.415404 2.666160 1.923664 2.470062 3.065413 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131699 5.747475 5.876953 4.951735 5.671632 37 H 8.626053 6.564977 6.820593 6.312870 7.046728 38 H 10.104603 8.352745 8.556312 8.275256 8.863516 39 H 8.646996 7.296861 6.938862 7.074686 7.214793 40 H 6.870155 5.155243 4.626967 4.613652 4.791242 41 H 4.048378 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081097 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091925 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883060 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028507 2.502836 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452344 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290126 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730615 9.097340 31 C 4.534388 6.862916 6.616150 11.491486 7.769957 32 H 6.778159 7.957522 7.075146 8.929988 7.175063 33 H 5.731464 7.623079 7.225662 11.307634 8.093144 34 H 2.422942 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828994 2.741412 2.729874 4.583036 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675959 3.408625 40 H 3.784554 4.035309 2.687867 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059200 9.629523 13.923767 10.616396 43 H 6.521880 8.787641 8.671975 13.627038 9.876250 44 H 3.379661 5.139466 5.008726 9.885164 6.130625 45 H 2.556774 3.927360 3.540326 8.132680 4.485840 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482079 4.395360 9.435928 5.582074 48 H 3.436364 5.706835 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077170 9.030879 7.922158 6.712046 27 C 8.697868 9.605003 9.358670 8.136349 7.052404 28 C 10.081114 10.988209 10.717048 9.472532 8.413231 29 C 10.846587 11.853361 11.708250 10.518029 9.377291 30 C 10.332272 11.439213 11.457122 10.361455 9.131466 31 C 8.978950 10.109905 10.189646 9.146672 7.884837 32 H 7.950984 8.403056 8.135540 7.371984 6.861327 33 H 9.105893 10.073203 10.138298 9.240130 8.181452 34 H 5.102804 5.998488 5.846029 4.729617 3.535354 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932184 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662338 7.388251 6.405635 42 H 11.923643 12.919309 12.745114 11.534182 10.415445 43 H 11.065154 12.224293 12.324939 11.274813 10.012106 44 H 7.095101 8.253841 8.567160 7.791020 6.554655 45 H 5.426174 6.526758 6.825632 6.107261 4.917477 46 H 6.440607 7.428212 7.307455 6.150564 4.919981 47 H 6.779514 7.936335 8.091867 7.127197 5.814821 48 H 7.831912 8.934951 8.934949 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626960 5.615413 6.434897 7.196436 7.206172 33 H 3.175276 3.709771 4.123668 4.110916 3.623975 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340635 9.143672 10.514306 11.166365 10.527557 38 H 10.055494 10.628999 12.014576 12.850469 12.390211 39 H 8.144266 8.173414 9.454858 10.592522 10.577957 40 H 5.893169 6.116863 7.454676 8.467405 8.313504 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042236 4.992269 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861099 8.762349 8.544072 5.215457 5.207899 37 H 9.150493 8.406346 9.278396 5.631148 6.818186 38 H 11.044661 9.158193 10.911163 7.021969 8.942640 39 H 9.440856 7.425874 9.519187 5.018956 8.084042 40 H 7.126628 6.496808 7.598625 2.751838 5.630520 41 H 3.369662 5.280048 4.272459 3.172681 4.523886 42 H 3.390750 7.977492 4.877991 6.933499 6.066760 43 H 2.136516 7.994201 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109557 4.603398 3.784961 2.558643 3.023080 46 H 4.246823 7.427317 6.271341 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803777 10.085485 7.323715 5.425336 42 H 11.096164 12.249410 13.921802 11.567053 9.485212 43 H 9.734936 11.177492 13.144209 11.543318 9.235534 44 H 6.030346 7.107066 9.061096 8.306167 6.113443 45 H 4.832718 5.528823 7.345022 6.678454 4.606733 46 H 5.806964 6.876207 8.453112 6.377268 4.041468 47 H 5.372190 6.965003 8.865018 7.545878 5.158529 48 H 6.702985 8.111894 9.923972 8.087148 5.702620 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054175 4.766646 4.410675 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608625456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000032 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2865 2405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000091 0.000000744 0.000000377 2 9 0.000000335 0.000001120 0.000000679 3 9 -0.000000479 0.000000301 -0.000000124 4 8 -0.000000162 -0.000000067 -0.000000024 5 7 0.000000759 -0.000000352 0.000000503 6 7 0.000000600 -0.000000501 0.000000060 7 7 0.000001298 -0.000000540 0.000000441 8 7 -0.000000097 0.000000053 -0.000000086 9 7 -0.000000411 -0.000002078 -0.000001176 10 6 0.000000982 -0.000000725 0.000000138 11 6 0.000000857 -0.000000192 0.000000458 12 6 0.000000562 0.000000323 0.000000379 13 6 -0.000000027 0.000000212 0.000000208 14 6 -0.000000156 0.000000683 0.000000166 15 6 -0.000000723 0.000000852 -0.000000021 16 6 -0.000000278 0.000000479 0.000000201 17 6 -0.000000046 0.000000293 0.000000163 18 6 -0.000000146 0.000000011 -0.000000188 19 6 -0.000000283 -0.000001768 -0.000000894 20 6 -0.000000183 -0.000000472 -0.000000394 21 6 -0.000000047 -0.000000654 -0.000000218 22 6 -0.000000254 -0.000000985 -0.000000470 23 6 -0.000000218 -0.000001349 -0.000000787 24 6 -0.000000426 -0.000001136 -0.000000840 25 6 -0.000000422 -0.000000686 -0.000000615 26 6 -0.000000038 0.000000536 0.000000183 27 6 -0.000000245 0.000000311 0.000000048 28 6 -0.000000273 0.000000545 -0.000000018 29 6 -0.000000139 0.000000879 0.000000345 30 6 0.000000043 0.000001094 0.000000602 31 6 0.000000113 0.000000926 0.000000411 32 1 0.000001051 -0.000001179 0.000000078 33 1 0.000000926 0.000000213 0.000000568 34 1 -0.000000162 -0.000000107 -0.000000237 35 1 -0.000000024 0.000000961 0.000000415 36 1 -0.000000007 0.000000330 0.000000132 37 1 0.000000156 -0.000000483 -0.000000111 38 1 0.000000026 -0.000001185 -0.000000487 39 1 -0.000000603 -0.000001337 -0.000000982 40 1 -0.000000502 -0.000000610 -0.000000548 41 1 -0.000000358 0.000000022 -0.000000172 42 1 -0.000000180 0.000001034 0.000000356 43 1 0.000000201 0.000001398 0.000000730 44 1 0.000000665 0.000000465 0.000000645 45 1 0.000000557 0.000000037 0.000000291 46 1 -0.000000810 0.000000537 -0.000000218 47 1 -0.000000805 0.000001063 0.000000004 48 1 -0.000000717 0.000000986 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000617 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 0.000000047 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= -2.36D-11 DEPred=-2.00D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.68206262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.293110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699427 2 9 0 -1.992928 10.817317 2.789999 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938239 7 7 0 2.680521 12.652095 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766344 4.199566 11.972100 10 6 0 3.039771 11.828149 5.583331 11 6 0 1.458940 12.232364 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369936 7.119552 3.456025 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277682 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820001 5.786790 10.912807 23 6 0 2.016301 5.273474 10.389818 24 6 0 2.265878 5.345491 9.012168 25 6 0 1.325436 5.920791 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885203 6.083319 33 1 0 0.800424 12.633033 3.523716 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020708 6.776022 10.485694 38 1 0 0.630802 5.739472 11.979769 39 1 0 3.190810 4.948467 8.607671 40 1 0 1.513919 5.969651 7.105315 41 1 0 1.961096 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941788 11.087790 4.836459 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490354 6.497012 3.635663 47 1 0 -2.265420 6.519785 3.637637 48 1 0 -1.371625 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852690 0.000000 6 N 5.939287 5.185771 6.194631 3.086518 1.350509 7 N 7.633138 5.325284 5.678062 4.516448 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140761 9.010798 10.179475 10 C 7.219427 5.844017 6.182429 4.074442 2.083233 11 C 6.595990 4.017815 5.281635 3.827845 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976192 9.179785 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734583 10.828702 6.071181 7.054586 22 C 6.073791 9.959858 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316313 9.898062 5.606436 7.152799 25 C 4.981853 7.997007 8.961782 4.468580 6.129242 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682273 32 H 8.007337 6.918984 6.822182 4.796761 3.125431 33 H 6.776552 3.411449 5.104297 4.321748 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250544 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746485 11.360318 6.573827 7.304394 38 H 6.770045 10.822215 12.672826 7.979121 8.813145 39 H 7.122444 9.754991 9.734837 5.794626 7.480906 40 H 4.926434 7.376977 7.951922 3.621680 5.633273 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443745 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195194 11.291029 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976951 0.000000 11 C 2.203530 1.322417 5.676940 11.357492 2.087278 12 C 2.435018 3.603345 3.376480 10.049090 3.473956 13 C 3.297850 4.422835 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945888 3.172147 10.364904 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253637 7.379256 1.378673 6.862442 6.561250 19 C 8.261956 10.414762 6.486625 1.163221 9.128198 20 C 5.644367 7.883926 2.462906 5.393103 6.870753 21 C 6.556427 8.807998 3.732667 4.832395 7.737542 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207968 9.424018 5.089848 2.592209 8.192287 24 C 6.386206 8.563554 4.252124 3.510804 7.374326 25 C 5.553131 7.755982 2.871228 4.833460 6.673559 26 C 4.022952 4.382451 4.426895 11.345024 4.658968 27 C 4.396858 4.502871 5.181689 11.508514 4.787255 28 C 5.482420 5.080283 6.531169 12.821385 5.634386 29 C 6.175041 5.529956 7.207921 13.914756 6.305154 30 C 5.915516 5.427865 6.690447 13.789892 6.207722 31 C 4.908446 4.873114 5.365948 12.571721 5.433841 32 H 2.101074 2.151185 6.371508 9.685052 1.081949 33 H 3.232396 2.149346 6.170075 12.300213 3.147146 34 H 3.262997 5.058653 1.906681 8.162999 4.411175 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932972 3.350807 7.717456 8.208694 37 H 6.923292 9.125804 4.073572 5.635902 8.126784 38 H 8.111502 10.342264 5.835941 3.493278 9.153662 39 H 6.646492 8.714834 4.891955 3.494492 7.516612 40 H 5.143510 7.243515 2.525530 5.647320 6.242327 41 H 4.188433 4.577604 4.923453 10.698691 4.595741 42 H 7.122887 6.256773 8.280926 14.915691 7.130762 43 H 6.712480 6.093369 7.452643 14.704487 6.974865 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395015 8.971957 8.927801 8.919858 9.263329 20 C 7.400794 5.369046 5.282674 4.933505 5.478243 21 C 8.387370 6.411947 6.528227 6.146273 6.769012 22 C 9.269605 7.492039 7.594789 7.344567 7.885155 23 C 9.276110 7.683369 7.628821 7.543309 7.934235 24 C 8.393911 6.839671 6.597723 6.598998 6.872930 25 C 7.415353 5.641200 5.342532 5.237033 5.562493 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415381 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747490 5.876958 4.951734 5.671625 37 H 8.626134 6.565044 6.820631 6.312882 7.046717 38 H 10.104658 8.352793 8.556339 8.275264 8.863509 39 H 8.646894 7.296812 6.938830 7.074679 7.214810 40 H 6.870046 5.155180 4.626924 4.613642 4.791264 41 H 4.048351 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778148 7.957510 7.075126 8.929939 7.175035 33 H 5.731468 7.623102 7.225668 11.307615 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885169 6.130637 45 H 2.556775 3.927373 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482068 4.395356 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922140 6.712026 27 C 8.697885 9.605017 9.358668 8.136328 7.052382 28 C 10.081131 10.988223 10.717046 9.472512 8.413210 29 C 10.846605 11.853376 11.708248 10.518010 9.377272 30 C 10.332292 11.439230 11.457122 10.361438 9.131449 31 C 8.978971 10.109923 10.189647 9.146656 7.884820 32 H 7.951004 8.403065 8.135497 7.371888 6.861236 33 H 9.105937 10.073236 10.138284 9.240072 8.181395 34 H 5.102822 5.998502 5.846028 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388229 6.405611 42 H 11.923661 12.919324 12.745112 11.534163 10.415426 43 H 11.065174 12.224310 12.324940 11.274798 10.012089 44 H 7.095144 8.253877 8.567167 7.790998 6.554632 45 H 5.426218 6.526795 6.825638 6.107237 4.917447 46 H 6.440600 7.428208 7.307460 6.150579 4.919997 47 H 6.779497 7.936322 8.091871 7.127217 5.814842 48 H 7.831908 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615439 6.434931 7.196471 7.206201 33 H 3.175249 3.709726 4.123623 4.110884 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143705 10.514338 11.166399 10.527593 38 H 10.055521 10.629023 12.014600 12.850494 12.390238 39 H 8.144234 8.173378 9.454822 10.592489 10.577926 40 H 5.893128 6.116820 7.454636 8.467368 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992243 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762337 8.544101 5.215459 5.207898 37 H 9.150531 8.406409 9.278482 5.631178 6.818200 38 H 11.044688 9.158233 10.911223 7.021991 8.942649 39 H 9.440826 7.425733 9.519091 5.018925 8.084032 40 H 7.126592 6.496671 7.598525 2.751786 5.630509 41 H 3.369662 5.280070 4.272409 3.172680 4.523885 42 H 3.390750 7.977531 4.877960 6.933499 6.066762 43 H 2.136516 7.994230 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271315 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323676 5.425289 42 H 11.096166 12.249444 13.921827 11.567019 9.485176 43 H 9.734942 11.177529 13.144237 11.543288 9.235502 44 H 6.030369 7.107139 9.061148 8.306124 6.113391 45 H 4.832732 5.528897 7.345075 6.678409 4.606672 46 H 5.806957 6.876195 8.453104 6.377290 4.041498 47 H 5.372178 6.964974 8.864996 7.545909 5.158570 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610725492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000034 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000118 0.000000780 0.000000297 2 9 0.000000313 0.000001119 0.000000684 3 9 -0.000000476 0.000000319 -0.000000150 4 8 -0.000000165 -0.000000039 -0.000000201 5 7 0.000000791 0.000000039 0.000000224 6 7 0.000000874 -0.000000669 0.000000210 7 7 0.000000888 -0.000000455 0.000000235 8 7 -0.000000352 0.000000091 -0.000000047 9 7 -0.000000423 -0.000002068 -0.000001173 10 6 0.000000951 -0.000000987 0.000000331 11 6 0.000000925 -0.000000144 0.000000491 12 6 0.000000506 0.000000062 0.000000375 13 6 0.000000095 0.000000463 0.000000112 14 6 -0.000000240 0.000000647 0.000000211 15 6 -0.000000616 0.000000808 0.000000000 16 6 0.000000059 0.000000437 0.000000104 17 6 0.000000028 0.000000309 0.000000094 18 6 -0.000000079 -0.000000071 -0.000000057 19 6 -0.000000345 -0.000001749 -0.000000993 20 6 -0.000000205 -0.000000465 -0.000000254 21 6 0.000000001 -0.000000614 -0.000000381 22 6 0.000000052 -0.000001087 -0.000000562 23 6 -0.000000418 -0.000001243 -0.000000759 24 6 -0.000000508 -0.000001153 -0.000000763 25 6 -0.000000385 -0.000000791 -0.000000505 26 6 -0.000000022 0.000000515 0.000000258 27 6 -0.000000234 0.000000346 -0.000000006 28 6 -0.000000293 0.000000476 0.000000161 29 6 -0.000000137 0.000000917 0.000000296 30 6 0.000000081 0.000001105 0.000000480 31 6 0.000000123 0.000000900 0.000000545 32 1 0.000001097 -0.000001148 0.000000080 33 1 0.000000977 0.000000162 0.000000670 34 1 -0.000000186 -0.000000181 -0.000000089 35 1 -0.000000057 0.000000959 0.000000402 36 1 0.000000067 0.000000294 0.000000201 37 1 0.000000134 -0.000000402 -0.000000114 38 1 0.000000055 -0.000001159 -0.000000507 39 1 -0.000000643 -0.000001362 -0.000000950 40 1 -0.000000551 -0.000000613 -0.000000598 41 1 -0.000000354 0.000000037 -0.000000208 42 1 -0.000000179 0.000001027 0.000000363 43 1 0.000000181 0.000001400 0.000000742 44 1 0.000000663 0.000000483 0.000000542 45 1 0.000000547 0.000000083 0.000000375 46 1 -0.000000853 0.000000550 -0.000000238 47 1 -0.000000844 0.000001053 0.000000014 48 1 -0.000000723 0.000001018 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000039 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= -5.00D-12 DEPred=-2.29D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.58210751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-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 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 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-0.00000 -0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000025 0.000004 NO Predicted change in Energy=-1.181272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680493 12.652122 4.565143 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766335 4.199553 11.972102 10 6 0 3.039763 11.828163 5.583318 11 6 0 1.458913 12.232384 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344642 4.379811 15 6 0 -1.369926 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681602 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362721 10.063659 22 6 0 0.820018 5.786827 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265855 5.345444 9.012163 25 6 0 1.325416 5.920747 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885219 6.083294 33 1 0 0.800384 12.633059 3.523743 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020672 6.776097 10.485701 38 1 0 0.630833 5.739540 11.979778 39 1 0 3.190772 4.948386 8.607663 40 1 0 1.513885 5.969576 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939291 5.185764 6.194607 3.086513 1.350509 7 N 7.633131 5.325271 5.678068 4.516465 2.192197 8 N 2.556047 5.270916 7.405866 2.760247 4.385324 9 N 9.349188 12.699402 13.140766 9.010800 10.179487 10 C 7.219428 5.844006 6.182411 4.074447 2.083232 11 C 6.595977 4.017804 5.281651 3.827864 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775229 4.071884 5.348032 19 C 8.188816 11.582904 12.241454 7.976194 9.179796 20 C 3.982842 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734567 10.828692 6.071168 7.054560 22 C 6.073791 9.959845 11.624008 6.958084 7.965347 23 C 6.764638 10.225718 11.203594 6.762863 8.012626 24 C 6.297181 9.316323 9.898078 5.606451 7.152837 25 C 4.981850 7.997018 8.961798 4.468597 6.129281 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918973 6.822154 4.796762 3.125431 33 H 6.776532 3.411437 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851345 37 H 4.423417 8.746456 11.360298 6.573803 7.304343 38 H 6.770046 10.822194 12.672811 7.979104 8.813110 39 H 7.122441 9.755010 9.734864 5.794653 7.480965 40 H 4.926429 7.376999 7.951951 3.621717 5.633341 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195213 11.291059 7.632472 0.000000 10 C 1.321805 1.358184 5.750362 9.976981 0.000000 11 C 2.203530 1.322417 5.676948 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355082 18 C 5.253646 7.379261 1.378673 6.862441 6.561260 19 C 8.261974 10.414790 6.486625 1.163221 9.128226 20 C 5.644379 7.883938 2.462906 5.393102 6.870768 21 C 6.556409 8.807975 3.732663 4.832395 7.737524 22 C 7.281653 9.533444 4.877859 3.510316 8.356346 23 C 7.207984 9.424041 5.089847 2.592209 8.192312 24 C 6.386253 8.563613 4.252127 3.510803 7.374386 25 C 5.553179 7.756039 2.871232 4.833460 6.673617 26 C 4.022938 4.382451 4.426895 11.345026 4.658958 27 C 4.396838 4.502876 5.181691 11.508517 4.787242 28 C 5.482398 5.080284 6.531170 12.821389 5.634369 29 C 6.175021 5.529949 7.207921 13.914758 6.305134 30 C 5.915500 5.427854 6.690447 13.789893 6.207704 31 C 4.908434 4.873105 5.365947 12.571721 5.433827 32 H 2.101074 2.151185 6.371524 9.685091 1.081949 33 H 3.232397 2.149346 6.170081 12.300230 3.147146 34 H 3.262999 5.058670 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909622 8.932966 3.350806 7.717452 8.208698 37 H 6.923248 9.125749 4.073565 5.635903 8.126737 38 H 8.111472 10.342229 5.835937 3.493278 9.153632 39 H 6.646562 8.714924 4.891960 3.494491 7.516702 40 H 5.143589 7.243605 2.525537 5.647320 6.242418 41 H 4.188413 4.577616 4.923456 10.698695 4.595732 42 H 7.122866 6.256765 8.280926 14.915694 7.130741 43 H 6.712465 6.093354 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985955 2.990063 9.638145 6.684028 47 H 6.642926 7.932710 3.470417 10.546506 7.753033 48 H 6.086535 6.954894 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395032 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282672 4.933504 5.478243 21 C 8.387343 6.411919 6.528212 6.146269 6.769016 22 C 9.269586 7.492016 7.594777 7.344563 7.885158 23 C 9.276124 7.683367 7.628820 7.543308 7.934232 24 C 8.393957 6.839690 6.597736 6.599000 6.872922 25 C 7.415398 5.641222 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874273 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626077 6.564997 6.820604 6.312873 7.046725 38 H 10.104620 8.352759 8.556320 8.275258 8.863514 39 H 8.646967 7.296847 6.938853 7.074684 7.214798 40 H 6.870124 5.155224 4.626955 4.613649 4.791249 41 H 4.048371 3.828854 2.726278 3.862662 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778156 7.957521 7.075142 8.929976 7.175057 33 H 5.731465 7.623085 7.225664 11.307629 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885165 6.130628 45 H 2.556775 3.927364 3.540330 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083855 47 H 2.690402 4.482075 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136343 7.052398 28 C 10.081119 10.988214 10.717048 9.472526 8.413225 29 C 10.846592 11.853366 11.708250 10.518024 9.377286 30 C 10.332278 11.439218 11.457122 10.361450 9.131461 31 C 8.978956 10.109910 10.189646 9.146668 7.884832 32 H 7.950992 8.403061 8.135529 7.371957 6.861302 33 H 9.105906 10.073213 10.138295 9.240114 8.181436 34 H 5.102810 5.998492 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388245 6.405628 42 H 11.923649 12.919314 12.745114 11.534177 10.415440 43 H 11.065159 12.224298 12.324940 11.274809 10.012101 44 H 7.095113 8.253852 8.567161 7.791013 6.554648 45 H 5.426187 6.526769 6.825633 6.107253 4.917468 46 H 6.440605 7.428211 7.307456 6.150569 4.919986 47 H 6.779509 7.936331 8.091868 7.127203 5.814828 48 H 7.831911 8.934951 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175269 3.709760 4.123657 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340646 9.143682 10.514315 11.166375 10.527568 38 H 10.055502 10.629006 12.014584 12.850477 12.390219 39 H 8.144257 8.173404 9.454848 10.592513 10.577948 40 H 5.893157 6.116850 7.454665 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762347 8.544080 5.215458 5.207899 37 H 9.150504 8.406367 9.278421 5.631157 6.818190 38 H 11.044669 9.158207 10.911181 7.021976 8.942643 39 H 9.440848 7.425834 9.519160 5.018947 8.084039 40 H 7.126617 6.496768 7.598597 2.751822 5.630517 41 H 3.369662 5.280053 4.272446 3.172681 4.523885 42 H 3.390750 7.977502 4.877984 6.933499 6.066761 43 H 2.136516 7.994208 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246822 7.427317 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803786 10.085492 7.323704 5.425322 42 H 11.096165 12.249420 13.921810 11.567043 9.485202 43 H 9.734938 11.177503 13.144217 11.543309 9.235525 44 H 6.030353 7.107087 9.061111 8.306154 6.113427 45 H 4.832723 5.528845 7.345038 6.678441 4.606715 46 H 5.806962 6.876203 8.453110 6.377275 4.041477 47 H 5.372186 6.964994 8.865011 7.545887 5.158542 48 H 6.702983 8.111892 9.923971 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608974065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000024 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000100 0.000000731 0.000000382 2 9 0.000000313 0.000001126 0.000000690 3 9 -0.000000492 0.000000309 -0.000000118 4 8 -0.000000142 -0.000000074 -0.000000056 5 7 0.000000635 -0.000000355 0.000000428 6 7 0.000000716 -0.000000532 0.000000141 7 7 0.000001257 -0.000000619 0.000000515 8 7 -0.000000090 0.000000064 -0.000000134 9 7 -0.000000407 -0.000002076 -0.000001173 10 6 0.000001005 -0.000000645 0.000000063 11 6 0.000000977 -0.000000105 0.000000463 12 6 0.000000504 0.000000264 0.000000380 13 6 -0.000000021 0.000000223 0.000000200 14 6 -0.000000166 0.000000696 0.000000182 15 6 -0.000000707 0.000000843 -0.000000013 16 6 -0.000000259 0.000000494 0.000000134 17 6 -0.000000082 0.000000299 0.000000159 18 6 -0.000000192 -0.000000005 -0.000000096 19 6 -0.000000344 -0.000001739 -0.000000953 20 6 -0.000000168 -0.000000487 -0.000000344 21 6 -0.000000056 -0.000000644 -0.000000250 22 6 -0.000000193 -0.000001014 -0.000000482 23 6 -0.000000219 -0.000001350 -0.000000756 24 6 -0.000000418 -0.000001148 -0.000000804 25 6 -0.000000421 -0.000000693 -0.000000607 26 6 -0.000000041 0.000000540 0.000000199 27 6 -0.000000231 0.000000316 0.000000019 28 6 -0.000000277 0.000000538 0.000000004 29 6 -0.000000135 0.000000880 0.000000351 30 6 0.000000066 0.000001093 0.000000560 31 6 0.000000118 0.000000923 0.000000427 32 1 0.000001012 -0.000001188 0.000000061 33 1 0.000000905 0.000000202 0.000000568 34 1 -0.000000167 -0.000000115 -0.000000216 35 1 -0.000000028 0.000000959 0.000000414 36 1 0.000000024 0.000000331 0.000000123 37 1 0.000000165 -0.000000467 -0.000000112 38 1 0.000000035 -0.000001176 -0.000000490 39 1 -0.000000612 -0.000001346 -0.000000976 40 1 -0.000000511 -0.000000613 -0.000000565 41 1 -0.000000352 0.000000022 -0.000000175 42 1 -0.000000181 0.000001031 0.000000363 43 1 0.000000196 0.000001398 0.000000736 44 1 0.000000665 0.000000475 0.000000622 45 1 0.000000558 0.000000037 0.000000322 46 1 -0.000000813 0.000000536 -0.000000221 47 1 -0.000000809 0.000001065 0.000000007 48 1 -0.000000718 0.000000994 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000035 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= 5.23D-11 DEPred=-1.18D-11 R=-4.43D+00 Trust test=-4.43D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.12320129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 -0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13220 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0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.807054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941473 5.938237 7 7 0 2.680518 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199565 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232366 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362685 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325434 5.920788 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885205 6.083315 33 1 0 0.800420 12.633036 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020705 6.776028 10.485695 38 1 0 0.630804 5.739477 11.979769 39 1 0 3.190807 4.948461 8.607671 40 1 0 1.513916 5.969645 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497012 3.635662 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633138 5.325283 5.678062 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010798 10.179477 10 C 7.219428 5.844016 6.182426 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827847 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543211 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976193 9.179786 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203590 6.762862 8.012618 24 C 6.297183 9.316314 9.898063 5.606437 7.152802 25 C 4.981852 7.997008 8.961783 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822179 4.796761 3.125431 33 H 6.776551 3.411447 5.104301 4.321751 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746482 11.360317 6.573825 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754993 9.734839 5.794629 7.480911 40 H 4.926433 7.376979 7.951924 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195197 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976954 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261958 10.414766 6.486625 1.163221 9.128201 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877861 3.510317 8.356357 23 C 7.207970 9.424020 5.089848 2.592209 8.192289 24 C 6.386210 8.563559 4.252124 3.510804 7.374331 25 C 5.553135 7.755988 2.871228 4.833460 6.673564 26 C 4.022950 4.382451 4.426895 11.345024 4.658967 27 C 4.396856 4.502871 5.181689 11.508514 4.787254 28 C 5.482418 5.080283 6.531169 12.821386 5.634384 29 C 6.175038 5.529954 7.207921 13.914756 6.305151 30 C 5.915514 5.427863 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685056 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350806 7.717456 8.208696 37 H 6.923289 9.125800 4.073572 5.635902 8.126782 38 H 8.111500 10.342262 5.835941 3.493278 9.153660 39 H 6.646498 8.714842 4.891956 3.494492 7.516620 40 H 5.143517 7.243522 2.525530 5.647320 6.242335 41 H 4.188431 4.577605 4.923454 10.698692 4.595740 42 H 7.122885 6.256771 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971957 8.927801 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276112 7.683369 7.628821 7.543309 7.934235 24 C 8.393915 6.839672 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626129 6.565040 6.820629 6.312882 7.046718 38 H 10.104656 8.352790 8.556337 8.275264 8.863509 39 H 8.646900 7.296814 6.938832 7.074679 7.214809 40 H 6.870053 5.155183 4.626926 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929943 7.175038 33 H 5.731467 7.623101 7.225668 11.307616 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741403 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187497 8.573711 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052383 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846604 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439229 11.457122 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884820 32 H 7.951004 8.403066 8.135501 7.371895 6.861242 33 H 9.105935 10.073234 10.138286 9.240075 8.181399 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095141 8.253875 8.567166 7.790999 6.554633 45 H 5.426216 6.526792 6.825638 6.107238 4.917449 46 H 6.440601 7.428208 7.307460 6.150579 4.919997 47 H 6.779498 7.936323 8.091871 7.127216 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175251 3.709730 4.123627 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144235 8.173380 9.454824 10.592491 10.577928 40 H 5.893130 6.116822 7.454638 8.467370 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207898 37 H 9.150528 8.406407 9.278477 5.631176 6.818200 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440828 7.425742 9.519097 5.018926 8.084033 40 H 7.126594 6.496679 7.598531 2.751788 5.630509 41 H 3.369662 5.280068 4.272413 3.172680 4.523885 42 H 3.390750 7.977527 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887297 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085506 7.323678 5.425292 42 H 11.096166 12.249442 13.921825 11.567021 9.485178 43 H 9.734942 11.177527 13.144235 11.543290 9.235504 44 H 6.030368 7.107134 9.061145 8.306126 6.113393 45 H 4.832732 5.528893 7.345072 6.678411 4.606675 46 H 5.806958 6.876196 8.453104 6.377289 4.041496 47 H 5.372178 6.964975 8.864998 7.545907 5.158568 48 H 6.702979 8.111888 9.923968 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610419693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000022 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000088 0.000000779 0.000000314 2 9 0.000000314 0.000001117 0.000000686 3 9 -0.000000481 0.000000319 -0.000000142 4 8 -0.000000155 -0.000000044 -0.000000175 5 7 0.000000766 0.000000019 0.000000214 6 7 0.000000884 -0.000000707 0.000000258 7 7 0.000000886 -0.000000526 0.000000304 8 7 -0.000000262 0.000000051 -0.000000004 9 7 -0.000000453 -0.000002050 -0.000001203 10 6 0.000000977 -0.000000888 0.000000247 11 6 0.000000944 -0.000000086 0.000000452 12 6 0.000000477 0.000000094 0.000000368 13 6 0.000000074 0.000000402 0.000000127 14 6 -0.000000212 0.000000657 0.000000197 15 6 -0.000000641 0.000000811 -0.000000005 16 6 -0.000000052 0.000000463 0.000000104 17 6 0.000000048 0.000000305 0.000000077 18 6 -0.000000083 -0.000000073 -0.000000034 19 6 -0.000000098 -0.000001897 -0.000000761 20 6 -0.000000204 -0.000000460 -0.000000281 21 6 -0.000000024 -0.000000595 -0.000000441 22 6 -0.000000160 -0.000000992 -0.000000484 23 6 -0.000000466 -0.000001214 -0.000000835 24 6 -0.000000472 -0.000001141 -0.000000966 25 6 -0.000000464 -0.000000742 -0.000000524 26 6 -0.000000021 0.000000522 0.000000239 27 6 -0.000000229 0.000000341 -0.000000007 28 6 -0.000000290 0.000000489 0.000000135 29 6 -0.000000132 0.000000906 0.000000308 30 6 0.000000082 0.000001104 0.000000489 31 6 0.000000113 0.000000906 0.000000530 32 1 0.000001089 -0.000001166 0.000000088 33 1 0.000000970 0.000000161 0.000000676 34 1 -0.000000191 -0.000000168 -0.000000113 35 1 -0.000000053 0.000000962 0.000000404 36 1 0.000000058 0.000000304 0.000000184 37 1 0.000000163 -0.000000410 -0.000000106 38 1 0.000000075 -0.000001160 -0.000000470 39 1 -0.000000614 -0.000001392 -0.000000945 40 1 -0.000000541 -0.000000635 -0.000000575 41 1 -0.000000358 0.000000036 -0.000000201 42 1 -0.000000180 0.000001029 0.000000362 43 1 0.000000182 0.000001400 0.000000741 44 1 0.000000668 0.000000478 0.000000558 45 1 0.000000553 0.000000072 0.000000375 46 1 -0.000000842 0.000000547 -0.000000232 47 1 -0.000000835 0.000001057 0.000000012 48 1 -0.000000721 0.000001014 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000618 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 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= -2.09D-11 DEPred=-9.81D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.36145891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.040825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979602 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391729 9.344676 -0.041136 4 8 0 1.083768 8.428162 4.480961 5 7 0 1.110807 11.214840 5.090538 6 7 0 2.125985 10.941474 5.938218 7 7 0 2.680482 12.652132 4.565145 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766333 4.199548 11.972102 10 6 0 3.039759 11.828169 5.583314 11 6 0 1.458902 12.232391 4.281690 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369921 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681597 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110587 6.362737 10.063661 22 6 0 0.820025 5.786842 10.912814 23 6 0 2.016294 5.273464 10.389818 24 6 0 2.265846 5.345424 9.012161 25 6 0 1.325408 5.920728 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188590 9.284528 1.974892 28 6 0 1.303373 9.709078 0.659854 29 6 0 0.339655 10.492829 0.044277 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997561 11.885226 6.083287 33 1 0 0.800369 12.633068 3.523752 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733847 7.070069 8.960987 37 1 0 -1.020657 6.776129 10.485703 38 1 0 0.630847 5.739570 11.979782 39 1 0 3.190756 4.948351 8.607659 40 1 0 1.513870 5.969544 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462839 10.805722 -0.986422 43 1 0 -1.565311 11.471707 0.356971 44 1 0 -0.941798 11.087774 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490338 6.497005 3.635661 47 1 0 -2.265405 6.519773 3.637627 48 1 0 -1.371606 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185761 6.194599 3.086512 1.350509 7 N 7.633126 5.325267 5.678069 4.516471 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699402 13.140768 9.010801 10.179492 10 C 7.219426 5.844003 6.182404 4.074449 2.083232 11 C 6.595972 4.017800 5.281656 3.827870 1.345665 12 C 4.088682 3.015326 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346594 9.525984 4.976861 5.927830 18 C 2.543211 6.359072 8.775229 4.071883 5.348032 19 C 8.188816 11.582905 12.241456 7.976195 9.179801 20 C 3.982842 7.642765 9.471579 4.748526 6.060820 21 C 4.699233 8.734561 10.828688 6.071162 7.054549 22 C 6.073791 9.959839 11.624004 6.958079 7.965338 23 C 6.764638 10.225718 11.203595 6.762863 8.012629 24 C 6.297180 9.316327 9.898084 5.606457 7.152852 25 C 4.981849 7.997023 8.961804 4.468604 6.129297 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918969 6.822144 4.796763 3.125431 33 H 6.776524 3.411433 5.104349 4.321781 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746445 11.360289 6.573793 7.304321 38 H 6.770047 10.822186 12.672805 7.979097 8.813094 39 H 7.122440 9.755019 9.734875 5.794664 7.480990 40 H 4.926427 7.377009 7.951963 3.621733 5.633369 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994216 6.125086 43 H 7.374413 2.555528 4.510091 5.769582 5.443734 44 H 4.150500 2.316473 6.159692 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190212 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446451 0.000000 9 N 9.195220 11.291070 7.632473 0.000000 10 C 1.321805 1.358184 5.750367 9.976992 0.000000 11 C 2.203530 1.322417 5.676951 11.357519 2.087278 12 C 2.435020 3.603345 3.376479 10.049091 3.473956 13 C 3.297842 4.422842 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743677 6.945896 3.172144 10.364899 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039420 8.044839 2.306741 7.760518 7.355083 18 C 5.253649 7.379263 1.378673 6.862442 6.561264 19 C 8.261981 10.414800 6.486625 1.163221 9.128237 20 C 5.644382 7.883942 2.462905 5.393102 6.870774 21 C 6.556399 8.807964 3.732661 4.832395 7.737515 22 C 7.281646 9.533436 4.877857 3.510317 8.356340 23 C 7.207990 9.424049 5.089847 2.592210 8.192321 24 C 6.386272 8.563636 4.252127 3.510804 7.374410 25 C 5.553199 7.756062 2.871233 4.833460 6.673641 26 C 4.022933 4.382452 4.426895 11.345026 4.658954 27 C 4.396832 4.502878 5.181691 11.508518 4.787238 28 C 5.482391 5.080284 6.531171 12.821390 5.634362 29 C 6.175014 5.529947 7.207921 13.914759 6.305127 30 C 5.915494 5.427850 6.690447 13.789894 6.207698 31 C 4.908429 4.873102 5.365947 12.571722 5.433822 32 H 2.101074 2.151185 6.371529 9.685105 1.081949 33 H 3.232397 2.149346 6.170083 12.300236 3.147146 34 H 3.263000 5.058677 1.906683 8.163000 4.411189 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932963 3.350806 7.717451 8.208698 37 H 6.923228 9.125725 4.073562 5.635904 8.126716 38 H 8.111458 10.342213 5.835935 3.493279 9.153617 39 H 6.646592 8.714961 4.891962 3.494491 7.516739 40 H 5.143623 7.243642 2.525540 5.647321 6.242457 41 H 4.188407 4.577621 4.923457 10.698697 4.595728 42 H 7.122859 6.256762 8.280927 14.915695 7.130733 43 H 6.712460 6.093348 7.452642 14.704489 6.974841 44 H 3.262905 3.954964 4.085783 10.978681 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985960 2.990061 9.638143 6.684029 47 H 6.642925 7.932711 3.470416 10.546505 7.753033 48 H 6.086532 6.954895 4.179173 11.326852 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915578 4.672506 18 C 6.681403 4.387817 4.270030 3.670743 4.346645 19 C 10.395039 8.971957 8.927802 8.919857 9.263325 20 C 7.400801 5.369039 5.282672 4.933504 5.478243 21 C 8.387331 6.411908 6.528205 6.146266 6.769018 22 C 9.269577 7.492007 7.594771 7.344562 7.885159 23 C 9.276129 7.683367 7.628820 7.543307 7.934231 24 C 8.393976 6.839698 6.597741 6.599001 6.872918 25 C 7.415417 5.641231 5.342553 5.237038 5.562481 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752903 3.588085 2.534632 3.622768 3.664271 28 C 4.416899 4.729875 3.809715 4.770088 4.655184 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601944 4.874274 5.925682 34 H 4.415404 2.666160 1.923664 2.470062 3.065412 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131699 5.747475 5.876953 4.951735 5.671632 37 H 8.626053 6.564977 6.820593 6.312869 7.046728 38 H 10.104604 8.352745 8.556312 8.275256 8.863516 39 H 8.646997 7.296862 6.938862 7.074686 7.214793 40 H 6.870156 5.155243 4.626968 4.613652 4.791242 41 H 4.048378 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081097 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717685 1.403242 22 C 5.979254 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519085 7.365225 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224539 7.967911 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491487 7.769957 32 H 6.778159 7.957523 7.075146 8.929989 7.175064 33 H 5.731464 7.623079 7.225662 11.307635 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828993 2.741412 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675960 3.408626 40 H 3.784554 4.035308 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787641 8.671975 13.627039 9.876250 44 H 3.379661 5.139466 5.008726 9.885165 6.130625 45 H 2.556774 3.927360 3.540326 8.132681 4.485840 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482079 4.395360 9.435928 5.582073 48 H 3.436364 5.706835 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077171 9.030880 7.922158 6.712046 27 C 8.697868 9.605004 9.358670 8.136349 7.052404 28 C 10.081114 10.988209 10.717049 9.472532 8.413231 29 C 10.846587 11.853361 11.708250 10.518029 9.377291 30 C 10.332272 11.439213 11.457122 10.361455 9.131467 31 C 8.978950 10.109905 10.189646 9.146673 7.884837 32 H 7.950984 8.403056 8.135541 7.371985 6.861328 33 H 9.105893 10.073203 10.138299 9.240130 8.181453 34 H 5.102805 5.998488 5.846029 4.729617 3.535354 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932184 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662339 7.388252 6.405635 42 H 11.923643 12.919310 12.745115 11.534182 10.415445 43 H 11.065153 12.224293 12.324939 11.274813 10.012106 44 H 7.095100 8.253841 8.567160 7.791020 6.554655 45 H 5.426174 6.526758 6.825632 6.107261 4.917477 46 H 6.440607 7.428212 7.307455 6.150564 4.919981 47 H 6.779514 7.936335 8.091867 7.127197 5.814821 48 H 7.831911 8.934951 8.934949 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626960 5.615413 6.434897 7.196436 7.206172 33 H 3.175276 3.709771 4.123668 4.110916 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220820 37 H 8.340635 9.143672 10.514306 11.166365 10.527557 38 H 10.055495 10.628999 12.014577 12.850469 12.390211 39 H 8.144267 8.173414 9.454858 10.592523 10.577957 40 H 5.893169 6.116863 7.454677 8.467405 8.313504 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653387 4.731833 5.436317 5.219646 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042236 4.992269 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861099 8.762349 8.544072 5.215457 5.207899 37 H 9.150493 8.406346 9.278396 5.631148 6.818186 38 H 11.044661 9.158193 10.911164 7.021970 8.942640 39 H 9.440857 7.425875 9.519187 5.018956 8.084042 40 H 7.126628 6.496809 7.598626 2.751838 5.630520 41 H 3.369662 5.280048 4.272459 3.172681 4.523886 42 H 3.390750 7.977492 4.877991 6.933499 6.066760 43 H 2.136516 7.994201 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109557 4.603398 3.784961 2.558643 3.023081 46 H 4.246823 7.427317 6.271341 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803777 10.085485 7.323715 5.425336 42 H 11.096164 12.249410 13.921802 11.567053 9.485212 43 H 9.734936 11.177492 13.144209 11.543318 9.235534 44 H 6.030346 7.107066 9.061096 8.306167 6.113443 45 H 4.832718 5.528823 7.345022 6.678454 4.606733 46 H 5.806964 6.876207 8.453113 6.377268 4.041467 47 H 5.372190 6.965003 8.865018 7.545878 5.158529 48 H 6.702985 8.111894 9.923972 8.087148 5.702620 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390403 6.054175 4.766646 4.410674 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608206276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000032 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2257 201. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000120 0.000000734 0.000000379 2 9 0.000000332 0.000001121 0.000000680 3 9 -0.000000479 0.000000300 -0.000000123 4 8 -0.000000163 -0.000000069 -0.000000024 5 7 0.000000741 -0.000000368 0.000000514 6 7 0.000000597 -0.000000497 0.000000048 7 7 0.000001318 -0.000000543 0.000000457 8 7 -0.000000096 0.000000074 -0.000000138 9 7 -0.000000372 -0.000002101 -0.000001141 10 6 0.000000985 -0.000000708 0.000000126 11 6 0.000000867 -0.000000198 0.000000462 12 6 0.000000565 0.000000328 0.000000381 13 6 -0.000000038 0.000000210 0.000000211 14 6 -0.000000161 0.000000684 0.000000174 15 6 -0.000000723 0.000000852 -0.000000018 16 6 -0.000000286 0.000000484 0.000000178 17 6 -0.000000084 0.000000301 0.000000174 18 6 -0.000000173 0.000000016 -0.000000179 19 6 -0.000000552 -0.000001604 -0.000001137 20 6 -0.000000164 -0.000000482 -0.000000382 21 6 -0.000000011 -0.000000681 -0.000000164 22 6 -0.000000073 -0.000001068 -0.000000519 23 6 -0.000000171 -0.000001375 -0.000000746 24 6 -0.000000433 -0.000001161 -0.000000631 25 6 -0.000000373 -0.000000712 -0.000000586 26 6 -0.000000042 0.000000538 0.000000190 27 6 -0.000000245 0.000000310 0.000000050 28 6 -0.000000274 0.000000550 -0.000000029 29 6 -0.000000141 0.000000879 0.000000350 30 6 0.000000046 0.000001092 0.000000601 31 6 0.000000117 0.000000925 0.000000405 32 1 0.000001046 -0.000001180 0.000000076 33 1 0.000000920 0.000000216 0.000000563 34 1 -0.000000154 -0.000000107 -0.000000240 35 1 -0.000000021 0.000000957 0.000000419 36 1 -0.000000009 0.000000330 0.000000134 37 1 0.000000141 -0.000000475 -0.000000108 38 1 0.000000022 -0.000001178 -0.000000524 39 1 -0.000000636 -0.000001321 -0.000000980 40 1 -0.000000502 -0.000000607 -0.000000569 41 1 -0.000000355 0.000000019 -0.000000170 42 1 -0.000000180 0.000001033 0.000000358 43 1 0.000000203 0.000001396 0.000000731 44 1 0.000000667 0.000000465 0.000000646 45 1 0.000000556 0.000000037 0.000000288 46 1 -0.000000810 0.000000536 -0.000000219 47 1 -0.000000803 0.000001064 0.000000003 48 1 -0.000000717 0.000000986 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000618 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 0.000000049 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.64D-11 DEPred=-2.04D-11 R=-8.02D-01 Trust test=-8.02D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.91810556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.358054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699427 2 9 0 -1.992928 10.817318 2.789999 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938239 7 7 0 2.680522 12.652094 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766345 4.199566 11.972100 10 6 0 3.039771 11.828148 5.583332 11 6 0 1.458940 12.232363 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362681 10.063655 22 6 0 0.820001 5.786790 10.912807 23 6 0 2.016301 5.273474 10.389818 24 6 0 2.265878 5.345492 9.012168 25 6 0 1.325436 5.920792 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785716 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885203 6.083319 33 1 0 0.800425 12.633033 3.523716 34 1 0 0.898001 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144135 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020708 6.776021 10.485694 38 1 0 0.630802 5.739471 11.979768 39 1 0 3.190811 4.948468 8.607672 40 1 0 1.513920 5.969652 7.105315 41 1 0 1.961096 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941788 11.087790 4.836459 45 1 0 -0.251483 10.115238 6.146727 46 1 0 -0.490354 6.497012 3.635663 47 1 0 -2.265420 6.519786 3.637637 48 1 0 -1.371625 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883779 5.610027 2.852690 0.000000 6 N 5.939288 5.185771 6.194631 3.086518 1.350509 7 N 7.633139 5.325285 5.678062 4.516448 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140761 9.010798 10.179475 10 C 7.219427 5.844018 6.182429 4.074442 2.083233 11 C 6.595990 4.017816 5.281635 3.827845 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976192 9.179785 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734584 10.828702 6.071181 7.054586 22 C 6.073791 9.959858 11.624015 6.958095 7.965366 23 C 6.764639 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316313 9.898061 5.606435 7.152798 25 C 4.981853 7.997007 8.961782 4.468579 6.129242 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800009 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682273 32 H 8.007337 6.918984 6.822183 4.796761 3.125431 33 H 6.776553 3.411449 5.104297 4.321748 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250544 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605828 6.040634 6.851351 37 H 4.423415 8.746485 11.360319 6.573827 7.304395 38 H 6.770045 10.822215 12.672826 7.979121 8.813145 39 H 7.122444 9.754991 9.734836 5.794626 7.480905 40 H 4.926434 7.376977 7.951921 3.621679 5.633272 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443745 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463483 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195194 11.291028 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976950 0.000000 11 C 2.203530 1.322417 5.676940 11.357491 2.087278 12 C 2.435018 3.603345 3.376480 10.049089 3.473956 13 C 3.297850 4.422835 2.970391 10.011488 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945888 3.172147 10.364905 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253637 7.379255 1.378673 6.862443 6.561250 19 C 8.261955 10.414762 6.486626 1.163221 9.128197 20 C 5.644367 7.883926 2.462906 5.393103 6.870752 21 C 6.556427 8.807998 3.732667 4.832395 7.737542 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207967 9.424017 5.089848 2.592209 8.192286 24 C 6.386205 8.563552 4.252124 3.510804 7.374324 25 C 5.553130 7.755981 2.871228 4.833460 6.673558 26 C 4.022952 4.382451 4.426895 11.345024 4.658968 27 C 4.396858 4.502871 5.181689 11.508514 4.787256 28 C 5.482420 5.080283 6.531169 12.821385 5.634387 29 C 6.175041 5.529956 7.207921 13.914755 6.305154 30 C 5.915516 5.427865 6.690447 13.789892 6.207722 31 C 4.908447 4.873114 5.365948 12.571721 5.433841 32 H 2.101074 2.151185 6.371508 9.685051 1.081949 33 H 3.232396 2.149346 6.170075 12.300213 3.147146 34 H 3.262997 5.058653 1.906681 8.162999 4.411175 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932973 3.350807 7.717456 8.208694 37 H 6.923292 9.125804 4.073572 5.635902 8.126785 38 H 8.111502 10.342265 5.835941 3.493278 9.153662 39 H 6.646491 8.714833 4.891956 3.494492 7.516611 40 H 5.143509 7.243513 2.525530 5.647320 6.242326 41 H 4.188433 4.577604 4.923453 10.698691 4.595741 42 H 7.122887 6.256773 8.280926 14.915691 7.130762 43 H 6.712480 6.093369 7.452643 14.704487 6.974865 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086544 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395014 8.971957 8.927801 8.919858 9.263330 20 C 7.400794 5.369046 5.282674 4.933505 5.478244 21 C 8.387370 6.411947 6.528227 6.146273 6.769012 22 C 9.269605 7.492039 7.594789 7.344567 7.885156 23 C 9.276109 7.683369 7.628821 7.543309 7.934236 24 C 8.393910 6.839670 6.597723 6.598998 6.872930 25 C 7.415352 5.641200 5.342532 5.237033 5.562494 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415381 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626134 6.565045 6.820631 6.312883 7.046717 38 H 10.104659 8.352793 8.556339 8.275264 8.863509 39 H 8.646893 7.296811 6.938830 7.074679 7.214810 40 H 6.870045 5.155179 4.626924 4.613642 4.791264 41 H 4.048351 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012788 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853121 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778148 7.957510 7.075126 8.929938 7.175035 33 H 5.731468 7.623102 7.225668 11.307615 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883559 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139489 5.008741 9.885169 6.130637 45 H 2.556775 3.927373 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573712 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922140 6.712025 27 C 8.697885 9.605017 9.358668 8.136328 7.052382 28 C 10.081131 10.988223 10.717046 9.472511 8.413210 29 C 10.846605 11.853376 11.708248 10.518010 9.377271 30 C 10.332292 11.439230 11.457122 10.361438 9.131448 31 C 8.978971 10.109923 10.189647 9.146656 7.884819 32 H 7.951004 8.403065 8.135496 7.371887 6.861235 33 H 9.105937 10.073236 10.138284 9.240071 8.181395 34 H 5.102822 5.998502 5.846028 4.729599 3.535330 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247274 9.039776 8.662334 7.388229 6.405611 42 H 11.923661 12.919324 12.745112 11.534163 10.415426 43 H 11.065174 12.224310 12.324940 11.274797 10.012089 44 H 7.095144 8.253878 8.567167 7.790998 6.554631 45 H 5.426218 6.526795 6.825638 6.107236 4.917447 46 H 6.440600 7.428208 7.307460 6.150580 4.919998 47 H 6.779497 7.936322 8.091871 7.127217 5.814842 48 H 7.831908 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615439 6.434931 7.196472 7.206201 33 H 3.175249 3.709726 4.123623 4.110884 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143705 10.514338 11.166399 10.527594 38 H 10.055521 10.629023 12.014600 12.850494 12.390238 39 H 8.144233 8.173377 9.454822 10.592488 10.577925 40 H 5.893128 6.116819 7.454636 8.467367 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731826 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992243 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762337 8.544101 5.215459 5.207898 37 H 9.150531 8.406409 9.278483 5.631178 6.818201 38 H 11.044688 9.158233 10.911223 7.021991 8.942649 39 H 9.440826 7.425732 9.519090 5.018924 8.084032 40 H 7.126592 6.496669 7.598524 2.751785 5.630509 41 H 3.369662 5.280070 4.272409 3.172680 4.523885 42 H 3.390750 7.977531 4.877960 6.933499 6.066762 43 H 2.136516 7.994231 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271315 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323676 5.425288 42 H 11.096166 12.249444 13.921827 11.567019 9.485176 43 H 9.734942 11.177530 13.144237 11.543288 9.235502 44 H 6.030369 7.107139 9.061149 8.306123 6.113390 45 H 4.832733 5.528897 7.345075 6.678409 4.606671 46 H 5.806957 6.876195 8.453104 6.377291 4.041498 47 H 5.372177 6.964973 8.864996 7.545909 5.158571 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610738649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000034 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000128 0.000000784 0.000000295 2 9 0.000000316 0.000001117 0.000000684 3 9 -0.000000475 0.000000319 -0.000000152 4 8 -0.000000167 -0.000000038 -0.000000200 5 7 0.000000808 0.000000043 0.000000224 6 7 0.000000871 -0.000000670 0.000000212 7 7 0.000000883 -0.000000452 0.000000229 8 7 -0.000000354 0.000000085 -0.000000034 9 7 -0.000000435 -0.000002062 -0.000001183 10 6 0.000000948 -0.000000998 0.000000337 11 6 0.000000912 -0.000000143 0.000000488 12 6 0.000000506 0.000000060 0.000000375 13 6 0.000000100 0.000000463 0.000000110 14 6 -0.000000237 0.000000645 0.000000213 15 6 -0.000000615 0.000000807 -0.000000002 16 6 0.000000067 0.000000434 0.000000122 17 6 0.000000039 0.000000307 0.000000087 18 6 -0.000000071 -0.000000072 -0.000000062 19 6 -0.000000240 -0.000001813 -0.000000898 20 6 -0.000000209 -0.000000464 -0.000000255 21 6 -0.000000020 -0.000000599 -0.000000400 22 6 -0.000000034 -0.000001048 -0.000000530 23 6 -0.000000427 -0.000001238 -0.000000766 24 6 -0.000000495 -0.000001145 -0.000000864 25 6 -0.000000403 -0.000000781 -0.000000524 26 6 -0.000000021 0.000000515 0.000000253 27 6 -0.000000235 0.000000347 -0.000000006 28 6 -0.000000293 0.000000473 0.000000169 29 6 -0.000000138 0.000000918 0.000000292 30 6 0.000000079 0.000001106 0.000000481 31 6 0.000000121 0.000000901 0.000000550 32 1 0.000001100 -0.000001148 0.000000082 33 1 0.000000979 0.000000162 0.000000670 34 1 -0.000000191 -0.000000179 -0.000000089 35 1 -0.000000058 0.000000960 0.000000399 36 1 0.000000069 0.000000294 0.000000200 37 1 0.000000140 -0.000000404 -0.000000117 38 1 0.000000057 -0.000001162 -0.000000495 39 1 -0.000000633 -0.000001368 -0.000000949 40 1 -0.000000553 -0.000000613 -0.000000590 41 1 -0.000000356 0.000000040 -0.000000210 42 1 -0.000000179 0.000001027 0.000000361 43 1 0.000000181 0.000001401 0.000000741 44 1 0.000000662 0.000000483 0.000000539 45 1 0.000000548 0.000000083 0.000000375 46 1 -0.000000855 0.000000551 -0.000000238 47 1 -0.000000845 0.000001052 0.000000014 48 1 -0.000000723 0.000001017 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000618 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 0.000000040 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= -8.64D-12 DEPred=-2.36D-11 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.72020685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 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-0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.235476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428163 4.480960 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938223 7 7 0 2.680493 12.652122 4.565143 8 7 0 -0.489387 7.380081 6.492347 9 7 0 3.766336 4.199553 11.972102 10 6 0 3.039763 11.828163 5.583318 11 6 0 1.458913 12.232384 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344642 4.379811 15 6 0 -1.369926 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681602 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110595 6.362721 10.063659 22 6 0 0.820018 5.786827 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265855 5.345443 9.012163 25 6 0 1.325416 5.920746 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997563 11.885219 6.083295 33 1 0 0.800384 12.633059 3.523743 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020672 6.776098 10.485701 38 1 0 0.630834 5.739541 11.979778 39 1 0 3.190772 4.948385 8.607663 40 1 0 1.513884 5.969576 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427552 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939291 5.185764 6.194608 3.086513 1.350509 7 N 7.633130 5.325271 5.678068 4.516465 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385324 9 N 9.349189 12.699402 13.140767 9.010800 10.179488 10 C 7.219427 5.844006 6.182411 4.074447 2.083232 11 C 6.595977 4.017804 5.281651 3.827864 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775229 4.071884 5.348032 19 C 8.188816 11.582905 12.241455 7.976194 9.179796 20 C 3.982842 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734567 10.828692 6.071167 7.054560 22 C 6.073791 9.959844 11.624008 6.958084 7.965346 23 C 6.764638 10.225718 11.203594 6.762863 8.012626 24 C 6.297181 9.316323 9.898078 5.606451 7.152837 25 C 4.981850 7.997018 8.961798 4.468597 6.129281 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682267 32 H 8.007342 6.918973 6.822154 4.796762 3.125431 33 H 6.776532 3.411437 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423417 8.746456 11.360298 6.573803 7.304342 38 H 6.770047 10.822194 12.672811 7.979104 8.813109 39 H 7.122441 9.755011 9.734864 5.794653 7.480966 40 H 4.926429 7.377000 7.951951 3.621717 5.633341 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846191 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195213 11.291059 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976981 0.000000 11 C 2.203530 1.322417 5.676948 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364901 6.792777 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355082 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261974 10.414790 6.486625 1.163221 9.128226 20 C 5.644378 7.883938 2.462906 5.393102 6.870768 21 C 6.556408 8.807975 3.732663 4.832395 7.737523 22 C 7.281653 9.533443 4.877859 3.510317 8.356346 23 C 7.207984 9.424041 5.089848 2.592210 8.192311 24 C 6.386253 8.563613 4.252127 3.510804 7.374386 25 C 5.553179 7.756039 2.871232 4.833460 6.673617 26 C 4.022938 4.382452 4.426895 11.345026 4.658958 27 C 4.396838 4.502876 5.181691 11.508517 4.787242 28 C 5.482399 5.080284 6.531170 12.821389 5.634369 29 C 6.175021 5.529949 7.207921 13.914759 6.305134 30 C 5.915500 5.427854 6.690447 13.789894 6.207704 31 C 4.908434 4.873105 5.365947 12.571722 5.433827 32 H 2.101074 2.151185 6.371524 9.685091 1.081949 33 H 3.232397 2.149346 6.170081 12.300230 3.147146 34 H 3.262999 5.058670 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909622 8.932966 3.350806 7.717452 8.208698 37 H 6.923247 9.125748 4.073565 5.635904 8.126736 38 H 8.111471 10.342229 5.835937 3.493278 9.153631 39 H 6.646563 8.714925 4.891960 3.494491 7.516702 40 H 5.143590 7.243606 2.525537 5.647321 6.242419 41 H 4.188414 4.577616 4.923456 10.698696 4.595732 42 H 7.122866 6.256765 8.280926 14.915694 7.130741 43 H 6.712466 6.093354 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985955 2.990063 9.638145 6.684028 47 H 6.642926 7.932710 3.470417 10.546507 7.753033 48 H 6.086535 6.954894 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395032 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282672 4.933504 5.478243 21 C 8.387342 6.411919 6.528212 6.146268 6.769016 22 C 9.269586 7.492016 7.594776 7.344563 7.885158 23 C 9.276124 7.683367 7.628820 7.543308 7.934233 24 C 8.393957 6.839690 6.597736 6.599000 6.872922 25 C 7.415399 5.641222 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874273 5.925678 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626076 6.564996 6.820604 6.312873 7.046725 38 H 10.104620 8.352759 8.556320 8.275258 8.863514 39 H 8.646968 7.296847 6.938853 7.074684 7.214798 40 H 6.870124 5.155224 4.626955 4.613649 4.791249 41 H 4.048371 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957520 7.075142 8.929976 7.175056 33 H 5.731465 7.623085 7.225664 11.307629 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583037 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540330 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083855 47 H 2.690402 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136343 7.052398 28 C 10.081119 10.988214 10.717048 9.472526 8.413226 29 C 10.846592 11.853366 11.708250 10.518024 9.377286 30 C 10.332277 11.439218 11.457123 10.361450 9.131461 31 C 8.978956 10.109910 10.189647 9.146668 7.884832 32 H 7.950991 8.403060 8.135529 7.371957 6.861302 33 H 9.105906 10.073213 10.138295 9.240114 8.181437 34 H 5.102810 5.998492 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388246 6.405629 42 H 11.923649 12.919314 12.745114 11.534177 10.415440 43 H 11.065159 12.224298 12.324940 11.274809 10.012101 44 H 7.095113 8.253852 8.567161 7.791013 6.554648 45 H 5.426187 6.526769 6.825633 6.107253 4.917468 46 H 6.440605 7.428211 7.307457 6.150569 4.919986 47 H 6.779509 7.936331 8.091868 7.127203 5.814827 48 H 7.831911 8.934951 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615420 6.434906 7.196446 7.206179 33 H 3.175269 3.709760 4.123657 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340645 9.143682 10.514315 11.166375 10.527567 38 H 10.055502 10.629006 12.014584 12.850477 12.390219 39 H 8.144257 8.173404 9.454848 10.592513 10.577949 40 H 5.893157 6.116851 7.454665 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762347 8.544080 5.215458 5.207899 37 H 9.150504 8.406366 9.278421 5.631156 6.818190 38 H 11.044668 9.158207 10.911181 7.021976 8.942643 39 H 9.440848 7.425834 9.519160 5.018947 8.084039 40 H 7.126618 6.496769 7.598597 2.751823 5.630517 41 H 3.369662 5.280053 4.272446 3.172681 4.523885 42 H 3.390750 7.977503 4.877984 6.933499 6.066761 43 H 2.136516 7.994208 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246822 7.427317 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803786 10.085492 7.323704 5.425323 42 H 11.096165 12.249420 13.921809 11.567044 9.485202 43 H 9.734938 11.177502 13.144217 11.543310 9.235525 44 H 6.030353 7.107087 9.061111 8.306154 6.113428 45 H 4.832723 5.528844 7.345038 6.678441 4.606715 46 H 5.806962 6.876204 8.453110 6.377275 4.041477 47 H 5.372186 6.964994 8.865011 7.545887 5.158541 48 H 6.702983 8.111892 9.923971 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608820953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000024 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2209 1117. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000101 0.000000731 0.000000382 2 9 0.000000310 0.000001128 0.000000690 3 9 -0.000000493 0.000000309 -0.000000117 4 8 -0.000000141 -0.000000075 -0.000000057 5 7 0.000000626 -0.000000357 0.000000427 6 7 0.000000717 -0.000000532 0.000000142 7 7 0.000001259 -0.000000622 0.000000519 8 7 -0.000000086 0.000000063 -0.000000132 9 7 -0.000000392 -0.000002085 -0.000001159 10 6 0.000001009 -0.000000636 0.000000058 11 6 0.000000984 -0.000000104 0.000000464 12 6 0.000000502 0.000000267 0.000000379 13 6 -0.000000023 0.000000220 0.000000201 14 6 -0.000000166 0.000000699 0.000000177 15 6 -0.000000707 0.000000844 -0.000000012 16 6 -0.000000266 0.000000495 0.000000124 17 6 -0.000000084 0.000000299 0.000000162 18 6 -0.000000194 -0.000000004 -0.000000096 19 6 -0.000000442 -0.000001679 -0.000001041 20 6 -0.000000167 -0.000000486 -0.000000347 21 6 -0.000000045 -0.000000653 -0.000000234 22 6 -0.000000120 -0.000001047 -0.000000509 23 6 -0.000000199 -0.000001362 -0.000000740 24 6 -0.000000430 -0.000001154 -0.000000718 25 6 -0.000000407 -0.000000700 -0.000000597 26 6 -0.000000040 0.000000539 0.000000201 27 6 -0.000000231 0.000000316 0.000000019 28 6 -0.000000277 0.000000540 -0.000000001 29 6 -0.000000134 0.000000879 0.000000353 30 6 0.000000067 0.000001092 0.000000559 31 6 0.000000119 0.000000922 0.000000424 32 1 0.000001009 -0.000001189 0.000000060 33 1 0.000000905 0.000000201 0.000000569 34 1 -0.000000164 -0.000000116 -0.000000217 35 1 -0.000000029 0.000000959 0.000000415 36 1 0.000000022 0.000000331 0.000000124 37 1 0.000000160 -0.000000464 -0.000000111 38 1 0.000000031 -0.000001172 -0.000000499 39 1 -0.000000621 -0.000001341 -0.000000980 40 1 -0.000000512 -0.000000612 -0.000000571 41 1 -0.000000351 0.000000020 -0.000000173 42 1 -0.000000181 0.000001031 0.000000364 43 1 0.000000196 0.000001398 0.000000736 44 1 0.000000665 0.000000475 0.000000624 45 1 0.000000557 0.000000036 0.000000323 46 1 -0.000000812 0.000000535 -0.000000220 47 1 -0.000000809 0.000001066 0.000000007 48 1 -0.000000717 0.000000994 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000616 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 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= -3.64D-12 DEPred=-1.24D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.17731357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000024 0.000004 NO Predicted change in Energy=-1.005173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938237 7 7 0 2.680519 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199565 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232365 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362685 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325435 5.920788 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885204 6.083315 33 1 0 0.800420 12.633036 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020705 6.776028 10.485695 38 1 0 0.630804 5.739477 11.979770 39 1 0 3.190807 4.948461 8.607671 40 1 0 1.513917 5.969645 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497012 3.635662 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883778 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633138 5.325283 5.678062 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349190 12.699403 13.140762 9.010798 10.179477 10 C 7.219428 5.844016 6.182427 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827847 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976193 9.179786 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203590 6.762862 8.012618 24 C 6.297183 9.316314 9.898063 5.606437 7.152802 25 C 4.981852 7.997008 8.961783 4.468581 6.129245 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822179 4.796761 3.125431 33 H 6.776551 3.411447 5.104301 4.321751 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746482 11.360317 6.573825 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754993 9.734839 5.794629 7.480911 40 H 4.926433 7.376979 7.951924 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446436 0.000000 9 N 9.195196 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976954 0.000000 11 C 2.203530 1.322417 5.676941 11.357493 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862443 6.561252 19 C 8.261958 10.414765 6.486625 1.163221 9.128201 20 C 5.644368 7.883928 2.462906 5.393103 6.870755 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877861 3.510317 8.356357 23 C 7.207970 9.424020 5.089848 2.592210 8.192289 24 C 6.386210 8.563559 4.252124 3.510804 7.374331 25 C 5.553135 7.755987 2.871228 4.833460 6.673564 26 C 4.022950 4.382451 4.426895 11.345024 4.658967 27 C 4.396856 4.502871 5.181689 11.508514 4.787254 28 C 5.482418 5.080283 6.531169 12.821386 5.634384 29 C 6.175038 5.529954 7.207921 13.914756 6.305151 30 C 5.915514 5.427863 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685056 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350806 7.717456 8.208696 37 H 6.923289 9.125800 4.073572 5.635903 8.126782 38 H 8.111500 10.342263 5.835941 3.493278 9.153661 39 H 6.646498 8.714842 4.891956 3.494492 7.516620 40 H 5.143517 7.243522 2.525530 5.647320 6.242335 41 H 4.188431 4.577605 4.923454 10.698692 4.595740 42 H 7.122885 6.256771 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985945 2.990065 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971957 8.927801 8.919858 9.263330 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276111 7.683369 7.628821 7.543309 7.934235 24 C 8.393914 6.839672 6.597724 6.598998 6.872930 25 C 7.415357 5.641201 5.342533 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626129 6.565040 6.820629 6.312882 7.046718 38 H 10.104656 8.352790 8.556337 8.275264 8.863509 39 H 8.646900 7.296814 6.938832 7.074679 7.214809 40 H 6.870053 5.155183 4.626926 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929943 7.175038 33 H 5.731467 7.623101 7.225668 11.307616 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485848 46 H 2.766980 4.796041 4.187497 8.573711 5.083856 47 H 2.690400 4.482068 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136329 7.052383 28 C 10.081130 10.988222 10.717046 9.472513 8.413211 29 C 10.846604 11.853375 11.708249 10.518011 9.377273 30 C 10.332290 11.439229 11.457122 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884820 32 H 7.951004 8.403066 8.135500 7.371894 6.861242 33 H 9.105935 10.073234 10.138285 9.240075 8.181399 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388230 6.405613 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095141 8.253875 8.567166 7.790999 6.554633 45 H 5.426215 6.526792 6.825637 6.107237 4.917449 46 H 6.440601 7.428208 7.307460 6.150579 4.919997 47 H 6.779498 7.936323 8.091871 7.127216 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175251 3.709730 4.123626 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144235 8.173380 9.454824 10.592491 10.577928 40 H 5.893130 6.116822 7.454638 8.467370 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207898 37 H 9.150528 8.406407 9.278477 5.631176 6.818200 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440828 7.425742 9.519097 5.018926 8.084033 40 H 7.126594 6.496679 7.598531 2.751788 5.630509 41 H 3.369662 5.280068 4.272413 3.172680 4.523885 42 H 3.390750 7.977527 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887297 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085506 7.323678 5.425292 42 H 11.096166 12.249442 13.921825 11.567021 9.485178 43 H 9.734942 11.177527 13.144235 11.543290 9.235504 44 H 6.030368 7.107134 9.061145 8.306126 6.113393 45 H 4.832732 5.528893 7.345072 6.678411 4.606675 46 H 5.806958 6.876196 8.453105 6.377290 4.041497 47 H 5.372178 6.964975 8.864998 7.545907 5.158568 48 H 6.702978 8.111888 9.923968 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610371603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000022 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2869 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000057 0.000000773 0.000000309 2 9 0.000000318 0.000001115 0.000000685 3 9 -0.000000480 0.000000319 -0.000000144 4 8 -0.000000157 -0.000000043 -0.000000173 5 7 0.000000776 0.000000030 0.000000209 6 7 0.000000884 -0.000000709 0.000000261 7 7 0.000000877 -0.000000520 0.000000293 8 7 -0.000000251 0.000000068 -0.000000063 9 7 -0.000000359 -0.000002108 -0.000001117 10 6 0.000000975 -0.000000900 0.000000258 11 6 0.000000938 -0.000000088 0.000000452 12 6 0.000000476 0.000000091 0.000000368 13 6 0.000000073 0.000000403 0.000000125 14 6 -0.000000212 0.000000653 0.000000212 15 6 -0.000000642 0.000000811 -0.000000005 16 6 -0.000000074 0.000000471 0.000000101 17 6 0.000000004 0.000000318 0.000000073 18 6 -0.000000109 -0.000000071 -0.000000016 19 6 -0.000000565 -0.000001611 -0.000001183 20 6 -0.000000198 -0.000000459 -0.000000293 21 6 -0.000000007 -0.000000622 -0.000000315 22 6 0.000000115 -0.000001114 -0.000000577 23 6 -0.000000296 -0.000001317 -0.000000684 24 6 -0.000000504 -0.000001169 -0.000000656 25 6 -0.000000350 -0.000000798 -0.000000525 26 6 -0.000000018 0.000000522 0.000000235 27 6 -0.000000232 0.000000343 -0.000000005 28 6 -0.000000289 0.000000486 0.000000141 29 6 -0.000000131 0.000000907 0.000000304 30 6 0.000000079 0.000001105 0.000000490 31 6 0.000000112 0.000000905 0.000000536 32 1 0.000001092 -0.000001165 0.000000090 33 1 0.000000973 0.000000160 0.000000678 34 1 -0.000000189 -0.000000166 -0.000000111 35 1 -0.000000049 0.000000960 0.000000404 36 1 0.000000057 0.000000300 0.000000195 37 1 0.000000136 -0.000000394 -0.000000115 38 1 0.000000044 -0.000001137 -0.000000528 39 1 -0.000000672 -0.000001361 -0.000000968 40 1 -0.000000556 -0.000000625 -0.000000603 41 1 -0.000000359 0.000000038 -0.000000203 42 1 -0.000000180 0.000001030 0.000000361 43 1 0.000000181 0.000001401 0.000000740 44 1 0.000000670 0.000000478 0.000000558 45 1 0.000000555 0.000000073 0.000000374 46 1 -0.000000843 0.000000547 -0.000000234 47 1 -0.000000834 0.000001057 0.000000011 48 1 -0.000000721 0.000001013 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000618 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 0.000000046 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= 2.36D-11 DEPred=-1.01D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.24842846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 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0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.013595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391730 9.344676 -0.041136 4 8 0 1.083768 8.428162 4.480961 5 7 0 1.110807 11.214840 5.090537 6 7 0 2.125985 10.941475 5.938217 7 7 0 2.680482 12.652132 4.565145 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766332 4.199548 11.972101 10 6 0 3.039759 11.828169 5.583314 11 6 0 1.458902 12.232391 4.281690 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369921 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681597 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362736 10.063661 22 6 0 0.820025 5.786842 10.912814 23 6 0 2.016294 5.273464 10.389818 24 6 0 2.265846 5.345424 9.012161 25 6 0 1.325408 5.920728 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188590 9.284528 1.974892 28 6 0 1.303373 9.709078 0.659854 29 6 0 0.339655 10.492829 0.044277 30 6 0 -0.778885 10.860406 0.785720 31 6 0 -0.891556 10.436085 2.100027 32 1 0 3.997561 11.885226 6.083287 33 1 0 0.800369 12.633068 3.523752 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733847 7.070070 8.960988 37 1 0 -1.020657 6.776128 10.485704 38 1 0 0.630847 5.739568 11.979782 39 1 0 3.190756 4.948352 8.607659 40 1 0 1.513870 5.969545 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462839 10.805721 -0.986422 43 1 0 -1.565311 11.471706 0.356971 44 1 0 -0.941797 11.087774 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490338 6.497005 3.635662 47 1 0 -2.265405 6.519773 3.637627 48 1 0 -1.371606 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185761 6.194599 3.086512 1.350509 7 N 7.633126 5.325266 5.678069 4.516471 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699402 13.140767 9.010800 10.179492 10 C 7.219426 5.844002 6.182404 4.074449 2.083232 11 C 6.595972 4.017800 5.281656 3.827871 1.345665 12 C 4.088682 3.015326 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976861 5.927830 18 C 2.543211 6.359072 8.775229 4.071883 5.348032 19 C 8.188815 11.582904 12.241455 7.976194 9.179800 20 C 3.982842 7.642765 9.471579 4.748526 6.060821 21 C 4.699233 8.734561 10.828688 6.071162 7.054550 22 C 6.073792 9.959839 11.624004 6.958079 7.965339 23 C 6.764638 10.225718 11.203595 6.762863 8.012629 24 C 6.297180 9.316327 9.898083 5.606457 7.152852 25 C 4.981849 7.997022 8.961804 4.468604 6.129297 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918969 6.822144 4.796763 3.125431 33 H 6.776524 3.411432 5.104349 4.321782 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746445 11.360290 6.573793 7.304322 38 H 6.770047 10.822186 12.672805 7.979097 8.813095 39 H 7.122440 9.755018 9.734874 5.794663 7.480989 40 H 4.926427 7.377008 7.951963 3.621732 5.633369 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994216 6.125086 43 H 7.374413 2.555528 4.510091 5.769582 5.443734 44 H 4.150500 2.316473 6.159692 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190212 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446451 0.000000 9 N 9.195220 11.291070 7.632472 0.000000 10 C 1.321805 1.358184 5.750367 9.976993 0.000000 11 C 2.203530 1.322417 5.676951 11.357519 2.087278 12 C 2.435020 3.603345 3.376479 10.049090 3.473956 13 C 3.297842 4.422842 2.970392 10.011488 4.295834 14 C 4.612206 5.903749 2.477550 10.051254 5.733747 15 C 5.743677 6.945896 3.172144 10.364898 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991819 17 C 6.039420 8.044839 2.306741 7.760517 7.355083 18 C 5.253649 7.379263 1.378673 6.862441 6.561264 19 C 8.261981 10.414800 6.486624 1.163221 9.128237 20 C 5.644383 7.883943 2.462906 5.393101 6.870774 21 C 6.556401 8.807966 3.732662 4.832395 7.737516 22 C 7.281647 9.533437 4.877857 3.510316 8.356341 23 C 7.207990 9.424050 5.089847 2.592209 8.192321 24 C 6.386272 8.563636 4.252127 3.510803 7.374410 25 C 5.553199 7.756062 2.871233 4.833460 6.673641 26 C 4.022933 4.382452 4.426895 11.345026 4.658954 27 C 4.396831 4.502878 5.181691 11.508517 4.787238 28 C 5.482391 5.080284 6.531171 12.821389 5.634362 29 C 6.175014 5.529947 7.207921 13.914759 6.305127 30 C 5.915494 5.427850 6.690447 13.789894 6.207698 31 C 4.908429 4.873102 5.365947 12.571721 5.433822 32 H 2.101074 2.151185 6.371530 9.685105 1.081949 33 H 3.232397 2.149346 6.170083 12.300236 3.147146 34 H 3.263000 5.058677 1.906683 8.163000 4.411190 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932963 3.350806 7.717450 8.208698 37 H 6.923229 9.125726 4.073562 5.635904 8.126717 38 H 8.111459 10.342214 5.835935 3.493278 9.153618 39 H 6.646591 8.714960 4.891962 3.494491 7.516738 40 H 5.143622 7.243642 2.525540 5.647320 6.242456 41 H 4.188407 4.577621 4.923457 10.698696 4.595728 42 H 7.122859 6.256762 8.280927 14.915694 7.130733 43 H 6.712460 6.093348 7.452642 14.704488 6.974840 44 H 3.262905 3.954964 4.085783 10.978681 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985960 2.990061 9.638142 6.684030 47 H 6.642925 7.932711 3.470416 10.546504 7.753033 48 H 6.086532 6.954895 4.179173 11.326851 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915579 4.672506 18 C 6.681403 4.387817 4.270030 3.670743 4.346645 19 C 10.395039 8.971957 8.927802 8.919857 9.263324 20 C 7.400802 5.369040 5.282672 4.933504 5.478243 21 C 8.387332 6.411908 6.528206 6.146267 6.769018 22 C 9.269578 7.492007 7.594772 7.344562 7.885159 23 C 9.276130 7.683367 7.628820 7.543307 7.934231 24 C 8.393976 6.839698 6.597741 6.599001 6.872918 25 C 7.415417 5.641231 5.342553 5.237038 5.562481 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752903 3.588085 2.534632 3.622768 3.664271 28 C 4.416899 4.729875 3.809715 4.770088 4.655185 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637874 7.643569 33 H 1.081054 2.858609 3.601944 4.874274 5.925682 34 H 4.415404 2.666160 1.923664 2.470062 3.065412 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131700 5.747475 5.876953 4.951735 5.671632 37 H 8.626054 6.564978 6.820593 6.312870 7.046728 38 H 10.104605 8.352745 8.556312 8.275256 8.863516 39 H 8.646997 7.296861 6.938862 7.074686 7.214793 40 H 6.870155 5.155243 4.626967 4.613652 4.791242 41 H 4.048378 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081097 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091925 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028507 2.502836 3.717684 1.403242 22 C 5.979254 4.406269 3.774370 2.452344 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491486 7.769957 32 H 6.778159 7.957523 7.075147 8.929989 7.175064 33 H 5.731464 7.623079 7.225662 11.307635 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828994 2.741412 2.729874 4.583036 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675959 3.408625 40 H 3.784554 4.035309 2.687867 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787641 8.671975 13.627038 9.876250 44 H 3.379661 5.139466 5.008726 9.885164 6.130625 45 H 2.556774 3.927360 3.540327 8.132680 4.485840 46 H 2.766980 4.796047 4.187497 8.573704 5.083854 47 H 2.690402 4.482079 4.395360 9.435928 5.582073 48 H 3.436364 5.706835 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077171 9.030880 7.922158 6.712046 27 C 8.697868 9.605004 9.358670 8.136349 7.052404 28 C 10.081115 10.988210 10.717048 9.472532 8.413231 29 C 10.846587 11.853361 11.708250 10.518029 9.377291 30 C 10.332272 11.439213 11.457122 10.361455 9.131466 31 C 8.978950 10.109906 10.189646 9.146672 7.884837 32 H 7.950985 8.403057 8.135542 7.371985 6.861328 33 H 9.105894 10.073204 10.138299 9.240130 8.181453 34 H 5.102805 5.998488 5.846029 4.729617 3.535354 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932184 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039764 8.662339 7.388252 6.405635 42 H 11.923644 12.919310 12.745114 11.534182 10.415445 43 H 11.065154 12.224293 12.324939 11.274813 10.012106 44 H 7.095101 8.253842 8.567160 7.791020 6.554655 45 H 5.426175 6.526759 6.825632 6.107261 4.917477 46 H 6.440607 7.428212 7.307454 6.150564 4.919981 47 H 6.779514 7.936334 8.091867 7.127197 5.814821 48 H 7.831911 8.934951 8.934949 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626960 5.615413 6.434896 7.196436 7.206172 33 H 3.175276 3.709771 4.123668 4.110916 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220820 37 H 8.340636 9.143673 10.514306 11.166365 10.527557 38 H 10.055495 10.628999 12.014577 12.850469 12.390212 39 H 8.144266 8.173414 9.454858 10.592522 10.577957 40 H 5.893169 6.116863 7.454676 8.467404 8.313504 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042236 4.992269 0.000000 35 H 2.835494 7.123683 4.774895 3.474305 0.000000 36 H 7.861099 8.762349 8.544072 5.215457 5.207899 37 H 9.150493 8.406348 9.278397 5.631148 6.818186 38 H 11.044661 9.158195 10.911164 7.021970 8.942640 39 H 9.440856 7.425875 9.519187 5.018956 8.084042 40 H 7.126628 6.496808 7.598625 2.751838 5.630520 41 H 3.369662 5.280047 4.272459 3.172681 4.523886 42 H 3.390750 7.977492 4.877991 6.933499 6.066760 43 H 2.136516 7.994201 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673256 3.645018 2.556159 45 H 4.109557 4.603398 3.784961 2.558643 3.023081 46 H 4.246823 7.427317 6.271341 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803778 10.085485 7.323715 5.425336 42 H 11.096164 12.249411 13.921802 11.567053 9.485212 43 H 9.734936 11.177492 13.144210 11.543318 9.235534 44 H 6.030346 7.107066 9.061096 8.306167 6.113443 45 H 4.832719 5.528824 7.345023 6.678454 4.606733 46 H 5.806964 6.876207 8.453112 6.377268 4.041468 47 H 5.372190 6.965002 8.865017 7.545878 5.158530 48 H 6.702985 8.111894 9.923972 8.087148 5.702620 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390403 6.054175 4.766646 4.410675 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608455768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000031 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2257 201. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000104 0.000000738 0.000000382 2 9 0.000000329 0.000001122 0.000000680 3 9 -0.000000480 0.000000300 -0.000000122 4 8 -0.000000158 -0.000000067 -0.000000031 5 7 0.000000729 -0.000000381 0.000000513 6 7 0.000000596 -0.000000490 0.000000050 7 7 0.000001328 -0.000000549 0.000000465 8 7 -0.000000094 0.000000062 -0.000000107 9 7 -0.000000413 -0.000002076 -0.000001179 10 6 0.000000985 -0.000000700 0.000000115 11 6 0.000000875 -0.000000194 0.000000471 12 6 0.000000566 0.000000326 0.000000379 13 6 -0.000000036 0.000000214 0.000000211 14 6 -0.000000157 0.000000685 0.000000168 15 6 -0.000000722 0.000000852 -0.000000018 16 6 -0.000000282 0.000000475 0.000000194 17 6 -0.000000057 0.000000295 0.000000168 18 6 -0.000000163 0.000000012 -0.000000179 19 6 -0.000000290 -0.000001764 -0.000000901 20 6 -0.000000178 -0.000000476 -0.000000387 21 6 -0.000000048 -0.000000654 -0.000000211 22 6 -0.000000249 -0.000000987 -0.000000474 23 6 -0.000000212 -0.000001352 -0.000000780 24 6 -0.000000425 -0.000001137 -0.000000831 25 6 -0.000000419 -0.000000686 -0.000000619 26 6 -0.000000044 0.000000536 0.000000193 27 6 -0.000000241 0.000000308 0.000000047 28 6 -0.000000277 0.000000552 -0.000000030 29 6 -0.000000142 0.000000879 0.000000352 30 6 0.000000050 0.000001090 0.000000600 31 6 0.000000115 0.000000929 0.000000399 32 1 0.000001042 -0.000001180 0.000000074 33 1 0.000000917 0.000000217 0.000000559 34 1 -0.000000158 -0.000000111 -0.000000234 35 1 -0.000000024 0.000000959 0.000000416 36 1 -0.000000004 0.000000332 0.000000128 37 1 0.000000157 -0.000000483 -0.000000112 38 1 0.000000026 -0.000001185 -0.000000487 39 1 -0.000000603 -0.000001337 -0.000000983 40 1 -0.000000502 -0.000000609 -0.000000550 41 1 -0.000000354 0.000000018 -0.000000169 42 1 -0.000000180 0.000001033 0.000000359 43 1 0.000000203 0.000001396 0.000000732 44 1 0.000000665 0.000000466 0.000000646 45 1 0.000000557 0.000000036 0.000000290 46 1 -0.000000810 0.000000537 -0.000000218 47 1 -0.000000804 0.000001063 0.000000004 48 1 -0.000000717 0.000000987 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000048 Search for a local minimum. Step number 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= -1.05D-11 DEPred=-2.01D-11 R= 5.19D-01 Trust test= 5.19D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.83321491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11250 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.345466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699427 2 9 0 -1.992928 10.817318 2.789999 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110819 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938239 7 7 0 2.680522 12.652094 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766345 4.199567 11.972100 10 6 0 3.039771 11.828148 5.583332 11 6 0 1.458941 12.232363 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362681 10.063655 22 6 0 0.820001 5.786790 10.912806 23 6 0 2.016301 5.273475 10.389818 24 6 0 2.265878 5.345493 9.012168 25 6 0 1.325437 5.920792 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785716 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885202 6.083319 33 1 0 0.800425 12.633032 3.523716 34 1 0 0.898001 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144135 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020708 6.776021 10.485694 38 1 0 0.630801 5.739471 11.979768 39 1 0 3.190811 4.948469 8.607671 40 1 0 1.513920 5.969653 7.105315 41 1 0 1.961096 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941788 11.087790 4.836459 45 1 0 -0.251484 10.115238 6.146727 46 1 0 -0.490354 6.497012 3.635663 47 1 0 -2.265420 6.519786 3.637637 48 1 0 -1.371626 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883779 5.610027 2.852690 0.000000 6 N 5.939288 5.185771 6.194631 3.086518 1.350509 7 N 7.633139 5.325285 5.678062 4.516448 2.192197 8 N 2.556046 5.270918 7.405865 2.760245 4.385318 9 N 9.349190 12.699403 13.140761 9.010798 10.179475 10 C 7.219427 5.844018 6.182429 4.074442 2.083233 11 C 6.595990 4.017816 5.281635 3.827845 1.345665 12 C 4.088696 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346603 9.525982 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241449 7.976192 9.179785 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734584 10.828702 6.071181 7.054586 22 C 6.073791 9.959858 11.624015 6.958095 7.965366 23 C 6.764640 10.225720 11.203590 6.762862 8.012616 24 C 6.297183 9.316313 9.898061 5.606435 7.152798 25 C 4.981853 7.997007 8.961782 4.468579 6.129241 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800009 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682273 32 H 8.007337 6.918985 6.822183 4.796761 3.125431 33 H 6.776553 3.411449 5.104296 4.321748 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250544 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605828 6.040634 6.851351 37 H 4.423415 8.746485 11.360319 6.573827 7.304395 38 H 6.770045 10.822215 12.672826 7.979121 8.813145 39 H 7.122444 9.754991 9.734836 5.794626 7.480904 40 H 4.926434 7.376977 7.951921 3.621679 5.633271 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443745 44 H 4.150524 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471225 2.630916 5.190208 47 H 3.463483 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195193 11.291027 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976950 0.000000 11 C 2.203530 1.322417 5.676939 11.357491 2.087278 12 C 2.435018 3.603345 3.376480 10.049089 3.473956 13 C 3.297850 4.422835 2.970391 10.011487 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945888 3.172147 10.364904 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253637 7.379255 1.378673 6.862442 6.561250 19 C 8.261955 10.414761 6.486625 1.163221 9.128196 20 C 5.644366 7.883926 2.462906 5.393103 6.870752 21 C 6.556427 8.807998 3.732667 4.832395 7.737542 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207967 9.424017 5.089848 2.592209 8.192285 24 C 6.386205 8.563552 4.252124 3.510804 7.374324 25 C 5.553129 7.755981 2.871228 4.833460 6.673557 26 C 4.022952 4.382451 4.426895 11.345024 4.658968 27 C 4.396858 4.502871 5.181689 11.508514 4.787256 28 C 5.482421 5.080283 6.531169 12.821385 5.634387 29 C 6.175041 5.529956 7.207921 13.914755 6.305154 30 C 5.915516 5.427865 6.690447 13.789892 6.207722 31 C 4.908447 4.873115 5.365948 12.571720 5.433841 32 H 2.101074 2.151185 6.371508 9.685050 1.081949 33 H 3.232396 2.149346 6.170075 12.300212 3.147146 34 H 3.262997 5.058652 1.906681 8.162999 4.411175 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932973 3.350807 7.717456 8.208694 37 H 6.923293 9.125805 4.073572 5.635902 8.126785 38 H 8.111502 10.342265 5.835941 3.493278 9.153662 39 H 6.646490 8.714832 4.891955 3.494492 7.516610 40 H 5.143508 7.243512 2.525530 5.647320 6.242325 41 H 4.188433 4.577603 4.923453 10.698691 4.595741 42 H 7.122888 6.256773 8.280926 14.915690 7.130762 43 H 6.712480 6.093370 7.452643 14.704487 6.974866 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086544 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395014 8.971957 8.927801 8.919858 9.263330 20 C 7.400794 5.369046 5.282674 4.933505 5.478244 21 C 8.387370 6.411947 6.528227 6.146274 6.769012 22 C 9.269605 7.492039 7.594789 7.344567 7.885156 23 C 9.276109 7.683369 7.628820 7.543309 7.934236 24 C 8.393909 6.839670 6.597723 6.598998 6.872930 25 C 7.415351 5.641199 5.342532 5.237033 5.562494 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675739 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415381 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626135 6.565045 6.820631 6.312883 7.046717 38 H 10.104659 8.352793 8.556339 8.275264 8.863509 39 H 8.646892 7.296811 6.938829 7.074679 7.214810 40 H 6.870044 5.155178 4.626923 4.613642 4.791265 41 H 4.048350 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012788 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519080 7.365224 28 C 6.126773 8.529386 7.903097 11.853121 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730614 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778148 7.957510 7.075126 8.929938 7.175034 33 H 5.731468 7.623102 7.225668 11.307614 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379673 5.139489 5.008742 9.885169 6.130637 45 H 2.556775 3.927373 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922140 6.712025 27 C 8.697885 9.605017 9.358667 8.136328 7.052381 28 C 10.081131 10.988223 10.717045 9.472511 8.413210 29 C 10.846605 11.853376 11.708248 10.518010 9.377271 30 C 10.332292 11.439230 11.457122 10.361438 9.131448 31 C 8.978971 10.109923 10.189647 9.146656 7.884819 32 H 7.951003 8.403065 8.135495 7.371886 6.861234 33 H 9.105938 10.073236 10.138284 9.240070 8.181394 34 H 5.102822 5.998502 5.846028 4.729599 3.535330 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662334 7.388229 6.405610 42 H 11.923661 12.919324 12.745112 11.534162 10.415426 43 H 11.065174 12.224310 12.324940 11.274797 10.012089 44 H 7.095145 8.253878 8.567167 7.790998 6.554631 45 H 5.426219 6.526795 6.825638 6.107236 4.917447 46 H 6.440600 7.428208 7.307460 6.150580 4.919998 47 H 6.779497 7.936322 8.091871 7.127217 5.814842 48 H 7.831908 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615439 6.434931 7.196472 7.206202 33 H 3.175249 3.709726 4.123622 4.110884 3.623960 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340672 9.143705 10.514338 11.166399 10.527594 38 H 10.055521 10.629023 12.014600 12.850494 12.390238 39 H 8.144233 8.173377 9.454821 10.592488 10.577925 40 H 5.893128 6.116819 7.454635 8.467367 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731826 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992243 0.000000 35 H 2.835496 7.123683 4.774903 3.474304 0.000000 36 H 7.861104 8.762336 8.544101 5.215459 5.207898 37 H 9.150531 8.406409 9.278483 5.631178 6.818201 38 H 11.044688 9.158233 10.911223 7.021991 8.942649 39 H 9.440826 7.425731 9.519089 5.018924 8.084032 40 H 7.126592 6.496668 7.598523 2.751785 5.630509 41 H 3.369662 5.280071 4.272408 3.172680 4.523885 42 H 3.390750 7.977532 4.877959 6.933499 6.066762 43 H 2.136516 7.994231 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271315 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323675 5.425288 42 H 11.096166 12.249444 13.921827 11.567018 9.485175 43 H 9.734942 11.177530 13.144237 11.543288 9.235501 44 H 6.030369 7.107140 9.061149 8.306123 6.113390 45 H 4.832733 5.528898 7.345075 6.678408 4.606671 46 H 5.806957 6.876195 8.453104 6.377291 4.041498 47 H 5.372177 6.964973 8.864996 7.545909 5.158571 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610835012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000034 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000122 0.000000782 0.000000295 2 9 0.000000316 0.000001117 0.000000684 3 9 -0.000000475 0.000000319 -0.000000151 4 8 -0.000000167 -0.000000039 -0.000000197 5 7 0.000000806 0.000000056 0.000000216 6 7 0.000000884 -0.000000681 0.000000224 7 7 0.000000866 -0.000000459 0.000000228 8 7 -0.000000350 0.000000086 -0.000000042 9 7 -0.000000421 -0.000002070 -0.000001171 10 6 0.000000948 -0.000000995 0.000000337 11 6 0.000000919 -0.000000133 0.000000478 12 6 0.000000502 0.000000057 0.000000375 13 6 0.000000102 0.000000460 0.000000112 14 6 -0.000000239 0.000000644 0.000000211 15 6 -0.000000616 0.000000807 -0.000000002 16 6 0.000000059 0.000000443 0.000000108 17 6 0.000000030 0.000000310 0.000000088 18 6 -0.000000076 -0.000000072 -0.000000056 19 6 -0.000000352 -0.000001744 -0.000001000 20 6 -0.000000206 -0.000000464 -0.000000256 21 6 0.000000001 -0.000000613 -0.000000379 22 6 0.000000058 -0.000001089 -0.000000564 23 6 -0.000000417 -0.000001244 -0.000000758 24 6 -0.000000509 -0.000001153 -0.000000759 25 6 -0.000000381 -0.000000794 -0.000000505 26 6 -0.000000020 0.000000516 0.000000252 27 6 -0.000000234 0.000000347 -0.000000008 28 6 -0.000000292 0.000000473 0.000000169 29 6 -0.000000137 0.000000917 0.000000292 30 6 0.000000078 0.000001107 0.000000480 31 6 0.000000119 0.000000900 0.000000551 32 1 0.000001100 -0.000001149 0.000000083 33 1 0.000000980 0.000000160 0.000000675 34 1 -0.000000190 -0.000000177 -0.000000092 35 1 -0.000000057 0.000000960 0.000000401 36 1 0.000000067 0.000000292 0.000000203 37 1 0.000000133 -0.000000400 -0.000000114 38 1 0.000000055 -0.000001158 -0.000000508 39 1 -0.000000645 -0.000001362 -0.000000950 40 1 -0.000000553 -0.000000614 -0.000000598 41 1 -0.000000357 0.000000040 -0.000000210 42 1 -0.000000179 0.000001028 0.000000361 43 1 0.000000180 0.000001401 0.000000741 44 1 0.000000662 0.000000483 0.000000540 45 1 0.000000547 0.000000083 0.000000377 46 1 -0.000000854 0.000000551 -0.000000238 47 1 -0.000000844 0.000001053 0.000000014 48 1 -0.000000723 0.000001017 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000041 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= -1.82D-12 DEPred=-2.35D-11 R= 7.76D-02 Trust test= 7.76D-02 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.80121264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.270824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680492 12.652123 4.565143 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766335 4.199552 11.972102 10 6 0 3.039763 11.828164 5.583317 11 6 0 1.458912 12.232384 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352559 8.344642 4.379811 15 6 0 -1.369925 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110595 6.362721 10.063659 22 6 0 0.820018 5.786827 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265855 5.345443 9.012163 25 6 0 1.325416 5.920746 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885220 6.083294 33 1 0 0.800383 12.633060 3.523743 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020672 6.776098 10.485701 38 1 0 0.630834 5.739541 11.979778 39 1 0 3.190771 4.948384 8.607663 40 1 0 1.513884 5.969575 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087779 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490342 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939291 5.185763 6.194607 3.086513 1.350509 7 N 7.633130 5.325271 5.678068 4.516465 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385324 9 N 9.349188 12.699402 13.140766 9.010800 10.179488 10 C 7.219428 5.844006 6.182410 4.074447 2.083232 11 C 6.595977 4.017804 5.281652 3.827864 1.345665 12 C 4.088686 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976861 5.927833 18 C 2.543212 6.359074 8.775229 4.071884 5.348032 19 C 8.188816 11.582904 12.241454 7.976194 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734567 10.828692 6.071168 7.054560 22 C 6.073791 9.959844 11.624008 6.958084 7.965347 23 C 6.764638 10.225718 11.203594 6.762863 8.012626 24 C 6.297181 9.316323 9.898078 5.606451 7.152837 25 C 4.981850 7.997018 8.961798 4.468597 6.129282 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918972 6.822154 4.796762 3.125431 33 H 6.776532 3.411436 5.104337 4.321774 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423417 8.746456 11.360298 6.573803 7.304343 38 H 6.770046 10.822194 12.672811 7.979104 8.813110 39 H 7.122441 9.755011 9.734864 5.794653 7.480966 40 H 4.926429 7.377000 7.951951 3.621717 5.633342 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471231 2.630914 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195214 11.291060 7.632472 0.000000 10 C 1.321805 1.358184 5.750362 9.976983 0.000000 11 C 2.203530 1.322417 5.676948 11.357512 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355083 18 C 5.253647 7.379262 1.378673 6.862441 6.561261 19 C 8.261975 10.414791 6.486625 1.163221 9.128227 20 C 5.644379 7.883939 2.462906 5.393102 6.870769 21 C 6.556409 8.807975 3.732663 4.832395 7.737524 22 C 7.281654 9.533444 4.877859 3.510316 8.356347 23 C 7.207985 9.424042 5.089847 2.592209 8.192313 24 C 6.386254 8.563614 4.252127 3.510803 7.374387 25 C 5.553180 7.756040 2.871232 4.833460 6.673618 26 C 4.022938 4.382451 4.426895 11.345026 4.658957 27 C 4.396838 4.502876 5.181691 11.508517 4.787242 28 C 5.482398 5.080284 6.531170 12.821389 5.634368 29 C 6.175020 5.529949 7.207921 13.914758 6.305134 30 C 5.915499 5.427853 6.690447 13.789894 6.207704 31 C 4.908433 4.873105 5.365947 12.571721 5.433827 32 H 2.101074 2.151185 6.371524 9.685092 1.081949 33 H 3.232397 2.149346 6.170081 12.300231 3.147146 34 H 3.262999 5.058671 1.906682 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932966 3.350806 7.717452 8.208698 37 H 6.923248 9.125749 4.073565 5.635903 8.126737 38 H 8.111472 10.342229 5.835937 3.493278 9.153632 39 H 6.646564 8.714926 4.891960 3.494491 7.516704 40 H 5.143591 7.243607 2.525537 5.647320 6.242420 41 H 4.188413 4.577617 4.923456 10.698695 4.595731 42 H 7.122866 6.256765 8.280926 14.915694 7.130740 43 H 6.712465 6.093353 7.452642 14.704488 6.974846 44 H 3.262904 3.954965 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985956 2.990063 9.638145 6.684028 47 H 6.642926 7.932710 3.470416 10.546506 7.753033 48 H 6.086535 6.954894 4.179174 11.326853 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395033 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282673 4.933504 5.478243 21 C 8.387343 6.411919 6.528212 6.146268 6.769016 22 C 9.269586 7.492016 7.594777 7.344563 7.885158 23 C 9.276125 7.683368 7.628821 7.543308 7.934232 24 C 8.393958 6.839690 6.597736 6.599000 6.872922 25 C 7.415399 5.641222 5.342548 5.237037 5.562485 26 C 3.319385 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601940 4.874273 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626077 6.564996 6.820604 6.312873 7.046725 38 H 10.104620 8.352759 8.556320 8.275258 8.863514 39 H 8.646969 7.296847 6.938853 7.074684 7.214798 40 H 6.870125 5.155225 4.626955 4.613649 4.791248 41 H 4.048372 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778157 7.957521 7.075142 8.929977 7.175057 33 H 5.731465 7.623085 7.225664 11.307630 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139472 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540330 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083854 47 H 2.690402 4.482075 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136344 7.052398 28 C 10.081119 10.988214 10.717048 9.472527 8.413226 29 C 10.846592 11.853366 11.708250 10.518024 9.377286 30 C 10.332278 11.439218 11.457123 10.361450 9.131462 31 C 8.978956 10.109910 10.189647 9.146668 7.884832 32 H 7.950992 8.403062 8.135531 7.371959 6.861303 33 H 9.105906 10.073213 10.138296 9.240115 8.181437 34 H 5.102810 5.998492 5.846029 4.729612 3.535348 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388246 6.405629 42 H 11.923649 12.919314 12.745114 11.534177 10.415440 43 H 11.065159 12.224298 12.324940 11.274809 10.012101 44 H 7.095113 8.253852 8.567162 7.791014 6.554648 45 H 5.426187 6.526769 6.825633 6.107254 4.917468 46 H 6.440605 7.428211 7.307456 6.150569 4.919986 47 H 6.779509 7.936331 8.091868 7.127203 5.814827 48 H 7.831911 8.934951 8.934950 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175270 3.709761 4.123658 4.110909 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340645 9.143682 10.514315 11.166375 10.527567 38 H 10.055502 10.629006 12.014584 12.850477 12.390219 39 H 8.144257 8.173404 9.454848 10.592513 10.577949 40 H 5.893157 6.116851 7.454665 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653386 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042233 4.992263 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762348 8.544080 5.215458 5.207899 37 H 9.150504 8.406367 9.278421 5.631157 6.818190 38 H 11.044668 9.158208 10.911181 7.021976 8.942643 39 H 9.440848 7.425836 9.519161 5.018947 8.084039 40 H 7.126618 6.496770 7.598598 2.751823 5.630517 41 H 3.369662 5.280053 4.272447 3.172681 4.523885 42 H 3.390750 7.977502 4.877984 6.933499 6.066761 43 H 2.136516 7.994208 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645018 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427317 6.271335 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749833 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803786 10.085492 7.323704 5.425323 42 H 11.096165 12.249420 13.921809 11.567044 9.485202 43 H 9.734938 11.177502 13.144217 11.543310 9.235525 44 H 6.030352 7.107087 9.061111 8.306154 6.113428 45 H 4.832723 5.528844 7.345038 6.678441 4.606715 46 H 5.806962 6.876203 8.453110 6.377275 4.041477 47 H 5.372186 6.964994 8.865011 7.545887 5.158541 48 H 6.702983 8.111892 9.923971 8.087152 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608858026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000024 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2750 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 758. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000101 0.000000731 0.000000383 2 9 0.000000311 0.000001128 0.000000689 3 9 -0.000000492 0.000000308 -0.000000118 4 8 -0.000000142 -0.000000073 -0.000000057 5 7 0.000000631 -0.000000370 0.000000439 6 7 0.000000700 -0.000000520 0.000000125 7 7 0.000001280 -0.000000612 0.000000519 8 7 -0.000000092 0.000000065 -0.000000133 9 7 -0.000000408 -0.000002075 -0.000001174 10 6 0.000001008 -0.000000641 0.000000061 11 6 0.000000971 -0.000000118 0.000000472 12 6 0.000000510 0.000000273 0.000000380 13 6 -0.000000026 0.000000224 0.000000199 14 6 -0.000000165 0.000000699 0.000000180 15 6 -0.000000708 0.000000844 -0.000000012 16 6 -0.000000260 0.000000487 0.000000135 17 6 -0.000000081 0.000000297 0.000000163 18 6 -0.000000189 -0.000000004 -0.000000102 19 6 -0.000000334 -0.000001745 -0.000000944 20 6 -0.000000168 -0.000000487 -0.000000346 21 6 -0.000000057 -0.000000644 -0.000000252 22 6 -0.000000203 -0.000001010 -0.000000479 23 6 -0.000000218 -0.000001350 -0.000000758 24 6 -0.000000417 -0.000001147 -0.000000812 25 6 -0.000000427 -0.000000688 -0.000000609 26 6 -0.000000041 0.000000538 0.000000201 27 6 -0.000000234 0.000000316 0.000000023 28 6 -0.000000277 0.000000541 -0.000000001 29 6 -0.000000135 0.000000879 0.000000352 30 6 0.000000066 0.000001092 0.000000562 31 6 0.000000121 0.000000921 0.000000424 32 1 0.000001011 -0.000001187 0.000000059 33 1 0.000000904 0.000000204 0.000000564 34 1 -0.000000163 -0.000000118 -0.000000216 35 1 -0.000000028 0.000000958 0.000000415 36 1 0.000000023 0.000000332 0.000000122 37 1 0.000000166 -0.000000468 -0.000000112 38 1 0.000000035 -0.000001177 -0.000000488 39 1 -0.000000610 -0.000001346 -0.000000977 40 1 -0.000000510 -0.000000613 -0.000000563 41 1 -0.000000351 0.000000020 -0.000000173 42 1 -0.000000181 0.000001031 0.000000363 43 1 0.000000197 0.000001398 0.000000736 44 1 0.000000665 0.000000475 0.000000625 45 1 0.000000557 0.000000036 0.000000319 46 1 -0.000000813 0.000000536 -0.000000220 47 1 -0.000000809 0.000001065 0.000000007 48 1 -0.000000717 0.000000994 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000036 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= 0.00D+00 DEPred=-1.27D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.31505487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 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2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 -0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 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0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.061779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938237 7 7 0 2.680519 12.652096 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766344 4.199565 11.972100 10 6 0 3.039771 11.828149 5.583330 11 6 0 1.458938 12.232365 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681612 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362684 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265876 5.345489 9.012168 25 6 0 1.325435 5.920789 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885204 6.083316 33 1 0 0.800421 12.633035 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020706 6.776027 10.485695 38 1 0 0.630804 5.739476 11.979769 39 1 0 3.190808 4.948463 8.607671 40 1 0 1.513917 5.969647 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497012 3.635662 47 1 0 -2.265420 6.519785 3.637636 48 1 0 -1.371625 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883778 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194629 3.086518 1.350509 7 N 7.633139 5.325283 5.678062 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349189 12.699402 13.140762 9.010798 10.179476 10 C 7.219428 5.844016 6.182427 4.074443 2.083233 11 C 6.595990 4.017814 5.281636 3.827847 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976192 9.179786 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316314 9.898063 5.606437 7.152801 25 C 4.981852 7.997008 8.961783 4.468581 6.129244 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822179 4.796761 3.125431 33 H 6.776551 3.411447 5.104300 4.321751 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746483 11.360317 6.573825 7.304391 38 H 6.770045 10.822213 12.672825 7.979120 8.813143 39 H 7.122443 9.754992 9.734838 5.794628 7.480909 40 H 4.926433 7.376978 7.951924 3.621682 5.633277 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195196 11.291031 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976953 0.000000 11 C 2.203530 1.322417 5.676940 11.357493 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253638 7.379256 1.378673 6.862442 6.561251 19 C 8.261957 10.414764 6.486625 1.163221 9.128200 20 C 5.644368 7.883927 2.462906 5.393102 6.870754 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533457 4.877861 3.510317 8.356356 23 C 7.207969 9.424019 5.089848 2.592209 8.192288 24 C 6.386209 8.563557 4.252124 3.510804 7.374329 25 C 5.553134 7.755986 2.871228 4.833460 6.673562 26 C 4.022951 4.382451 4.426895 11.345024 4.658967 27 C 4.396856 4.502871 5.181689 11.508514 4.787254 28 C 5.482418 5.080283 6.531169 12.821386 5.634384 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915514 5.427864 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685055 1.081949 33 H 3.232396 2.149346 6.170075 12.300214 3.147146 34 H 3.262997 5.058654 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350806 7.717456 8.208696 37 H 6.923290 9.125801 4.073572 5.635902 8.126782 38 H 8.111500 10.342263 5.835941 3.493278 9.153661 39 H 6.646496 8.714840 4.891956 3.494492 7.516618 40 H 5.143515 7.243520 2.525530 5.647320 6.242333 41 H 4.188431 4.577604 4.923454 10.698691 4.595740 42 H 7.122885 6.256772 8.280926 14.915691 7.130759 43 H 6.712479 6.093368 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223506 3.752844 46 H 5.648034 6.985945 2.990065 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395016 8.971957 8.927801 8.919858 9.263330 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411945 6.528226 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276111 7.683369 7.628820 7.543309 7.934235 24 C 8.393913 6.839672 6.597724 6.598998 6.872930 25 C 7.415355 5.641201 5.342533 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415382 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626130 6.565041 6.820629 6.312882 7.046718 38 H 10.104656 8.352790 8.556338 8.275264 8.863509 39 H 8.646898 7.296813 6.938831 7.074679 7.214809 40 H 6.870051 5.155182 4.626926 4.613643 4.791263 41 H 4.048352 3.828855 2.726278 3.862661 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075128 8.929942 7.175037 33 H 5.731467 7.623101 7.225668 11.307616 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187497 8.573711 5.083856 47 H 2.690400 4.482068 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712026 27 C 8.697884 9.605017 9.358668 8.136329 7.052383 28 C 10.081130 10.988222 10.717046 9.472512 8.413211 29 C 10.846604 11.853375 11.708248 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361439 9.131449 31 C 8.978970 10.109922 10.189647 9.146657 7.884820 32 H 7.951004 8.403066 8.135499 7.371892 6.861241 33 H 9.105935 10.073234 10.138285 9.240074 8.181398 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388230 6.405612 42 H 11.923660 12.919323 12.745112 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095142 8.253876 8.567166 7.790999 6.554632 45 H 5.426216 6.526793 6.825637 6.107237 4.917448 46 H 6.440601 7.428208 7.307460 6.150579 4.919997 47 H 6.779498 7.936323 8.091871 7.127216 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615437 6.434928 7.196469 7.206199 33 H 3.175251 3.709729 4.123626 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143703 10.514336 11.166397 10.527592 38 H 10.055519 10.629022 12.014599 12.850493 12.390237 39 H 8.144235 8.173379 9.454823 10.592490 10.577927 40 H 5.893130 6.116822 7.454638 8.467369 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324181 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544100 5.215459 5.207898 37 H 9.150529 8.406407 9.278478 5.631177 6.818200 38 H 11.044687 9.158232 10.911220 7.021990 8.942649 39 H 9.440827 7.425739 9.519095 5.018926 8.084033 40 H 7.126594 6.496677 7.598529 2.751787 5.630509 41 H 3.369662 5.280068 4.272412 3.172680 4.523885 42 H 3.390750 7.977528 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887297 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323678 5.425291 42 H 11.096166 12.249442 13.921826 11.567021 9.485178 43 H 9.734942 11.177527 13.144235 11.543289 9.235503 44 H 6.030368 7.107135 9.061146 8.306125 6.113392 45 H 4.832732 5.528893 7.345072 6.678411 4.606674 46 H 5.806958 6.876195 8.453104 6.377290 4.041497 47 H 5.372178 6.964975 8.864997 7.545908 5.158569 48 H 6.702978 8.111888 9.923968 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610536976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3150 1665. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3528 3450. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000085 0.000000778 0.000000313 2 9 0.000000315 0.000001116 0.000000687 3 9 -0.000000482 0.000000320 -0.000000142 4 8 -0.000000155 -0.000000044 -0.000000175 5 7 0.000000766 0.000000037 0.000000199 6 7 0.000000903 -0.000000721 0.000000279 7 7 0.000000860 -0.000000534 0.000000300 8 7 -0.000000259 0.000000048 -0.000000003 9 7 -0.000000453 -0.000002050 -0.000001203 10 6 0.000000975 -0.000000888 0.000000246 11 6 0.000000956 -0.000000070 0.000000442 12 6 0.000000469 0.000000083 0.000000367 13 6 0.000000080 0.000000400 0.000000128 14 6 -0.000000212 0.000000654 0.000000198 15 6 -0.000000640 0.000000811 -0.000000006 16 6 -0.000000057 0.000000472 0.000000099 17 6 0.000000048 0.000000307 0.000000073 18 6 -0.000000086 -0.000000076 -0.000000022 19 6 -0.000000098 -0.000001897 -0.000000762 20 6 -0.000000205 -0.000000460 -0.000000280 21 6 -0.000000023 -0.000000595 -0.000000442 22 6 -0.000000155 -0.000000993 -0.000000485 23 6 -0.000000470 -0.000001212 -0.000000837 24 6 -0.000000472 -0.000001142 -0.000000964 25 6 -0.000000462 -0.000000745 -0.000000521 26 6 -0.000000019 0.000000523 0.000000237 27 6 -0.000000226 0.000000342 -0.000000011 28 6 -0.000000290 0.000000487 0.000000140 29 6 -0.000000130 0.000000906 0.000000307 30 6 0.000000082 0.000001105 0.000000486 31 6 0.000000108 0.000000908 0.000000533 32 1 0.000001088 -0.000001168 0.000000089 33 1 0.000000973 0.000000157 0.000000682 34 1 -0.000000194 -0.000000165 -0.000000112 35 1 -0.000000053 0.000000963 0.000000403 36 1 0.000000059 0.000000303 0.000000184 37 1 0.000000163 -0.000000408 -0.000000106 38 1 0.000000076 -0.000001159 -0.000000471 39 1 -0.000000616 -0.000001393 -0.000000945 40 1 -0.000000542 -0.000000636 -0.000000577 41 1 -0.000000359 0.000000038 -0.000000202 42 1 -0.000000180 0.000001029 0.000000362 43 1 0.000000181 0.000001400 0.000000741 44 1 0.000000667 0.000000479 0.000000556 45 1 0.000000553 0.000000072 0.000000380 46 1 -0.000000842 0.000000547 -0.000000233 47 1 -0.000000835 0.000001057 0.000000012 48 1 -0.000000721 0.000001014 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000618 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 0.000000049 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 1.23D-11 DEPred=-1.06D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.72285645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11250 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 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0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.211963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979603 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391730 9.344677 -0.041136 4 8 0 1.083768 8.428162 4.480961 5 7 0 1.110807 11.214840 5.090537 6 7 0 2.125985 10.941475 5.938217 7 7 0 2.680481 12.652133 4.565145 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766332 4.199547 11.972102 10 6 0 3.039759 11.828170 5.583313 11 6 0 1.458901 12.232392 4.281690 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053138 9.196321 4.182762 14 6 0 -1.352558 8.344639 4.379810 15 6 0 -1.369921 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183654 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681596 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110587 6.362738 10.063661 22 6 0 0.820025 5.786843 10.912814 23 6 0 2.016294 5.273463 10.389818 24 6 0 2.265845 5.345422 9.012161 25 6 0 1.325407 5.920726 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188590 9.284528 1.974892 28 6 0 1.303374 9.709079 0.659854 29 6 0 0.339655 10.492829 0.044277 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891556 10.436085 2.100027 32 1 0 3.997561 11.885227 6.083286 33 1 0 0.800367 12.633069 3.523753 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979656 4.144126 36 1 0 -2.733847 7.070070 8.960988 37 1 0 -1.020655 6.776131 10.485704 38 1 0 0.630848 5.739572 11.979782 39 1 0 3.190755 4.948348 8.607659 40 1 0 1.513869 5.969542 7.105300 41 1 0 1.961109 8.671650 2.422046 42 1 0 0.462839 10.805722 -0.986422 43 1 0 -1.565311 11.471706 0.356971 44 1 0 -0.941798 11.087774 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490338 6.497005 3.635662 47 1 0 -2.265404 6.519773 3.637627 48 1 0 -1.371606 7.427549 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447148 3.883769 5.610022 2.852698 0.000000 6 N 5.939291 5.185761 6.194598 3.086511 1.350509 7 N 7.633126 5.325266 5.678069 4.516471 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699403 13.140768 9.010801 10.179493 10 C 7.219426 5.844002 6.182404 4.074449 2.083232 11 C 6.595971 4.017800 5.281657 3.827871 1.345665 12 C 4.088682 3.015326 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597441 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346594 9.525984 4.976861 5.927830 18 C 2.543211 6.359072 8.775229 4.071883 5.348032 19 C 8.188816 11.582905 12.241456 7.976195 9.179802 20 C 3.982842 7.642765 9.471579 4.748526 6.060821 21 C 4.699233 8.734560 10.828688 6.071162 7.054549 22 C 6.073791 9.959839 11.624004 6.958079 7.965338 23 C 6.764638 10.225718 11.203595 6.762864 8.012630 24 C 6.297180 9.316328 9.898084 5.606458 7.152854 25 C 4.981849 7.997023 8.961805 4.468605 6.129299 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155649 30 C 6.931964 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918968 6.822143 4.796763 3.125431 33 H 6.776523 3.411432 5.104350 4.321782 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257537 10.605829 6.040632 6.851341 37 H 4.423418 8.746444 11.360289 6.573792 7.304320 38 H 6.770047 10.822186 12.672804 7.979096 8.813094 39 H 7.122440 9.755019 9.734876 5.794664 7.480992 40 H 4.926427 7.377009 7.951964 3.621734 5.633372 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597852 5.994216 6.125086 43 H 7.374413 2.555528 4.510091 5.769582 5.443734 44 H 4.150499 2.316473 6.159692 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190212 47 H 3.463497 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446451 0.000000 9 N 9.195222 11.291072 7.632473 0.000000 10 C 1.321805 1.358184 5.750368 9.976995 0.000000 11 C 2.203531 1.322417 5.676951 11.357520 2.087278 12 C 2.435020 3.603345 3.376479 10.049091 3.473956 13 C 3.297842 4.422842 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743677 6.945897 3.172144 10.364899 6.792778 16 C 4.718323 6.437766 1.305080 8.894081 5.991819 17 C 6.039420 8.044839 2.306741 7.760518 7.355083 18 C 5.253649 7.379263 1.378673 6.862442 6.561264 19 C 8.261982 10.414802 6.486625 1.163221 9.128239 20 C 5.644383 7.883943 2.462905 5.393102 6.870775 21 C 6.556400 8.807965 3.732661 4.832395 7.737515 22 C 7.281647 9.533437 4.877857 3.510317 8.356341 23 C 7.207992 9.424051 5.089847 2.592210 8.192323 24 C 6.386275 8.563639 4.252127 3.510804 7.374413 25 C 5.553201 7.756064 2.871233 4.833460 6.673643 26 C 4.022933 4.382451 4.426895 11.345027 4.658954 27 C 4.396831 4.502878 5.181691 11.508518 4.787237 28 C 5.482390 5.080284 6.531171 12.821390 5.634362 29 C 6.175013 5.529946 7.207922 13.914760 6.305127 30 C 5.915493 5.427849 6.690447 13.789894 6.207697 31 C 4.908429 4.873102 5.365947 12.571722 5.433822 32 H 2.101074 2.151185 6.371530 9.685108 1.081949 33 H 3.232397 2.149346 6.170083 12.300238 3.147146 34 H 3.263000 5.058677 1.906683 8.163001 4.411190 35 H 5.086797 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932963 3.350806 7.717451 8.208698 37 H 6.923227 9.125724 4.073562 5.635904 8.126715 38 H 8.111458 10.342213 5.835935 3.493279 9.153617 39 H 6.646595 8.714965 4.891962 3.494491 7.516742 40 H 5.143626 7.243646 2.525540 5.647321 6.242460 41 H 4.188406 4.577621 4.923457 10.698697 4.595728 42 H 7.122858 6.256761 8.280927 14.915695 7.130732 43 H 6.712460 6.093347 7.452642 14.704489 6.974840 44 H 3.262905 3.954964 4.085783 10.978682 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985960 2.990061 9.638142 6.684030 47 H 6.642925 7.932711 3.470416 10.546505 7.753033 48 H 6.086532 6.954895 4.179173 11.326852 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214617 4.789569 4.817662 3.915578 4.672506 18 C 6.681403 4.387817 4.270030 3.670743 4.346645 19 C 10.395040 8.971957 8.927802 8.919857 9.263324 20 C 7.400802 5.369040 5.282672 4.933504 5.478243 21 C 8.387330 6.411907 6.528205 6.146266 6.769018 22 C 9.269577 7.492007 7.594771 7.344561 7.885159 23 C 9.276130 7.683367 7.628820 7.543307 7.934231 24 C 8.393978 6.839699 6.597742 6.599001 6.872918 25 C 7.415419 5.641232 5.342554 5.237038 5.562481 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752903 3.588085 2.534632 3.622768 3.664271 28 C 4.416899 4.729875 3.809715 4.770088 4.655185 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637874 7.643569 33 H 1.081054 2.858609 3.601944 4.874274 5.925683 34 H 4.415404 2.666160 1.923664 2.470061 3.065412 35 H 4.905729 2.736074 2.168892 1.093359 2.154217 36 H 8.131699 5.747475 5.876953 4.951735 5.671632 37 H 8.626051 6.564976 6.820592 6.312869 7.046728 38 H 10.104603 8.352744 8.556312 8.275256 8.863516 39 H 8.647000 7.296863 6.938863 7.074686 7.214792 40 H 6.870159 5.155245 4.626969 4.613652 4.791241 41 H 4.048379 3.828854 2.726278 3.862662 3.817578 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012776 5.081097 4.701141 5.099710 5.346365 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091925 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883060 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717685 1.403242 22 C 5.979254 4.406269 3.774370 2.452345 2.424900 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290128 6.762853 27 C 4.871988 7.236015 6.550082 10.519085 7.365225 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224539 7.967911 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491487 7.769957 32 H 6.778160 7.957523 7.075148 8.929992 7.175065 33 H 5.731464 7.623078 7.225662 11.307636 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828993 2.741412 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675960 3.408626 40 H 3.784554 4.035308 2.687867 4.592397 2.152636 41 H 4.887964 7.130614 6.268947 9.752246 6.897216 42 H 7.643353 10.059200 9.629523 13.923769 10.616396 43 H 6.521880 8.787641 8.671975 13.627039 9.876250 44 H 3.379661 5.139465 5.008725 9.885165 6.130624 45 H 2.556774 3.927359 3.540326 8.132681 4.485840 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482079 4.395360 9.435928 5.582073 48 H 3.436364 5.706835 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077170 9.030880 7.922159 6.712046 27 C 8.697868 9.605003 9.358671 8.136350 7.052405 28 C 10.081114 10.988209 10.717049 9.472533 8.413232 29 C 10.846587 11.853361 11.708250 10.518030 9.377292 30 C 10.332271 11.439213 11.457123 10.361456 9.131467 31 C 8.978950 10.109905 10.189646 9.146673 7.884838 32 H 7.950985 8.403057 8.135543 7.371988 6.861331 33 H 9.105893 10.073203 10.138300 9.240132 8.181454 34 H 5.102804 5.998488 5.846029 4.729618 3.535355 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932184 4.252800 5.275717 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662339 7.388252 6.405636 42 H 11.923643 12.919309 12.745115 11.534183 10.415446 43 H 11.065153 12.224292 12.324939 11.274814 10.012106 44 H 7.095099 8.253841 8.567160 7.791020 6.554656 45 H 5.426173 6.526758 6.825632 6.107261 4.917477 46 H 6.440607 7.428212 7.307454 6.150563 4.919981 47 H 6.779514 7.936335 8.091867 7.127196 5.814820 48 H 7.831911 8.934951 8.934949 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626960 5.615412 6.434895 7.196435 7.206171 33 H 3.175276 3.709772 4.123669 4.110917 3.623975 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220820 37 H 8.340634 9.143672 10.514305 11.166364 10.527556 38 H 10.055494 10.628999 12.014576 12.850469 12.390211 39 H 8.144268 8.173415 9.454859 10.592524 10.577958 40 H 5.893170 6.116864 7.454677 8.467406 8.313505 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653388 4.731833 5.436318 5.219646 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470690 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042237 4.992270 0.000000 35 H 2.835494 7.123683 4.774895 3.474305 0.000000 36 H 7.861099 8.762349 8.544071 5.215457 5.207899 37 H 9.150492 8.406346 9.278394 5.631147 6.818185 38 H 11.044660 9.158194 10.911163 7.021969 8.942640 39 H 9.440858 7.425880 9.519190 5.018957 8.084042 40 H 7.126629 6.496813 7.598629 2.751839 5.630520 41 H 3.369662 5.280047 4.272460 3.172681 4.523886 42 H 3.390750 7.977491 4.877992 6.933499 6.066760 43 H 2.136516 7.994200 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673255 3.645018 2.556159 45 H 4.109558 4.603398 3.784961 2.558643 3.023081 46 H 4.246823 7.427317 6.271342 2.645505 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749838 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302971 4.960223 4.307014 0.000000 40 H 4.764223 4.301340 4.959152 2.472219 0.000000 41 H 8.207645 8.803777 10.085485 7.323716 5.425337 42 H 11.096164 12.249409 13.921802 11.567054 9.485213 43 H 9.734936 11.177491 13.144209 11.543319 9.235535 44 H 6.030345 7.107064 9.061095 8.306168 6.113444 45 H 4.832718 5.528822 7.345021 6.678455 4.606735 46 H 5.806964 6.876207 8.453113 6.377267 4.041466 47 H 5.372191 6.965003 8.865018 7.545877 5.158528 48 H 6.702985 8.111894 9.923972 8.087147 5.702620 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390403 6.054175 4.766646 4.410674 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608005047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000032 0.000008 -0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000118 0.000000735 0.000000380 2 9 0.000000332 0.000001122 0.000000679 3 9 -0.000000478 0.000000299 -0.000000123 4 8 -0.000000163 -0.000000069 -0.000000022 5 7 0.000000742 -0.000000384 0.000000530 6 7 0.000000575 -0.000000483 0.000000026 7 7 0.000001344 -0.000000534 0.000000459 8 7 -0.000000096 0.000000074 -0.000000135 9 7 -0.000000372 -0.000002101 -0.000001141 10 6 0.000000987 -0.000000708 0.000000129 11 6 0.000000853 -0.000000216 0.000000471 12 6 0.000000574 0.000000341 0.000000381 13 6 -0.000000043 0.000000211 0.000000211 14 6 -0.000000159 0.000000687 0.000000171 15 6 -0.000000725 0.000000853 -0.000000017 16 6 -0.000000287 0.000000475 0.000000185 17 6 -0.000000082 0.000000299 0.000000177 18 6 -0.000000168 0.000000019 -0.000000192 19 6 -0.000000545 -0.000001608 -0.000001130 20 6 -0.000000163 -0.000000481 -0.000000385 21 6 -0.000000012 -0.000000681 -0.000000166 22 6 -0.000000084 -0.000001064 -0.000000515 23 6 -0.000000169 -0.000001376 -0.000000748 24 6 -0.000000432 -0.000001160 -0.000000639 25 6 -0.000000379 -0.000000707 -0.000000588 26 6 -0.000000043 0.000000537 0.000000190 27 6 -0.000000249 0.000000309 0.000000055 28 6 -0.000000275 0.000000552 -0.000000035 29 6 -0.000000142 0.000000879 0.000000352 30 6 0.000000045 0.000001091 0.000000606 31 6 0.000000120 0.000000923 0.000000401 32 1 0.000001047 -0.000001179 0.000000076 33 1 0.000000918 0.000000220 0.000000557 34 1 -0.000000151 -0.000000109 -0.000000241 35 1 -0.000000020 0.000000957 0.000000419 36 1 -0.000000012 0.000000332 0.000000134 37 1 0.000000142 -0.000000477 -0.000000107 38 1 0.000000022 -0.000001179 -0.000000522 39 1 -0.000000634 -0.000001321 -0.000000980 40 1 -0.000000501 -0.000000607 -0.000000566 41 1 -0.000000354 0.000000018 -0.000000169 42 1 -0.000000180 0.000001033 0.000000358 43 1 0.000000204 0.000001396 0.000000731 44 1 0.000000668 0.000000463 0.000000650 45 1 0.000000556 0.000000036 0.000000283 46 1 -0.000000809 0.000000536 -0.000000219 47 1 -0.000000803 0.000001063 0.000000003 48 1 -0.000000717 0.000000986 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000051 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= -4.64D-11 DEPred=-2.21D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.35873138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.571985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979602 6.699427 2 9 0 -1.992928 10.817318 2.789999 3 9 0 2.391714 9.344657 -0.041144 4 8 0 1.083761 8.428165 4.480960 5 7 0 1.110819 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938240 7 7 0 2.680523 12.652093 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766345 4.199567 11.972100 10 6 0 3.039771 11.828147 5.583332 11 6 0 1.458941 12.232362 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352565 8.344650 4.379815 15 6 0 -1.369937 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681613 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110615 6.362680 10.063655 22 6 0 0.820000 5.786789 10.912806 23 6 0 2.016301 5.273475 10.389818 24 6 0 2.265879 5.345494 9.012168 25 6 0 1.325437 5.920793 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284520 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785716 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885202 6.083320 33 1 0 0.800426 12.633032 3.523716 34 1 0 0.898001 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144135 36 1 0 -2.733854 7.070063 8.960986 37 1 0 -1.020709 6.776019 10.485694 38 1 0 0.630801 5.739469 11.979768 39 1 0 3.190812 4.948471 8.607672 40 1 0 1.513921 5.969654 7.105315 41 1 0 1.961096 8.671640 2.422041 42 1 0 0.462828 10.805709 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941788 11.087790 4.836459 45 1 0 -0.251484 10.115238 6.146727 46 1 0 -0.490355 6.497012 3.635662 47 1 0 -2.265421 6.519786 3.637637 48 1 0 -1.371626 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883779 5.610028 2.852690 0.000000 6 N 5.939288 5.185771 6.194632 3.086518 1.350509 7 N 7.633139 5.325285 5.678062 4.516448 2.192197 8 N 2.556046 5.270918 7.405864 2.760245 4.385318 9 N 9.349190 12.699403 13.140761 9.010798 10.179474 10 C 7.219427 5.844018 6.182430 4.074442 2.083233 11 C 6.595991 4.017816 5.281634 3.827844 1.345665 12 C 4.088696 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346603 9.525982 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241449 7.976192 9.179784 20 C 3.982842 7.642769 9.471576 4.748526 6.060815 21 C 4.699231 8.734584 10.828702 6.071181 7.054586 22 C 6.073791 9.959858 11.624016 6.958095 7.965366 23 C 6.764639 10.225720 11.203590 6.762862 8.012616 24 C 6.297183 9.316313 9.898061 5.606435 7.152797 25 C 4.981853 7.997007 8.961781 4.468579 6.129240 26 C 5.268038 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155659 30 C 6.931970 2.343692 3.610253 4.800009 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682273 32 H 8.007337 6.918985 6.822184 4.796761 3.125431 33 H 6.776553 3.411449 5.104295 4.321747 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250544 35 H 2.845901 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605828 6.040634 6.851351 37 H 4.423415 8.746486 11.360319 6.573828 7.304396 38 H 6.770045 10.822216 12.672826 7.979122 8.813146 39 H 7.122444 9.754990 9.734835 5.794625 7.480903 40 H 4.926434 7.376976 7.951921 3.621678 5.633270 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374421 2.555528 4.510091 5.769582 5.443745 44 H 4.150524 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846188 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471225 2.630916 5.190208 47 H 3.463483 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467374 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195193 11.291026 7.632473 0.000000 10 C 1.321805 1.358184 5.750348 9.976948 0.000000 11 C 2.203530 1.322417 5.676939 11.357490 2.087278 12 C 2.435018 3.603345 3.376480 10.049089 3.473956 13 C 3.297850 4.422835 2.970391 10.011487 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945888 3.172147 10.364905 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039412 8.044846 2.306741 7.760520 7.355077 18 C 5.253637 7.379255 1.378673 6.862443 6.561249 19 C 8.261954 10.414760 6.486626 1.163221 9.128195 20 C 5.644366 7.883925 2.462906 5.393103 6.870751 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207966 9.424016 5.089848 2.592209 8.192284 24 C 6.386203 8.563550 4.252124 3.510804 7.374322 25 C 5.553128 7.755979 2.871228 4.833460 6.673555 26 C 4.022953 4.382452 4.426895 11.345024 4.658969 27 C 4.396859 4.502870 5.181689 11.508514 4.787256 28 C 5.482421 5.080283 6.531169 12.821385 5.634387 29 C 6.175042 5.529956 7.207921 13.914755 6.305155 30 C 5.915516 5.427866 6.690447 13.789892 6.207723 31 C 4.908447 4.873115 5.365948 12.571720 5.433841 32 H 2.101074 2.151185 6.371507 9.685049 1.081949 33 H 3.232396 2.149346 6.170075 12.300212 3.147146 34 H 3.262997 5.058652 1.906681 8.162999 4.411175 35 H 5.086794 6.131016 3.322074 10.947747 6.144431 36 H 6.909615 8.932973 3.350807 7.717456 8.208694 37 H 6.923293 9.125806 4.073573 5.635902 8.126786 38 H 8.111502 10.342265 5.835941 3.493278 9.153662 39 H 6.646488 8.714830 4.891955 3.494492 7.516607 40 H 5.143506 7.243510 2.525530 5.647320 6.242322 41 H 4.188434 4.577603 4.923453 10.698691 4.595742 42 H 7.122888 6.256773 8.280926 14.915690 7.130763 43 H 6.712481 6.093370 7.452643 14.704487 6.974866 44 H 3.262901 3.954971 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086544 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789584 4.817667 3.915578 4.672499 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395013 8.971957 8.927801 8.919858 9.263330 20 C 7.400794 5.369046 5.282674 4.933505 5.478244 21 C 8.387370 6.411947 6.528227 6.146274 6.769012 22 C 9.269605 7.492039 7.594789 7.344567 7.885156 23 C 9.276109 7.683369 7.628820 7.543309 7.934236 24 C 8.393908 6.839670 6.597722 6.598998 6.872931 25 C 7.415350 5.641199 5.342532 5.237033 5.562494 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416882 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675739 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601926 4.874269 5.925666 34 H 4.415380 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626136 6.565046 6.820632 6.312883 7.046717 38 H 10.104659 8.352794 8.556339 8.275264 8.863509 39 H 8.646890 7.296810 6.938829 7.074679 7.214811 40 H 6.870043 5.155177 4.626923 4.613642 4.791265 41 H 4.048350 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012788 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519080 7.365224 28 C 6.126773 8.529385 7.903097 11.853121 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224544 7.967914 12.730614 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778147 7.957510 7.075125 8.929936 7.175034 33 H 5.731468 7.623103 7.225668 11.307614 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883559 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521883 8.787648 8.671979 13.627038 9.876253 44 H 3.379673 5.139489 5.008742 9.885169 6.130637 45 H 2.556775 3.927374 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573712 5.083856 47 H 2.690400 4.482068 4.395357 9.435934 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922139 6.712025 27 C 8.697885 9.605018 9.358667 8.136327 7.052381 28 C 10.081131 10.988223 10.717045 9.472511 8.413209 29 C 10.846605 11.853376 11.708248 10.518010 9.377271 30 C 10.332292 11.439230 11.457122 10.361437 9.131448 31 C 8.978972 10.109923 10.189647 9.146655 7.884819 32 H 7.951003 8.403065 8.135494 7.371884 6.861233 33 H 9.105938 10.073236 10.138283 9.240069 8.181393 34 H 5.102822 5.998502 5.846028 4.729598 3.535330 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247274 9.039776 8.662334 7.388228 6.405610 42 H 11.923661 12.919324 12.745112 11.534162 10.415425 43 H 11.065175 12.224310 12.324940 11.274797 10.012089 44 H 7.095145 8.253878 8.567167 7.790997 6.554631 45 H 5.426219 6.526795 6.825638 6.107235 4.917446 46 H 6.440600 7.428208 7.307461 6.150580 4.919998 47 H 6.779497 7.936322 8.091871 7.127218 5.814843 48 H 7.831908 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626980 5.615440 6.434932 7.196473 7.206202 33 H 3.175248 3.709725 4.123622 4.110883 3.623960 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340672 9.143706 10.514338 11.166400 10.527594 38 H 10.055521 10.629023 12.014601 12.850495 12.390238 39 H 8.144232 8.173377 9.454821 10.592487 10.577925 40 H 5.893127 6.116818 7.454635 8.467366 8.313468 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731826 5.436311 5.219640 47 H 4.007285 4.726373 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042223 4.992242 0.000000 35 H 2.835496 7.123683 4.774903 3.474304 0.000000 36 H 7.861105 8.762336 8.544102 5.215459 5.207898 37 H 9.150532 8.406410 9.278484 5.631179 6.818201 38 H 11.044689 9.158233 10.911224 7.021991 8.942649 39 H 9.440825 7.425728 9.519088 5.018924 8.084032 40 H 7.126591 6.496666 7.598521 2.751784 5.630509 41 H 3.369662 5.280071 4.272408 3.172680 4.523885 42 H 3.390750 7.977532 4.877959 6.933499 6.066762 43 H 2.136516 7.994231 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023072 46 H 4.246819 7.427317 6.271314 2.645511 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312154 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803808 10.085507 7.323675 5.425287 42 H 11.096166 12.249444 13.921827 11.567018 9.485175 43 H 9.734942 11.177530 13.144237 11.543287 9.235501 44 H 6.030370 7.107141 9.061150 8.306122 6.113389 45 H 4.832733 5.528899 7.345076 6.678408 4.606670 46 H 5.806957 6.876194 8.453104 6.377291 4.041499 47 H 5.372177 6.964973 8.864996 7.545910 5.158572 48 H 6.702978 8.111887 9.923968 8.087163 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610874945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000035 -0.000009 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000130 0.000000784 0.000000294 2 9 0.000000316 0.000001116 0.000000684 3 9 -0.000000475 0.000000320 -0.000000152 4 8 -0.000000167 -0.000000037 -0.000000202 5 7 0.000000810 0.000000064 0.000000207 6 7 0.000000889 -0.000000683 0.000000231 7 7 0.000000856 -0.000000456 0.000000220 8 7 -0.000000356 0.000000083 -0.000000028 9 7 -0.000000435 -0.000002062 -0.000001184 10 6 0.000000946 -0.000001004 0.000000341 11 6 0.000000922 -0.000000129 0.000000482 12 6 0.000000499 0.000000048 0.000000375 13 6 0.000000107 0.000000464 0.000000110 14 6 -0.000000238 0.000000641 0.000000213 15 6 -0.000000613 0.000000806 -0.000000003 16 6 0.000000069 0.000000443 0.000000114 17 6 0.000000043 0.000000307 0.000000085 18 6 -0.000000071 -0.000000075 -0.000000052 19 6 -0.000000235 -0.000001816 -0.000000895 20 6 -0.000000211 -0.000000463 -0.000000252 21 6 -0.000000018 -0.000000597 -0.000000407 22 6 -0.000000032 -0.000001048 -0.000000530 23 6 -0.000000434 -0.000001235 -0.000000768 24 6 -0.000000495 -0.000001145 -0.000000868 25 6 -0.000000405 -0.000000782 -0.000000520 26 6 -0.000000019 0.000000515 0.000000253 27 6 -0.000000232 0.000000348 -0.000000011 28 6 -0.000000293 0.000000471 0.000000175 29 6 -0.000000136 0.000000918 0.000000290 30 6 0.000000079 0.000001107 0.000000477 31 6 0.000000119 0.000000902 0.000000554 32 1 0.000001100 -0.000001148 0.000000082 33 1 0.000000983 0.000000158 0.000000677 34 1 -0.000000195 -0.000000178 -0.000000087 35 1 -0.000000059 0.000000961 0.000000399 36 1 0.000000071 0.000000292 0.000000201 37 1 0.000000140 -0.000000403 -0.000000117 38 1 0.000000059 -0.000001161 -0.000000495 39 1 -0.000000633 -0.000001369 -0.000000948 40 1 -0.000000554 -0.000000614 -0.000000591 41 1 -0.000000357 0.000000041 -0.000000211 42 1 -0.000000179 0.000001027 0.000000361 43 1 0.000000180 0.000001401 0.000000741 44 1 0.000000661 0.000000484 0.000000536 45 1 0.000000547 0.000000084 0.000000380 46 1 -0.000000855 0.000000552 -0.000000238 47 1 -0.000000845 0.000001053 0.000000014 48 1 -0.000000723 0.000001018 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000618 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 0.000000043 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= 2.32D-11 DEPred=-2.57D-11 R=-9.02D-01 Trust test=-9.02D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.11525046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 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0.01328 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000028 0.000004 NO Predicted change in Energy=-1.414492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817311 2.790000 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110810 11.214839 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680492 12.652123 4.565143 8 7 0 -0.489386 7.380081 6.492347 9 7 0 3.766335 4.199552 11.972102 10 6 0 3.039763 11.828164 5.583317 11 6 0 1.458911 12.232385 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352559 8.344642 4.379811 15 6 0 -1.369925 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110595 6.362723 10.063660 22 6 0 0.820018 5.786828 10.912812 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265854 5.345441 9.012163 25 6 0 1.325415 5.920745 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997563 11.885220 6.083293 33 1 0 0.800382 12.633060 3.523744 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979660 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020670 6.776101 10.485701 38 1 0 0.630835 5.739544 11.979779 39 1 0 3.190770 4.948381 8.607663 40 1 0 1.513883 5.969573 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087778 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490342 6.497007 3.635662 47 1 0 -2.265408 6.519777 3.637630 48 1 0 -1.371611 7.427552 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883771 5.610024 2.852696 0.000000 6 N 5.939291 5.185763 6.194606 3.086513 1.350509 7 N 7.633130 5.325270 5.678068 4.516466 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385324 9 N 9.349189 12.699403 13.140767 9.010800 10.179489 10 C 7.219427 5.844006 6.182410 4.074447 2.083232 11 C 6.595977 4.017803 5.281652 3.827865 1.345665 12 C 4.088686 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715532 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976861 5.927833 18 C 2.543212 6.359074 8.775229 4.071884 5.348032 19 C 8.188816 11.582905 12.241455 7.976195 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734567 10.828692 6.071167 7.054559 22 C 6.073791 9.959844 11.624008 6.958084 7.965346 23 C 6.764638 10.225718 11.203594 6.762863 8.012627 24 C 6.297181 9.316324 9.898079 5.606452 7.152839 25 C 4.981850 7.997019 8.961799 4.468598 6.129283 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918972 6.822153 4.796763 3.125431 33 H 6.776531 3.411436 5.104338 4.321774 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423417 8.746455 11.360297 6.573802 7.304341 38 H 6.770047 10.822194 12.672811 7.979103 8.813108 39 H 7.122441 9.755012 9.734866 5.794654 7.480969 40 H 4.926429 7.377000 7.951953 3.621719 5.633345 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150506 2.316473 6.159691 3.361969 2.072169 45 H 3.497456 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471231 2.630914 5.190211 47 H 3.463493 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195215 11.291061 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976984 0.000000 11 C 2.203530 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743678 6.945894 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894082 5.991817 17 C 6.039419 8.044842 2.306741 7.760518 7.355083 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261976 10.414792 6.486625 1.163221 9.128228 20 C 5.644379 7.883939 2.462906 5.393102 6.870769 21 C 6.556408 8.807974 3.732663 4.832395 7.737523 22 C 7.281653 9.533443 4.877858 3.510317 8.356346 23 C 7.207985 9.424043 5.089847 2.592210 8.192313 24 C 6.386256 8.563616 4.252127 3.510804 7.374389 25 C 5.553182 7.756042 2.871232 4.833460 6.673620 26 C 4.022937 4.382451 4.426895 11.345026 4.658957 27 C 4.396837 4.502876 5.181691 11.508518 4.787242 28 C 5.482398 5.080284 6.531171 12.821390 5.634368 29 C 6.175020 5.529949 7.207921 13.914759 6.305133 30 C 5.915499 5.427853 6.690447 13.789894 6.207703 31 C 4.908433 4.873105 5.365947 12.571722 5.433826 32 H 2.101074 2.151185 6.371525 9.685094 1.081949 33 H 3.232397 2.149346 6.170081 12.300231 3.147146 34 H 3.262999 5.058671 1.906683 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932966 3.350806 7.717452 8.208698 37 H 6.923246 9.125747 4.073564 5.635904 8.126735 38 H 8.111471 10.342228 5.835937 3.493278 9.153630 39 H 6.646566 8.714929 4.891960 3.494491 7.516707 40 H 5.143594 7.243610 2.525537 5.647321 6.242423 41 H 4.188413 4.577617 4.923456 10.698696 4.595731 42 H 7.122865 6.256765 8.280927 14.915695 7.130740 43 H 6.712465 6.093353 7.452642 14.704489 6.974846 44 H 3.262904 3.954965 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985956 2.990063 9.638145 6.684029 47 H 6.642926 7.932710 3.470416 10.546506 7.753033 48 H 6.086535 6.954894 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817664 3.915578 4.672504 18 C 6.681403 4.387819 4.270031 3.670743 4.346644 19 C 10.395034 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282673 4.933504 5.478243 21 C 8.387342 6.411918 6.528211 6.146268 6.769016 22 C 9.269585 7.492015 7.594776 7.344563 7.885158 23 C 9.276125 7.683368 7.628821 7.543308 7.934232 24 C 8.393960 6.839691 6.597737 6.599000 6.872921 25 C 7.415401 5.641223 5.342548 5.237037 5.562484 26 C 3.319385 2.518484 1.525002 2.538029 2.997902 27 C 3.752899 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858609 3.601940 4.874273 5.925679 34 H 4.415398 2.666159 1.923663 2.470062 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131704 5.747479 5.876955 4.951734 5.671630 37 H 8.626074 6.564995 6.820603 6.312873 7.046725 38 H 10.104619 8.352757 8.556319 8.275258 8.863514 39 H 8.646971 7.296849 6.938854 7.074684 7.214798 40 H 6.870128 5.155226 4.626956 4.613649 4.791248 41 H 4.048372 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299420 1.091275 2.177361 2.733012 4.179110 46 H 6.091921 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862917 6.616151 11.491487 7.769958 32 H 6.778157 7.957521 7.075143 8.929978 7.175058 33 H 5.731465 7.623084 7.225663 11.307631 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583037 2.163414 38 H 6.866378 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139472 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540329 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083854 47 H 2.690402 4.482076 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036266 9.077175 9.030880 7.922154 6.712041 27 C 8.697873 9.605008 9.358670 8.136344 7.052399 28 C 10.081119 10.988213 10.717048 9.472527 8.413226 29 C 10.846592 11.853366 11.708250 10.518025 9.377286 30 C 10.332277 11.439218 11.457123 10.361451 9.131462 31 C 8.978956 10.109910 10.189647 9.146668 7.884833 32 H 7.950991 8.403061 8.135532 7.371961 6.861305 33 H 9.105905 10.073212 10.138296 9.240116 8.181439 34 H 5.102809 5.998492 5.846029 4.729613 3.535348 35 H 6.804427 8.074362 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388247 6.405630 42 H 11.923648 12.919314 12.745115 11.534177 10.415441 43 H 11.065159 12.224297 12.324940 11.274809 10.012102 44 H 7.095112 8.253851 8.567161 7.791014 6.554649 45 H 5.426186 6.526768 6.825633 6.107254 4.917469 46 H 6.440605 7.428211 7.307456 6.150568 4.919986 47 H 6.779509 7.936331 8.091868 7.127202 5.814827 48 H 7.831911 8.934951 8.934950 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615419 6.434904 7.196444 7.206178 33 H 3.175270 3.709761 4.123659 4.110909 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340644 9.143681 10.514314 11.166374 10.527566 38 H 10.055502 10.629006 12.014583 12.850476 12.390218 39 H 8.144259 8.173405 9.454849 10.592514 10.577950 40 H 5.893158 6.116852 7.454666 8.467395 8.313495 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653386 4.731831 5.436316 5.219644 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042233 4.992263 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861100 8.762348 8.544079 5.215458 5.207899 37 H 9.150503 8.406365 9.278418 5.631156 6.818189 38 H 11.044668 9.158207 10.911179 7.021975 8.942643 39 H 9.440849 7.425840 9.519164 5.018948 8.084040 40 H 7.126619 6.496774 7.598600 2.751825 5.630517 41 H 3.369662 5.280053 4.272448 3.172681 4.523885 42 H 3.390750 7.977501 4.877985 6.933499 6.066761 43 H 2.136516 7.994207 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427317 6.271335 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749833 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803786 10.085491 7.323706 5.425324 42 H 11.096165 12.249419 13.921809 11.567045 9.485203 43 H 9.734938 11.177501 13.144217 11.543311 9.235526 44 H 6.030352 7.107085 9.061110 8.306156 6.113429 45 H 4.832723 5.528842 7.345036 6.678442 4.606717 46 H 5.806962 6.876204 8.453110 6.377274 4.041476 47 H 5.372186 6.964995 8.865012 7.545886 5.158540 48 H 6.702983 8.111892 9.923971 8.087152 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410675 47 H 4.896081 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608623112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000026 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2529 514. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000106 0.000000729 0.000000385 2 9 0.000000310 0.000001129 0.000000690 3 9 -0.000000492 0.000000308 -0.000000117 4 8 -0.000000140 -0.000000076 -0.000000054 5 7 0.000000623 -0.000000382 0.000000447 6 7 0.000000698 -0.000000517 0.000000121 7 7 0.000001290 -0.000000618 0.000000530 8 7 -0.000000084 0.000000067 -0.000000142 9 7 -0.000000392 -0.000002084 -0.000001160 10 6 0.000001010 -0.000000629 0.000000053 11 6 0.000000974 -0.000000116 0.000000470 12 6 0.000000510 0.000000280 0.000000379 13 6 -0.000000031 0.000000219 0.000000202 14 6 -0.000000165 0.000000702 0.000000178 15 6 -0.000000710 0.000000845 -0.000000011 16 6 -0.000000268 0.000000486 0.000000132 17 6 -0.000000092 0.000000299 0.000000166 18 6 -0.000000196 0.000000002 -0.000000109 19 6 -0.000000450 -0.000001674 -0.000001047 20 6 -0.000000165 -0.000000487 -0.000000350 21 6 -0.000000046 -0.000000656 -0.000000222 22 6 -0.000000117 -0.000001049 -0.000000510 23 6 -0.000000192 -0.000001365 -0.000000739 24 6 -0.000000429 -0.000001155 -0.000000709 25 6 -0.000000402 -0.000000700 -0.000000602 26 6 -0.000000042 0.000000539 0.000000201 27 6 -0.000000233 0.000000314 0.000000024 28 6 -0.000000277 0.000000543 -0.000000008 29 6 -0.000000135 0.000000878 0.000000355 30 6 0.000000067 0.000001091 0.000000564 31 6 0.000000121 0.000000921 0.000000419 32 1 0.000001008 -0.000001189 0.000000059 33 1 0.000000900 0.000000206 0.000000561 34 1 -0.000000160 -0.000000117 -0.000000220 35 1 -0.000000027 0.000000958 0.000000416 36 1 0.000000020 0.000000332 0.000000124 37 1 0.000000159 -0.000000465 -0.000000112 38 1 0.000000029 -0.000001173 -0.000000501 39 1 -0.000000621 -0.000001339 -0.000000981 40 1 -0.000000511 -0.000000611 -0.000000571 41 1 -0.000000350 0.000000019 -0.000000172 42 1 -0.000000181 0.000001031 0.000000364 43 1 0.000000197 0.000001397 0.000000736 44 1 0.000000665 0.000000475 0.000000627 45 1 0.000000557 0.000000036 0.000000318 46 1 -0.000000811 0.000000535 -0.000000220 47 1 -0.000000808 0.000001065 0.000000007 48 1 -0.000000717 0.000000994 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000617 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 0.000000038 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= 1.05D-11 DEPred=-1.41D-11 R=-7.39D-01 Trust test=-7.39D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.58002998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 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D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.187284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938237 7 7 0 2.680520 12.652096 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766344 4.199566 11.972101 10 6 0 3.039771 11.828149 5.583330 11 6 0 1.458939 12.232364 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110613 6.362683 10.063655 22 6 0 0.820002 5.786792 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265877 5.345490 9.012168 25 6 0 1.325435 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885203 6.083316 33 1 0 0.800422 12.633034 3.523718 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144134 36 1 0 -2.733853 7.070062 8.960986 37 1 0 -1.020706 6.776025 10.485694 38 1 0 0.630803 5.739475 11.979769 39 1 0 3.190809 4.948464 8.607671 40 1 0 1.513918 5.969648 7.105314 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471708 0.356968 44 1 0 -0.941788 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490354 6.497012 3.635662 47 1 0 -2.265420 6.519785 3.637636 48 1 0 -1.371625 7.427559 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883778 5.610027 2.852690 0.000000 6 N 5.939289 5.185770 6.194629 3.086518 1.350509 7 N 7.633139 5.325283 5.678062 4.516449 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140762 9.010798 10.179476 10 C 7.219428 5.844017 6.182427 4.074443 2.083233 11 C 6.595990 4.017815 5.281636 3.827846 1.345665 12 C 4.088696 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976193 9.179785 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734583 10.828702 6.071180 7.054585 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316313 9.898062 5.606436 7.152800 25 C 4.981852 7.997007 8.961783 4.468580 6.129244 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822180 4.796761 3.125431 33 H 6.776552 3.411448 5.104299 4.321750 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257546 10.605828 6.040634 6.851351 37 H 4.423415 8.746483 11.360317 6.573826 7.304392 38 H 6.770045 10.822214 12.672825 7.979120 8.813143 39 H 7.122443 9.754992 9.734838 5.794627 7.480908 40 H 4.926433 7.376978 7.951923 3.621681 5.633275 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463483 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195195 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976952 0.000000 11 C 2.203530 1.322417 5.676940 11.357492 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422835 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364905 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253638 7.379256 1.378673 6.862443 6.561251 19 C 8.261957 10.414764 6.486626 1.163221 9.128199 20 C 5.644368 7.883927 2.462906 5.393103 6.870754 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533457 4.877862 3.510317 8.356356 23 C 7.207968 9.424019 5.089848 2.592210 8.192288 24 C 6.386208 8.563556 4.252124 3.510804 7.374328 25 C 5.553132 7.755985 2.871228 4.833461 6.673561 26 C 4.022951 4.382451 4.426895 11.345024 4.658967 27 C 4.396856 4.502871 5.181689 11.508514 4.787254 28 C 5.482419 5.080283 6.531169 12.821386 5.634385 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915514 5.427864 6.690447 13.789892 6.207721 31 C 4.908446 4.873113 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371509 9.685054 1.081949 33 H 3.232396 2.149346 6.170075 12.300213 3.147146 34 H 3.262997 5.058654 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350806 7.717456 8.208696 37 H 6.923291 9.125802 4.073572 5.635903 8.126783 38 H 8.111501 10.342263 5.835941 3.493278 9.153661 39 H 6.646495 8.714838 4.891956 3.494492 7.516616 40 H 5.143513 7.243518 2.525530 5.647320 6.242331 41 H 4.188432 4.577604 4.923454 10.698691 4.595740 42 H 7.122886 6.256772 8.280926 14.915691 7.130760 43 H 6.712479 6.093368 7.452643 14.704487 6.974864 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223506 3.752844 46 H 5.648034 6.985945 2.990066 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395015 8.971957 8.927801 8.919858 9.263330 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411945 6.528226 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276110 7.683369 7.628820 7.543309 7.934236 24 C 8.393912 6.839671 6.597723 6.598998 6.872930 25 C 7.415354 5.641200 5.342533 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925667 34 H 4.415382 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747490 5.876958 4.951734 5.671625 37 H 8.626131 6.565042 6.820630 6.312882 7.046718 38 H 10.104657 8.352791 8.556338 8.275264 8.863509 39 H 8.646897 7.296813 6.938831 7.074679 7.214810 40 H 6.870049 5.155181 4.626925 4.613643 4.791264 41 H 4.048352 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075128 8.929941 7.175037 33 H 5.731467 7.623101 7.225668 11.307615 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885169 6.130636 45 H 2.556776 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187497 8.573712 5.083856 47 H 2.690400 4.482068 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922140 6.712026 27 C 8.697884 9.605017 9.358668 8.136329 7.052382 28 C 10.081130 10.988223 10.717046 9.472512 8.413211 29 C 10.846604 11.853376 11.708248 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361438 9.131449 31 C 8.978970 10.109922 10.189647 9.146656 7.884820 32 H 7.951004 8.403066 8.135498 7.371891 6.861239 33 H 9.105936 10.073234 10.138285 9.240073 8.181397 34 H 5.102821 5.998501 5.846028 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919323 12.745112 11.534163 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095142 8.253876 8.567166 7.790999 6.554632 45 H 5.426216 6.526793 6.825637 6.107237 4.917448 46 H 6.440601 7.428208 7.307461 6.150579 4.919997 47 H 6.779498 7.936323 8.091871 7.127217 5.814842 48 H 7.831909 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615437 6.434929 7.196469 7.206199 33 H 3.175250 3.709728 4.123625 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143704 10.514337 11.166398 10.527592 38 H 10.055520 10.629022 12.014599 12.850493 12.390237 39 H 8.144234 8.173379 9.454823 10.592490 10.577927 40 H 5.893129 6.116821 7.454637 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324181 3.653381 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544100 5.215459 5.207898 37 H 9.150529 8.406408 9.278479 5.631177 6.818200 38 H 11.044687 9.158233 10.911221 7.021990 8.942649 39 H 9.440827 7.425737 9.519094 5.018925 8.084033 40 H 7.126593 6.496674 7.598528 2.751787 5.630509 41 H 3.369662 5.280069 4.272411 3.172680 4.523885 42 H 3.390750 7.977529 4.877961 6.933499 6.066762 43 H 2.136516 7.994229 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271316 2.645511 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887297 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323677 5.425290 42 H 11.096166 12.249442 13.921826 11.567020 9.485177 43 H 9.734942 11.177528 13.144236 11.543289 9.235503 44 H 6.030368 7.107136 9.061147 8.306125 6.113392 45 H 4.832733 5.528894 7.345073 6.678410 4.606673 46 H 5.806957 6.876195 8.453104 6.377290 4.041498 47 H 5.372178 6.964975 8.864997 7.545908 5.158569 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610529965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2423 1733. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000000773 0.000000309 2 9 0.000000317 0.000001115 0.000000686 3 9 -0.000000481 0.000000320 -0.000000144 4 8 -0.000000156 -0.000000043 -0.000000178 5 7 0.000000770 0.000000046 0.000000192 6 7 0.000000908 -0.000000725 0.000000284 7 7 0.000000851 -0.000000534 0.000000297 8 7 -0.000000250 0.000000066 -0.000000062 9 7 -0.000000355 -0.000002111 -0.000001114 10 6 0.000000974 -0.000000893 0.000000248 11 6 0.000000955 -0.000000067 0.000000443 12 6 0.000000467 0.000000076 0.000000367 13 6 0.000000080 0.000000404 0.000000124 14 6 -0.000000214 0.000000650 0.000000213 15 6 -0.000000639 0.000000810 -0.000000005 16 6 -0.000000073 0.000000480 0.000000092 17 6 0.000000006 0.000000320 0.000000068 18 6 -0.000000115 -0.000000077 0.000000002 19 6 -0.000000579 -0.000001603 -0.000001197 20 6 -0.000000198 -0.000000459 -0.000000288 21 6 -0.000000007 -0.000000619 -0.000000320 22 6 0.000000126 -0.000001118 -0.000000581 23 6 -0.000000294 -0.000001319 -0.000000676 24 6 -0.000000507 -0.000001171 -0.000000649 25 6 -0.000000350 -0.000000801 -0.000000523 26 6 -0.000000016 0.000000523 0.000000236 27 6 -0.000000229 0.000000344 -0.000000010 28 6 -0.000000290 0.000000484 0.000000147 29 6 -0.000000130 0.000000907 0.000000303 30 6 0.000000080 0.000001106 0.000000485 31 6 0.000000110 0.000000907 0.000000540 32 1 0.000001089 -0.000001168 0.000000089 33 1 0.000000974 0.000000156 0.000000685 34 1 -0.000000194 -0.000000166 -0.000000108 35 1 -0.000000049 0.000000960 0.000000403 36 1 0.000000061 0.000000299 0.000000195 37 1 0.000000137 -0.000000391 -0.000000115 38 1 0.000000044 -0.000001135 -0.000000528 39 1 -0.000000674 -0.000001362 -0.000000968 40 1 -0.000000558 -0.000000626 -0.000000605 41 1 -0.000000360 0.000000039 -0.000000204 42 1 -0.000000180 0.000001030 0.000000361 43 1 0.000000180 0.000001401 0.000000741 44 1 0.000000669 0.000000479 0.000000554 45 1 0.000000554 0.000000074 0.000000381 46 1 -0.000000843 0.000000547 -0.000000234 47 1 -0.000000834 0.000001057 0.000000011 48 1 -0.000000721 0.000001013 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000618 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 0.000000050 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= -5.46D-12 DEPred=-1.19D-11 R= 4.60D-01 Trust test= 4.60D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.06701026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.405279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979603 6.699423 2 9 0 -1.992926 10.817308 2.790000 3 9 0 2.391731 9.344677 -0.041136 4 8 0 1.083768 8.428162 4.480961 5 7 0 1.110807 11.214840 5.090537 6 7 0 2.125985 10.941475 5.938216 7 7 0 2.680480 12.652135 4.565145 8 7 0 -0.489386 7.380077 6.492346 9 7 0 3.766331 4.199546 11.972101 10 6 0 3.039758 11.828171 5.583313 11 6 0 1.458900 12.232393 4.281691 12 6 0 -0.109655 10.439069 5.114311 13 6 0 -0.053138 9.196321 4.182763 14 6 0 -1.352557 8.344639 4.379810 15 6 0 -1.369920 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183654 7.277686 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981153 4.681596 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110586 6.362740 10.063662 22 6 0 0.820026 5.786844 10.912814 23 6 0 2.016294 5.273463 10.389818 24 6 0 2.265844 5.345420 9.012160 25 6 0 1.325406 5.920725 8.171869 26 6 0 0.072060 9.645870 2.730915 27 6 0 1.188590 9.284529 1.974893 28 6 0 1.303374 9.709079 0.659855 29 6 0 0.339656 10.492829 0.044277 30 6 0 -0.778885 10.860406 0.785720 31 6 0 -0.891556 10.436085 2.100027 32 1 0 3.997561 11.885228 6.083285 33 1 0 0.800365 12.633070 3.523754 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979656 4.144126 36 1 0 -2.733847 7.070070 8.960988 37 1 0 -1.020654 6.776134 10.485704 38 1 0 0.630850 5.739574 11.979782 39 1 0 3.190753 4.948345 8.607659 40 1 0 1.513867 5.969539 7.105300 41 1 0 1.961109 8.671651 2.422046 42 1 0 0.462840 10.805722 -0.986422 43 1 0 -1.565311 11.471706 0.356971 44 1 0 -0.941798 11.087774 4.836467 45 1 0 -0.251479 10.115226 6.146731 46 1 0 -0.490337 6.497005 3.635662 47 1 0 -2.265404 6.519773 3.637627 48 1 0 -1.371605 7.427549 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447148 3.883769 5.610022 2.852699 0.000000 6 N 5.939291 5.185761 6.194597 3.086511 1.350509 7 N 7.633126 5.325265 5.678069 4.516472 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385327 9 N 9.349188 12.699402 13.140768 9.010800 10.179494 10 C 7.219426 5.844002 6.182403 4.074449 2.083232 11 C 6.595970 4.017799 5.281658 3.827872 1.345665 12 C 4.088681 3.015326 5.833803 2.422631 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597441 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346594 9.525984 4.976860 5.927830 18 C 2.543211 6.359072 8.775229 4.071883 5.348032 19 C 8.188815 11.582904 12.241455 7.976195 9.179802 20 C 3.982842 7.642764 9.471579 4.748526 6.060821 21 C 4.699233 8.734560 10.828687 6.071161 7.054548 22 C 6.073792 9.959838 11.624003 6.958079 7.965338 23 C 6.764638 10.225718 11.203595 6.762863 8.012631 24 C 6.297180 9.316328 9.898085 5.606458 7.152855 25 C 4.981849 7.997023 8.961805 4.468606 6.129300 26 C 5.268033 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844184 3.617350 2.352990 4.949820 5.155649 30 C 6.931964 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918968 6.822142 4.796763 3.125431 33 H 6.776522 3.411431 5.104352 4.321784 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250556 35 H 2.845899 2.293056 6.231634 3.357381 4.114006 36 H 2.448587 7.257537 10.605829 6.040632 6.851340 37 H 4.423418 8.746443 11.360288 6.573791 7.304318 38 H 6.770047 10.822185 12.672804 7.979095 8.813093 39 H 7.122440 9.755020 9.734877 5.794665 7.480995 40 H 4.926427 7.377010 7.951965 3.621735 5.633375 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597852 5.994216 6.125086 43 H 7.374413 2.555528 4.510091 5.769582 5.443734 44 H 4.150498 2.316473 6.159692 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190212 47 H 3.463497 4.388796 6.572844 3.945898 5.962667 48 H 4.611369 3.467379 4.882061 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446452 0.000000 9 N 9.195222 11.291073 7.632472 0.000000 10 C 1.321805 1.358184 5.750368 9.976996 0.000000 11 C 2.203531 1.322417 5.676952 11.357521 2.087278 12 C 2.435020 3.603345 3.376479 10.049090 3.473956 13 C 3.297842 4.422842 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051254 5.733747 15 C 5.743677 6.945897 3.172144 10.364898 6.792778 16 C 4.718323 6.437767 1.305080 8.894081 5.991819 17 C 6.039420 8.044839 2.306741 7.760517 7.355083 18 C 5.253650 7.379264 1.378673 6.862441 6.561265 19 C 8.261983 10.414803 6.486624 1.163221 9.128240 20 C 5.644384 7.883944 2.462906 5.393101 6.870776 21 C 6.556399 8.807964 3.732661 4.832395 7.737515 22 C 7.281647 9.533436 4.877857 3.510316 8.356340 23 C 7.207992 9.424052 5.089847 2.592209 8.192324 24 C 6.386277 8.563642 4.252128 3.510803 7.374415 25 C 5.553204 7.756067 2.871233 4.833460 6.673646 26 C 4.022932 4.382452 4.426895 11.345026 4.658953 27 C 4.396830 4.502878 5.181691 11.508518 4.787237 28 C 5.482389 5.080284 6.531171 12.821390 5.634361 29 C 6.175012 5.529946 7.207922 13.914759 6.305126 30 C 5.915493 5.427849 6.690447 13.789894 6.207697 31 C 4.908428 4.873102 5.365947 12.571722 5.433821 32 H 2.101074 2.151185 6.371531 9.685109 1.081949 33 H 3.232397 2.149346 6.170083 12.300238 3.147146 34 H 3.263000 5.058678 1.906683 8.163000 4.411191 35 H 5.086797 6.131012 3.322074 10.947747 6.144430 36 H 6.909623 8.932962 3.350806 7.717450 8.208698 37 H 6.923226 9.125722 4.073561 5.635904 8.126713 38 H 8.111457 10.342211 5.835935 3.493278 9.153616 39 H 6.646598 8.714969 4.891962 3.494491 7.516746 40 H 5.143629 7.243650 2.525540 5.647320 6.242464 41 H 4.188405 4.577622 4.923457 10.698696 4.595728 42 H 7.122857 6.256761 8.280927 14.915695 7.130731 43 H 6.712459 6.093347 7.452642 14.704488 6.974839 44 H 3.262905 3.954964 4.085783 10.978681 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985961 2.990061 9.638141 6.684030 47 H 6.642925 7.932712 3.470415 10.546504 7.753033 48 H 6.086532 6.954895 4.179173 11.326851 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214616 4.789569 4.817662 3.915579 4.672506 18 C 6.681403 4.387817 4.270030 3.670743 4.346645 19 C 10.395041 8.971957 8.927802 8.919856 9.263324 20 C 7.400802 5.369039 5.282672 4.933504 5.478243 21 C 8.387330 6.411906 6.528205 6.146266 6.769018 22 C 9.269577 7.492006 7.594771 7.344561 7.885159 23 C 9.276131 7.683367 7.628820 7.543307 7.934230 24 C 8.393980 6.839700 6.597742 6.599001 6.872917 25 C 7.415421 5.641233 5.342555 5.237038 5.562480 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752904 3.588085 2.534632 3.622768 3.664271 28 C 4.416900 4.729875 3.809715 4.770088 4.655185 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637874 7.643569 33 H 1.081054 2.858609 3.601945 4.874274 5.925683 34 H 4.415405 2.666160 1.923664 2.470062 3.065412 35 H 4.905729 2.736074 2.168892 1.093359 2.154217 36 H 8.131698 5.747474 5.876953 4.951735 5.671633 37 H 8.626049 6.564974 6.820591 6.312869 7.046728 38 H 10.104602 8.352743 8.556311 8.275255 8.863516 39 H 8.647003 7.296864 6.938864 7.074686 7.214792 40 H 6.870162 5.155246 4.626970 4.613652 4.791240 41 H 4.048380 3.828854 2.726278 3.862662 3.817578 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012776 5.081097 4.701141 5.099710 5.346365 44 H 2.716851 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091926 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883060 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028507 2.502836 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452344 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224538 7.967911 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491486 7.769957 32 H 6.778160 7.957524 7.075148 8.929993 7.175066 33 H 5.731464 7.623077 7.225661 11.307636 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828993 2.741413 2.729874 4.583036 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675959 3.408625 40 H 3.784554 4.035308 2.687867 4.592396 2.152636 41 H 4.887964 7.130614 6.268947 9.752245 6.897216 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787641 8.671975 13.627038 9.876250 44 H 3.379660 5.139464 5.008725 9.885164 6.130624 45 H 2.556774 3.927359 3.540326 8.132680 4.485840 46 H 2.766980 4.796047 4.187497 8.573704 5.083854 47 H 2.690402 4.482079 4.395360 9.435927 5.582073 48 H 3.436364 5.706835 5.403154 10.241442 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036260 9.077170 9.030880 7.922159 6.712047 27 C 8.697867 9.605003 9.358670 8.136350 7.052405 28 C 10.081114 10.988209 10.717049 9.472533 8.413233 29 C 10.846586 11.853361 11.708250 10.518031 9.377292 30 C 10.332271 11.439213 11.457122 10.361456 9.131468 31 C 8.978949 10.109905 10.189646 9.146674 7.884838 32 H 7.950984 8.403057 8.135545 7.371991 6.861334 33 H 9.105892 10.073202 10.138300 9.240134 8.181456 34 H 5.102804 5.998488 5.846029 4.729619 3.535355 35 H 6.804425 8.074361 8.403163 7.546263 6.171287 36 H 2.932184 4.252800 5.275717 5.289041 4.291997 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039763 8.662339 7.388253 6.405637 42 H 11.923643 12.919309 12.745115 11.534183 10.415446 43 H 11.065153 12.224292 12.324939 11.274814 10.012107 44 H 7.095098 8.253840 8.567160 7.791021 6.554656 45 H 5.426172 6.526757 6.825632 6.107262 4.917478 46 H 6.440607 7.428212 7.307454 6.150563 4.919980 47 H 6.779514 7.936335 8.091866 7.127196 5.814820 48 H 7.831912 8.934951 8.934948 7.822158 6.539944 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626959 5.615411 6.434894 7.196434 7.206170 33 H 3.175277 3.709774 4.123671 4.110918 3.623975 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220820 37 H 8.340633 9.143671 10.514304 11.166364 10.527555 38 H 10.055493 10.628998 12.014576 12.850468 12.390210 39 H 8.144268 8.173416 9.454860 10.592524 10.577959 40 H 5.893171 6.116865 7.454678 8.467407 8.313506 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996116 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192215 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470689 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042237 4.992271 0.000000 35 H 2.835494 7.123683 4.774895 3.474305 0.000000 36 H 7.861099 8.762350 8.544070 5.215457 5.207899 37 H 9.150491 8.406344 9.278392 5.631146 6.818185 38 H 11.044659 9.158193 10.911161 7.021968 8.942640 39 H 9.440858 7.425884 9.519193 5.018958 8.084042 40 H 7.126630 6.496817 7.598632 2.751841 5.630520 41 H 3.369662 5.280046 4.272462 3.172681 4.523886 42 H 3.390750 7.977490 4.877993 6.933499 6.066760 43 H 2.136516 7.994199 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673255 3.645018 2.556159 45 H 4.109558 4.603399 3.784961 2.558643 3.023081 46 H 4.246823 7.427317 6.271342 2.645505 3.063039 47 H 4.425966 8.601981 6.839906 3.873589 2.512080 48 H 3.062084 7.887287 5.749839 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312183 0.000000 38 H 4.712168 2.456459 0.000000 39 H 6.302971 4.960223 4.307014 0.000000 40 H 4.764223 4.301340 4.959152 2.472219 0.000000 41 H 8.207645 8.803776 10.085484 7.323717 5.425339 42 H 11.096164 12.249409 13.921801 11.567055 9.485214 43 H 9.734936 11.177490 13.144208 11.543320 9.235536 44 H 6.030344 7.107062 9.061093 8.306169 6.113446 45 H 4.832718 5.528820 7.345020 6.678457 4.606736 46 H 5.806965 6.876208 8.453113 6.377266 4.041466 47 H 5.372191 6.965004 8.865018 7.545876 5.158527 48 H 6.702986 8.111894 9.923972 8.087147 5.702619 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390403 6.054175 4.766646 4.410674 47 H 4.896083 6.869826 5.981177 4.904669 4.824809 48 H 3.557384 5.128042 4.538493 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608244079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000033 0.000009 -0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1409 189. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000108 0.000000739 0.000000382 2 9 0.000000332 0.000001122 0.000000679 3 9 -0.000000479 0.000000299 -0.000000122 4 8 -0.000000160 -0.000000067 -0.000000024 5 7 0.000000744 -0.000000396 0.000000533 6 7 0.000000566 -0.000000474 0.000000025 7 7 0.000001354 -0.000000535 0.000000460 8 7 -0.000000089 0.000000062 -0.000000106 9 7 -0.000000411 -0.000002077 -0.000001177 10 6 0.000000988 -0.000000706 0.000000125 11 6 0.000000848 -0.000000218 0.000000476 12 6 0.000000577 0.000000347 0.000000380 13 6 -0.000000044 0.000000210 0.000000214 14 6 -0.000000154 0.000000687 0.000000166 15 6 -0.000000728 0.000000854 -0.000000018 16 6 -0.000000293 0.000000468 0.000000205 17 6 -0.000000059 0.000000293 0.000000171 18 6 -0.000000156 0.000000017 -0.000000197 19 6 -0.000000295 -0.000001760 -0.000000903 20 6 -0.000000178 -0.000000474 -0.000000398 21 6 -0.000000049 -0.000000658 -0.000000199 22 6 -0.000000254 -0.000000986 -0.000000471 23 6 -0.000000203 -0.000001357 -0.000000783 24 6 -0.000000424 -0.000001136 -0.000000827 25 6 -0.000000417 -0.000000683 -0.000000623 26 6 -0.000000044 0.000000536 0.000000191 27 6 -0.000000245 0.000000306 0.000000054 28 6 -0.000000276 0.000000554 -0.000000039 29 6 -0.000000142 0.000000878 0.000000354 30 6 0.000000047 0.000001090 0.000000608 31 6 0.000000116 0.000000928 0.000000394 32 1 0.000001047 -0.000001178 0.000000076 33 1 0.000000917 0.000000221 0.000000554 34 1 -0.000000154 -0.000000111 -0.000000239 35 1 -0.000000022 0.000000959 0.000000417 36 1 -0.000000010 0.000000333 0.000000129 37 1 0.000000156 -0.000000487 -0.000000111 38 1 0.000000023 -0.000001186 -0.000000488 39 1 -0.000000603 -0.000001334 -0.000000984 40 1 -0.000000500 -0.000000608 -0.000000547 41 1 -0.000000354 0.000000017 -0.000000168 42 1 -0.000000180 0.000001033 0.000000359 43 1 0.000000204 0.000001396 0.000000731 44 1 0.000000666 0.000000464 0.000000652 45 1 0.000000557 0.000000035 0.000000281 46 1 -0.000000808 0.000000537 -0.000000217 47 1 -0.000000803 0.000001063 0.000000003 48 1 -0.000000717 0.000000986 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000053 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= -1.82D-12 DEPred=-2.41D-11 R= 7.56D-02 Trust test= 7.56D-02 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.78596928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Quartic linear search produced a step of -0.46353. Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 -0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 -0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 -0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 -0.00000 0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 -0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 -0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 -0.00000 0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 -0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 -0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 -0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64925 0.00000 -0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R42 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 -0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 -0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 -0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 -0.00000 0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 -0.00000 0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 -0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 0.00000 1.96062 A9 2.01017 0.00000 -0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 -0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 -0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 0.00000 -0.00000 0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 -0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 -0.00000 -0.00000 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3.13768 D100 0.00491 -0.00000 0.00000 -0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 0.00000 -0.00000 0.00000 -3.12904 D102 0.01328 -0.00000 0.00000 -0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 -0.00000 0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 -0.00000 0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 -0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 -0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.889974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979601 6.699424 2 9 0 -1.992927 10.817313 2.790000 3 9 0 2.391723 9.344668 -0.041139 4 8 0 1.083765 8.428163 4.480961 5 7 0 1.110812 11.214837 5.090537 6 7 0 2.125983 10.941474 5.938225 7 7 0 2.680498 12.652117 4.565142 8 7 0 -0.489387 7.380083 6.492348 9 7 0 3.766338 4.199557 11.972101 10 6 0 3.039765 11.828160 5.583320 11 6 0 1.458918 12.232380 4.281684 12 6 0 -0.109654 10.439073 5.114309 13 6 0 -0.053140 9.196323 4.182762 14 6 0 -1.352561 8.344644 4.379812 15 6 0 -1.369928 7.119547 3.456022 16 6 0 -1.475389 7.895770 5.810365 17 6 0 -2.183657 7.277682 8.054404 18 6 0 -0.864065 7.030347 7.772208 19 6 0 2.981158 4.681604 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110599 6.362713 10.063658 22 6 0 0.820015 5.786820 10.912811 23 6 0 2.016297 5.273469 10.389818 24 6 0 2.265859 5.345453 9.012164 25 6 0 1.325420 5.920755 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188585 9.284525 1.974891 28 6 0 1.303369 9.709073 0.659852 29 6 0 0.339652 10.492825 0.044274 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891558 10.436087 2.100026 32 1 0 3.997564 11.885216 6.083298 33 1 0 0.800391 12.633054 3.523738 34 1 0 0.898005 7.980128 5.330227 35 1 0 -2.210837 8.979663 4.144130 36 1 0 -2.733851 7.070064 8.960986 37 1 0 -1.020679 6.776083 10.485699 38 1 0 0.630828 5.739528 11.979776 39 1 0 3.190779 4.948401 8.607665 40 1 0 1.513891 5.969590 7.105307 41 1 0 1.961103 8.671645 2.422044 42 1 0 0.462835 10.805716 -0.986425 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941793 11.087781 4.836464 45 1 0 -0.251481 10.115231 6.146730 46 1 0 -0.490345 6.497008 3.635662 47 1 0 -2.265412 6.519779 3.637631 48 1 0 -1.371615 7.427554 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447154 3.883773 5.610024 2.852695 0.000000 6 N 5.939292 5.185765 6.194611 3.086514 1.350509 7 N 7.633133 5.325273 5.678066 4.516462 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385323 9 N 9.349188 12.699402 13.140764 9.010799 10.179484 10 C 7.219429 5.844008 6.182414 4.074446 2.083232 11 C 6.595981 4.017806 5.281648 3.827861 1.345665 12 C 4.088689 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715530 3.808568 5.597439 2.963711 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346599 9.525983 4.976861 5.927835 18 C 2.543211 6.359075 8.775228 4.071884 5.348033 19 C 8.188816 11.582904 12.241452 7.976193 9.179793 20 C 3.982842 7.642766 9.471577 4.748526 6.060819 21 C 4.699232 8.734570 10.828694 6.071170 7.054565 22 C 6.073791 9.959847 11.624008 6.958085 7.965350 23 C 6.764638 10.225718 11.203592 6.762862 8.012624 24 C 6.297181 9.316321 9.898074 5.606448 7.152829 25 C 4.981851 7.997016 8.961794 4.468594 6.129274 26 C 5.268036 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683522 29 C 7.844186 3.617350 2.352990 4.949820 5.155653 30 C 6.931967 2.343692 3.610253 4.800010 4.714663 31 C 5.611592 1.354404 4.068872 3.688158 3.682267 32 H 8.007342 6.918975 6.822159 4.796762 3.125431 33 H 6.776537 3.411438 5.104329 4.321769 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250551 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257542 10.605828 6.040633 6.851347 37 H 4.423417 8.746462 11.360301 6.573807 7.304353 38 H 6.770046 10.822198 12.672813 7.979107 8.813116 39 H 7.122441 9.755007 9.734858 5.794647 7.480954 40 H 4.926430 7.376995 7.951945 3.621710 5.633329 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125090 43 H 7.374417 2.555528 4.510091 5.769582 5.443738 44 H 4.150511 2.316473 6.159691 3.361969 2.072170 45 H 3.497459 3.846191 6.772741 2.721004 2.044632 46 H 4.208449 4.651659 5.471229 2.630915 5.190210 47 H 3.463490 4.388795 6.572842 3.945899 5.962667 48 H 4.611365 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453170 6.446444 0.000000 9 N 9.195209 11.291053 7.632472 0.000000 10 C 1.321805 1.358184 5.750360 9.976975 0.000000 11 C 2.203530 1.322417 5.676946 11.357507 2.087278 12 C 2.435019 3.603345 3.376479 10.049089 3.473956 13 C 3.297845 4.422839 2.970391 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945893 3.172146 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039419 8.044844 2.306741 7.760518 7.355083 18 C 5.253645 7.379261 1.378673 6.862442 6.561259 19 C 8.261970 10.414784 6.486625 1.163221 9.128220 20 C 5.644377 7.883936 2.462906 5.393102 6.870766 21 C 6.556413 8.807980 3.732664 4.832395 7.737528 22 C 7.281656 9.533446 4.877859 3.510316 8.356348 23 C 7.207981 9.424037 5.089848 2.592209 8.192307 24 C 6.386244 8.563602 4.252126 3.510803 7.374375 25 C 5.553171 7.756029 2.871231 4.833460 6.673607 26 C 4.022940 4.382451 4.426895 11.345025 4.658959 27 C 4.396841 4.502875 5.181690 11.508515 4.787244 28 C 5.482402 5.080284 6.531170 12.821387 5.634371 29 C 6.175024 5.529950 7.207921 13.914757 6.305137 30 C 5.915502 5.427855 6.690447 13.789892 6.207707 31 C 4.908436 4.873107 5.365947 12.571721 5.433829 32 H 2.101074 2.151185 6.371521 9.685083 1.081949 33 H 3.232397 2.149346 6.170080 12.300226 3.147146 34 H 3.262998 5.058667 1.906682 8.162999 4.411184 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909623 8.932969 3.350806 7.717453 8.208699 37 H 6.923257 9.125759 4.073566 5.635903 8.126746 38 H 8.111477 10.342235 5.835938 3.493278 9.153637 39 H 6.646549 8.714908 4.891959 3.494491 7.516685 40 H 5.143575 7.243589 2.525536 5.647320 6.242402 41 H 4.188417 4.577614 4.923455 10.698693 4.595733 42 H 7.122870 6.256766 8.280926 14.915692 7.130744 43 H 6.712468 6.093356 7.452642 14.704487 6.974850 44 H 3.262903 3.954967 4.085786 10.978681 4.118102 45 H 2.525566 4.187327 2.767144 9.223504 3.752846 46 H 5.648030 6.985954 2.990063 9.638146 6.684028 47 H 6.642926 7.932709 3.470417 10.546508 7.753032 48 H 6.086536 6.954893 4.179175 11.326854 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901284 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214624 4.789577 4.817665 3.915578 4.672503 18 C 6.681403 4.387821 4.270031 3.670743 4.346644 19 C 10.395028 8.971956 8.927801 8.919857 9.263327 20 C 7.400799 5.369042 5.282673 4.933504 5.478243 21 C 8.387348 6.411924 6.528214 6.146269 6.769015 22 C 9.269589 7.492020 7.594778 7.344564 7.885158 23 C 9.276121 7.683367 7.628820 7.543308 7.934233 24 C 8.393948 6.839686 6.597733 6.599000 6.872924 25 C 7.415390 5.641218 5.342544 5.237036 5.562487 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752896 3.588085 2.534632 3.622768 3.664269 28 C 4.416893 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093298 30 C 4.371711 4.400237 3.851725 4.424440 4.633991 31 C 3.675736 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601937 4.874272 5.925676 34 H 4.415395 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131709 5.747483 5.876956 4.951734 5.671628 37 H 8.626088 6.565005 6.820609 6.312875 7.046723 38 H 10.104627 8.352765 8.556323 8.275259 8.863513 39 H 8.646954 7.296840 6.938848 7.074683 7.214801 40 H 6.870110 5.155216 4.626949 4.613648 4.791252 41 H 4.048368 3.828854 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012781 5.081097 4.701141 5.099711 5.346363 44 H 2.716855 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091918 4.227434 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290126 6.762854 27 C 4.871987 7.236015 6.550082 10.519082 7.365225 28 C 6.126773 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992575 8.553282 12.906812 9.546380 30 C 5.875479 8.224541 7.967913 12.730615 9.097341 31 C 4.534389 6.862919 6.616151 11.491486 7.769958 32 H 6.778155 7.957520 7.075140 8.929968 7.175053 33 H 5.731466 7.623089 7.225665 11.307626 8.093144 34 H 2.422941 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828997 2.741408 2.729875 4.583036 2.163414 38 H 6.866379 5.069101 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035313 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752242 6.897214 42 H 7.643353 10.059201 9.629523 13.923766 10.616396 43 H 6.521881 8.787644 8.671977 13.627038 9.876251 44 H 3.379666 5.139476 5.008732 9.885165 6.130630 45 H 2.556775 3.927367 3.540331 8.132682 4.485844 46 H 2.766980 4.796044 4.187497 8.573708 5.083854 47 H 2.690401 4.482073 4.395359 9.435930 5.582073 48 H 3.436364 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036269 9.077177 9.030879 7.922150 6.712037 27 C 8.697875 9.605009 9.358669 8.136340 7.052394 28 C 10.081121 10.988215 10.717047 9.472523 8.413222 29 C 10.846594 11.853367 11.708249 10.518021 9.377283 30 C 10.332280 11.439220 11.457122 10.361448 9.131459 31 C 8.978959 10.109912 10.189646 9.146665 7.884830 32 H 7.950994 8.403062 8.135523 7.371944 6.861290 33 H 9.105912 10.073217 10.138293 9.240106 8.181429 34 H 5.102812 5.998494 5.846028 4.729609 3.535344 35 H 6.804428 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275720 5.289046 4.292003 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247265 9.039769 8.662336 7.388242 6.405625 42 H 11.923651 12.919315 12.745113 11.534174 10.415437 43 H 11.065162 12.224300 12.324939 11.274806 10.012099 44 H 7.095118 8.253856 8.567162 7.791010 6.554645 45 H 5.426193 6.526773 6.825634 6.107250 4.917464 46 H 6.440604 7.428210 7.307457 6.150571 4.919988 47 H 6.779507 7.936329 8.091869 7.127206 5.814830 48 H 7.831910 8.934951 8.934951 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626967 5.615423 6.434909 7.196449 7.206183 33 H 3.175266 3.709754 4.123651 4.110904 3.623969 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340650 9.143686 10.514319 11.166379 10.527572 38 H 10.055505 10.629009 12.014586 12.850479 12.390222 39 H 8.144252 8.173398 9.454842 10.592508 10.577944 40 H 5.893152 6.116844 7.454659 8.467389 8.313489 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438187 46 H 3.324184 3.653384 4.731830 5.436314 5.219643 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470699 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042231 4.992259 0.000000 35 H 2.835495 7.123683 4.774898 3.474304 0.000000 36 H 7.861102 8.762347 8.544085 5.215458 5.207899 37 H 9.150509 8.406375 9.278433 5.631160 6.818192 38 H 11.044672 9.158212 10.911188 7.021978 8.942644 39 H 9.440843 7.425815 9.519147 5.018943 8.084038 40 H 7.126613 6.496751 7.598584 2.751816 5.630515 41 H 3.369662 5.280056 4.272440 3.172680 4.523885 42 H 3.390750 7.977507 4.877979 6.933499 6.066761 43 H 2.136516 7.994212 4.119915 6.556854 4.579255 44 H 2.813418 5.156331 2.673262 3.645019 2.556161 45 H 4.109557 4.603396 3.784964 2.558643 3.023078 46 H 4.246821 7.427317 6.271331 2.645508 3.063039 47 H 4.425965 8.601980 6.839902 3.873590 2.512080 48 H 3.062082 7.887292 5.749830 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312171 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302978 4.960223 4.307014 0.000000 40 H 4.764231 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803790 10.085494 7.323698 5.425316 42 H 11.096165 12.249424 13.921812 11.567038 9.485197 43 H 9.734939 11.177508 13.144221 11.543305 9.235520 44 H 6.030357 7.107096 9.061117 8.306148 6.113421 45 H 4.832726 5.528854 7.345044 6.678434 4.606707 46 H 5.806960 6.876202 8.453109 6.377278 4.041481 47 H 5.372184 6.964990 8.865009 7.545892 5.158547 48 H 6.702982 8.111891 9.923970 8.087154 5.702628 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904672 4.824808 48 H 3.557383 5.128040 4.538491 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609238465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3110 758. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000027 0.000000749 0.000000345 2 9 0.000000314 0.000001120 0.000000688 3 9 -0.000000488 0.000000315 -0.000000128 4 8 -0.000000141 -0.000000058 -0.000000117 5 7 0.000000677 -0.000000128 0.000000296 6 7 0.000000837 -0.000000644 0.000000239 7 7 0.000001023 -0.000000592 0.000000414 8 7 -0.000000165 0.000000034 -0.000000057 9 7 -0.000000446 -0.000002056 -0.000001201 10 6 0.000000990 -0.000000750 0.000000142 11 6 0.000001007 -0.000000074 0.000000436 12 6 0.000000482 0.000000151 0.000000364 13 6 0.000000024 0.000000314 0.000000159 14 6 -0.000000182 0.000000670 0.000000189 15 6 -0.000000676 0.000000828 -0.000000010 16 6 -0.000000203 0.000000496 0.000000101 17 6 0.000000010 0.000000312 0.000000115 18 6 -0.000000147 -0.000000053 -0.000000025 19 6 -0.000000127 -0.000001873 -0.000000774 20 6 -0.000000188 -0.000000466 -0.000000318 21 6 -0.000000041 -0.000000621 -0.000000373 22 6 -0.000000234 -0.000000965 -0.000000472 23 6 -0.000000371 -0.000001267 -0.000000825 24 6 -0.000000449 -0.000001144 -0.000000947 25 6 -0.000000463 -0.000000699 -0.000000557 26 6 -0.000000026 0.000000527 0.000000219 27 6 -0.000000223 0.000000326 0.000000000 28 6 -0.000000287 0.000000514 0.000000070 29 6 -0.000000128 0.000000890 0.000000329 30 6 0.000000074 0.000001098 0.000000523 31 6 0.000000103 0.000000923 0.000000478 32 1 0.000001046 -0.000001181 0.000000076 33 1 0.000000943 0.000000176 0.000000636 34 1 -0.000000181 -0.000000141 -0.000000162 35 1 -0.000000039 0.000000965 0.000000412 36 1 0.000000042 0.000000323 0.000000150 37 1 0.000000171 -0.000000437 -0.000000107 38 1 0.000000062 -0.000001166 -0.000000467 39 1 -0.000000604 -0.000001381 -0.000000961 40 1 -0.000000525 -0.000000633 -0.000000569 41 1 -0.000000357 0.000000031 -0.000000187 42 1 -0.000000181 0.000001031 0.000000363 43 1 0.000000189 0.000001399 0.000000737 44 1 0.000000667 0.000000486 0.000000593 45 1 0.000000553 0.000000043 0.000000357 46 1 -0.000000828 0.000000542 -0.000000227 47 1 -0.000000822 0.000001061 0.000000011 48 1 -0.000000720 0.000001004 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000030 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= -6.82D-12 DEPred=-1.89D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-9.71951693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 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0.00000 2.11963 A78 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13220 0.00000 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0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000011 0.000004 NO Predicted change in Energy=-2.422578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979605 6.699424 2 9 0 -1.992927 10.817309 2.789999 3 9 0 2.391728 9.344674 -0.041137 4 8 0 1.083767 8.428163 4.480961 5 7 0 1.110808 11.214839 5.090538 6 7 0 2.125982 10.941476 5.938222 7 7 0 2.680487 12.652127 4.565145 8 7 0 -0.489386 7.380079 6.492346 9 7 0 3.766334 4.199548 11.972100 10 6 0 3.039759 11.828168 5.583319 11 6 0 1.458908 12.232387 4.281688 12 6 0 -0.109656 10.439071 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352559 8.344641 4.379810 15 6 0 -1.369923 7.119543 3.456021 16 6 0 -1.475387 7.895768 5.810363 17 6 0 -2.183654 7.277687 8.054405 18 6 0 -0.864063 7.030348 7.772207 19 6 0 2.981155 4.681598 11.262026 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110590 6.362731 10.063660 22 6 0 0.820023 5.786836 10.912813 23 6 0 2.016296 5.273464 10.389817 24 6 0 2.265849 5.345430 9.012161 25 6 0 1.325411 5.920735 8.171870 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188588 9.284527 1.974892 28 6 0 1.303372 9.709077 0.659853 29 6 0 0.339654 10.492827 0.044276 30 6 0 -0.778886 10.860406 0.785719 31 6 0 -0.891557 10.436085 2.100026 32 1 0 3.997559 11.885225 6.083295 33 1 0 0.800378 12.633062 3.523746 34 1 0 0.898006 7.980127 5.330227 35 1 0 -2.210836 8.979658 4.144127 36 1 0 -2.733847 7.070072 8.960988 37 1 0 -1.020661 6.776117 10.485703 38 1 0 0.630843 5.739558 11.979780 39 1 0 3.190762 4.948363 8.607659 40 1 0 1.513875 5.969556 7.105301 41 1 0 1.961107 8.671649 2.422046 42 1 0 0.462838 10.805719 -0.986424 43 1 0 -1.565312 11.471705 0.356969 44 1 0 -0.941797 11.087777 4.836465 45 1 0 -0.251482 10.115228 6.146730 46 1 0 -0.490340 6.497006 3.635662 47 1 0 -2.265406 6.519774 3.637629 48 1 0 -1.371608 7.427550 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447148 3.883771 5.610023 2.852697 0.000000 6 N 5.939288 5.185763 6.194605 3.086513 1.350509 7 N 7.633126 5.325270 5.678069 4.516467 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385325 9 N 9.349188 12.699403 13.140766 9.010800 10.179491 10 C 7.219424 5.844006 6.182410 4.074448 2.083232 11 C 6.595972 4.017804 5.281653 3.827866 1.345665 12 C 4.088682 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808568 5.597440 2.963711 5.059360 16 C 1.737195 4.233893 7.161981 2.932580 4.268816 17 C 1.714619 6.346595 9.525984 4.976860 5.927829 18 C 2.543211 6.359073 8.775228 4.071883 5.348031 19 C 8.188816 11.582905 12.241454 7.976194 9.179799 20 C 3.982842 7.642765 9.471578 4.748526 6.060820 21 C 4.699233 8.734564 10.828689 6.071164 7.054553 22 C 6.073791 9.959842 11.624005 6.958081 7.965341 23 C 6.764638 10.225719 11.203593 6.762863 8.012628 24 C 6.297180 9.316326 9.898080 5.606454 7.152846 25 C 4.981850 7.997021 8.961801 4.468601 6.129291 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931965 2.343692 3.610253 4.800010 4.714661 31 C 5.611589 1.354404 4.068872 3.688158 3.682266 32 H 8.007338 6.918972 6.822152 4.796763 3.125431 33 H 6.776527 3.411436 5.104339 4.321776 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250554 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851340 37 H 4.423418 8.746450 11.360292 6.573796 7.304329 38 H 6.770047 10.822190 12.672806 7.979099 8.813100 39 H 7.122440 9.755016 9.734869 5.794659 7.480981 40 H 4.926428 7.377005 7.951958 3.621727 5.633359 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994216 6.125088 43 H 7.374414 2.555528 4.510091 5.769582 5.443736 44 H 4.150501 2.316473 6.159691 3.361969 2.072169 45 H 3.497452 3.846192 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471232 2.630914 5.190211 47 H 3.463497 4.388796 6.572844 3.945899 5.962667 48 H 4.611368 3.467378 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446448 0.000000 9 N 9.195218 11.291065 7.632473 0.000000 10 C 1.321805 1.358184 5.750364 9.976987 0.000000 11 C 2.203530 1.322417 5.676949 11.357516 2.087278 12 C 2.435019 3.603345 3.376480 10.049092 3.473956 13 C 3.297844 4.422841 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743679 6.945896 3.172144 10.364898 6.792778 16 C 4.718320 6.437765 1.305080 8.894081 5.991817 17 C 6.039416 8.044838 2.306741 7.760518 7.355079 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261978 10.414795 6.486625 1.163221 9.128232 20 C 5.644380 7.883939 2.462905 5.393102 6.870770 21 C 6.556401 8.807967 3.732662 4.832395 7.737516 22 C 7.281647 9.533438 4.877858 3.510317 8.356340 23 C 7.207987 9.424045 5.089847 2.592210 8.192316 24 C 6.386265 8.563626 4.252127 3.510804 7.374400 25 C 5.553192 7.756052 2.871232 4.833460 6.673631 26 C 4.022937 4.382452 4.426895 11.345026 4.658958 27 C 4.396837 4.502877 5.181691 11.508517 4.787242 28 C 5.482397 5.080285 6.531171 12.821389 5.634368 29 C 6.175019 5.529949 7.207921 13.914758 6.305133 30 C 5.915498 5.427853 6.690447 13.789894 6.207703 31 C 4.908433 4.873105 5.365948 12.571722 5.433826 32 H 2.101074 2.151185 6.371526 9.685098 1.081949 33 H 3.232397 2.149346 6.170082 12.300234 3.147146 34 H 3.263000 5.058673 1.906683 8.163000 4.411188 35 H 5.086796 6.131014 3.322074 10.947747 6.144431 36 H 6.909618 8.932961 3.350806 7.717452 8.208694 37 H 6.923233 9.125733 4.073563 5.635904 8.126721 38 H 8.111461 10.342217 5.835936 3.493279 9.153620 39 H 6.646582 8.714946 4.891961 3.494491 7.516725 40 H 5.143611 7.243627 2.525538 5.647321 6.242442 41 H 4.188412 4.577618 4.923456 10.698695 4.595732 42 H 7.122865 6.256765 8.280927 14.915694 7.130739 43 H 6.712464 6.093353 7.452642 14.704489 6.974846 44 H 3.262904 3.954965 4.085785 10.978683 4.118101 45 H 2.525568 4.187327 2.767145 9.223505 3.752847 46 H 5.648029 6.985958 2.990061 9.638142 6.684030 47 H 6.642926 7.932711 3.470415 10.546504 7.753033 48 H 6.086535 6.954895 4.179173 11.326851 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798806 2.543803 1.566103 0.000000 15 C 5.901286 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214618 4.789570 4.817662 3.915579 4.672505 18 C 6.681402 4.387818 4.270030 3.670743 4.346645 19 C 10.395036 8.971958 8.927802 8.919857 9.263324 20 C 7.400800 5.369041 5.282672 4.933504 5.478242 21 C 8.387335 6.411913 6.528208 6.146267 6.769017 22 C 9.269580 7.492011 7.594773 7.344562 7.885158 23 C 9.276127 7.683368 7.628821 7.543307 7.934231 24 C 8.393968 6.839696 6.597739 6.599001 6.872918 25 C 7.415409 5.641228 5.342551 5.237037 5.562482 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752900 3.588085 2.534632 3.622768 3.664271 28 C 4.416896 4.729875 3.809715 4.770088 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633993 31 C 3.675736 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601941 4.874273 5.925680 34 H 4.415400 2.666160 1.923664 2.470061 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131700 5.747476 5.876953 4.951735 5.671632 37 H 8.626062 6.564985 6.820597 6.312871 7.046727 38 H 10.104610 8.352751 8.556315 8.275257 8.863515 39 H 8.646985 7.296857 6.938859 7.074685 7.214793 40 H 6.870143 5.155237 4.626963 4.613650 4.791243 41 H 4.048373 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012779 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177360 2.733012 4.179110 46 H 6.091922 4.227434 2.788686 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883058 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865288 6.247887 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744971 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862917 6.616150 11.491487 7.769957 32 H 6.778157 7.957517 7.075142 8.929982 7.175058 33 H 5.731465 7.623081 7.225662 11.307633 8.093144 34 H 2.422941 4.172673 3.157569 7.099722 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607635 2.940757 37 H 4.828995 2.741411 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784553 4.035310 2.687868 4.592397 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521880 8.787642 8.671976 13.627039 9.876251 44 H 3.379663 5.139468 5.008728 9.885167 6.130627 45 H 2.556774 3.927360 3.540328 8.132683 4.485842 46 H 2.766980 4.796047 4.187497 8.573704 5.083853 47 H 2.690402 4.482078 4.395360 9.435928 5.582073 48 H 3.436365 5.706834 5.403154 10.241443 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036263 9.077172 9.030880 7.922156 6.712043 27 C 8.697870 9.605005 9.358670 8.136346 7.052401 28 C 10.081116 10.988211 10.717048 9.472529 8.413229 29 C 10.846589 11.853363 11.708250 10.518027 9.377289 30 C 10.332274 11.439215 11.457122 10.361453 9.131464 31 C 8.978953 10.109908 10.189647 9.146671 7.884835 32 H 7.950983 8.403054 8.135534 7.371973 6.861317 33 H 9.105899 10.073207 10.138297 9.240123 8.181446 34 H 5.102806 5.998489 5.846029 4.729615 3.535351 35 H 6.804426 8.074362 8.403163 7.546262 6.171285 36 H 2.932183 4.252800 5.275719 5.289043 4.292000 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159793 3.411062 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039765 8.662337 7.388248 6.405632 42 H 11.923645 12.919311 12.745114 11.534179 10.415443 43 H 11.065156 12.224295 12.324940 11.274812 10.012104 44 H 7.095106 8.253847 8.567162 7.791019 6.554654 45 H 5.426180 6.526764 6.825634 6.107260 4.917475 46 H 6.440605 7.428210 7.307454 6.150564 4.919982 47 H 6.779512 7.936332 8.091867 7.127198 5.814822 48 H 7.831911 8.934951 8.934949 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434904 7.196444 7.206178 33 H 3.175271 3.709763 4.123660 4.110910 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340639 9.143676 10.514309 11.166369 10.527562 38 H 10.055498 10.629002 12.014579 12.850472 12.390215 39 H 8.144263 8.173410 9.454853 10.592518 10.577953 40 H 5.893164 6.116858 7.454671 8.467400 8.313500 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007286 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042235 4.992265 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861099 8.762343 8.544075 5.215457 5.207899 37 H 9.150498 8.406349 9.278407 5.631151 6.818188 38 H 11.044664 9.158195 10.911171 7.021972 8.942642 39 H 9.440853 7.425860 9.519176 5.018953 8.084041 40 H 7.126624 6.496794 7.598614 2.751832 5.630518 41 H 3.369662 5.280053 4.272450 3.172681 4.523886 42 H 3.390750 7.977500 4.877985 6.933499 6.066761 43 H 2.136516 7.994207 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556160 45 H 4.109557 4.603397 3.784963 2.558644 3.023079 46 H 4.246822 7.427318 6.271337 2.645506 3.063039 47 H 4.425966 8.601981 6.839904 3.873589 2.512080 48 H 3.062083 7.887290 5.749834 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312178 0.000000 38 H 4.712166 2.456459 0.000000 39 H 6.302974 4.960223 4.307014 0.000000 40 H 4.764226 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803780 10.085487 7.323710 5.425330 42 H 11.096164 12.249414 13.921805 11.567049 9.485208 43 H 9.734937 11.177497 13.144213 11.543315 9.235530 44 H 6.030347 7.107075 9.061103 8.306164 6.113438 45 H 4.832718 5.528832 7.345029 6.678451 4.606728 46 H 5.806964 6.876205 8.453111 6.377268 4.041469 47 H 5.372190 6.965000 8.865015 7.545880 5.158532 48 H 6.702985 8.111893 9.923971 8.087148 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566480 7.202008 6.089951 1.771774 0.000000 46 H 3.494500 6.390402 6.054175 4.766647 4.410674 47 H 4.896082 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608527770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000008 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2997 935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 1733. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000017 0.000000758 0.000000345 2 9 0.000000338 0.000001117 0.000000673 3 9 -0.000000472 0.000000301 -0.000000136 4 8 -0.000000171 -0.000000048 -0.000000086 5 7 0.000000825 -0.000000169 0.000000401 6 7 0.000000667 -0.000000564 0.000000110 7 7 0.000001126 -0.000000471 0.000000301 8 7 -0.000000161 0.000000061 -0.000000050 9 7 -0.000000376 -0.000002098 -0.000001140 10 6 0.000000970 -0.000000876 0.000000262 11 6 0.000000825 -0.000000215 0.000000463 12 6 0.000000561 0.000000255 0.000000370 13 6 0.000000022 0.000000301 0.000000187 14 6 -0.000000190 0.000000647 0.000000175 15 6 -0.000000696 0.000000845 -0.000000013 16 6 -0.000000206 0.000000480 0.000000173 17 6 -0.000000017 0.000000310 0.000000123 18 6 -0.000000100 -0.000000024 -0.000000163 19 6 -0.000000496 -0.000001642 -0.000001101 20 6 -0.000000191 -0.000000461 -0.000000377 21 6 0.000000001 -0.000000666 -0.000000243 22 6 -0.000000027 -0.000001080 -0.000000525 23 6 -0.000000261 -0.000001326 -0.000000763 24 6 -0.000000460 -0.000001153 -0.000000673 25 6 -0.000000381 -0.000000735 -0.000000545 26 6 -0.000000024 0.000000525 0.000000204 27 6 -0.000000247 0.000000320 0.000000040 28 6 -0.000000286 0.000000530 0.000000034 29 6 -0.000000135 0.000000888 0.000000329 30 6 0.000000050 0.000001098 0.000000576 31 6 0.000000104 0.000000922 0.000000450 32 1 0.000001093 -0.000001165 0.000000090 33 1 0.000000965 0.000000192 0.000000621 34 1 -0.000000168 -0.000000133 -0.000000190 35 1 -0.000000030 0.000000961 0.000000415 36 1 -0.000000001 0.000000315 0.000000167 37 1 0.000000131 -0.000000456 -0.000000105 38 1 0.000000031 -0.000001175 -0.000000523 39 1 -0.000000641 -0.000001328 -0.000000967 40 1 -0.000000514 -0.000000608 -0.000000571 41 1 -0.000000360 0.000000026 -0.000000181 42 1 -0.000000180 0.000001032 0.000000356 43 1 0.000000197 0.000001398 0.000000733 44 1 0.000000665 0.000000462 0.000000626 45 1 0.000000556 0.000000059 0.000000308 46 1 -0.000000820 0.000000541 -0.000000223 47 1 -0.000000815 0.000001058 0.000000005 48 1 -0.000000719 0.000000995 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000031 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 1.55D-11 DEPred=-2.42D-12 R=-6.38D+00 Trust test=-6.38D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.96231740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.824239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979603 6.699426 2 9 0 -1.992927 10.817315 2.790000 3 9 0 2.391719 9.344662 -0.041142 4 8 0 1.083764 8.428164 4.480961 5 7 0 1.110815 11.214836 5.090537 6 7 0 2.125981 10.941475 5.938232 7 7 0 2.680510 12.652106 4.565139 8 7 0 -0.489388 7.380086 6.492349 9 7 0 3.766341 4.199560 11.972101 10 6 0 3.039768 11.828155 5.583325 11 6 0 1.458929 12.232372 4.281678 12 6 0 -0.109653 10.439076 5.114308 13 6 0 -0.053142 9.196324 4.182762 14 6 0 -1.352562 8.344647 4.379814 15 6 0 -1.369932 7.119549 3.456024 16 6 0 -1.475390 7.895773 5.810367 17 6 0 -2.183657 7.277683 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981160 4.681607 11.262026 20 6 0 0.123593 6.433524 8.681911 21 6 0 -0.110607 6.362696 10.063657 22 6 0 0.820007 5.786803 10.912809 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265869 5.345473 9.012167 25 6 0 1.325429 5.920775 8.171876 26 6 0 0.072055 9.645870 2.730913 27 6 0 1.188582 9.284523 1.974889 28 6 0 1.303365 9.709069 0.659850 29 6 0 0.339649 10.492823 0.044273 30 6 0 -0.778889 10.860405 0.785718 31 6 0 -0.891559 10.436087 2.100026 32 1 0 3.997565 11.885211 6.083308 33 1 0 0.800408 12.633043 3.523726 34 1 0 0.898003 7.980130 5.330227 35 1 0 -2.210838 8.979666 4.144132 36 1 0 -2.733852 7.070066 8.960987 37 1 0 -1.020695 6.776049 10.485697 38 1 0 0.630813 5.739496 11.979772 39 1 0 3.190796 4.948436 8.607668 40 1 0 1.513906 5.969623 7.105311 41 1 0 1.961099 8.671643 2.422043 42 1 0 0.462832 10.805713 -0.986427 43 1 0 -1.565314 11.471707 0.356969 44 1 0 -0.941791 11.087785 4.836462 45 1 0 -0.251481 10.115234 6.146729 46 1 0 -0.490349 6.497010 3.635663 47 1 0 -2.265415 6.519782 3.637635 48 1 0 -1.371620 7.427556 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447156 3.883775 5.610026 2.852692 0.000000 6 N 5.939289 5.185768 6.194622 3.086517 1.350509 7 N 7.633135 5.325278 5.678064 4.516455 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385321 9 N 9.349189 12.699403 13.140763 9.010799 10.179481 10 C 7.219427 5.844012 6.182421 4.074444 2.083232 11 C 6.595984 4.017810 5.281641 3.827853 1.345665 12 C 4.088691 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439855 3.848551 15 C 3.715528 3.808567 5.597438 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346600 9.525983 4.976862 5.927836 18 C 2.543212 6.359076 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241452 7.976193 9.179791 20 C 3.982842 7.642768 9.471577 4.748526 6.060818 21 C 4.699232 8.734578 10.828698 6.071176 7.054577 22 C 6.073791 9.959853 11.624013 6.958091 7.965360 23 C 6.764639 10.225720 11.203591 6.762863 8.012622 24 C 6.297182 9.316317 9.898068 5.606441 7.152814 25 C 4.981852 7.997011 8.961788 4.468586 6.129258 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683524 29 C 7.844187 3.617350 2.352990 4.949820 5.155655 30 C 6.931968 2.343692 3.610253 4.800010 4.714666 31 C 5.611593 1.354404 4.068872 3.688158 3.682270 32 H 8.007339 6.918979 6.822171 4.796762 3.125431 33 H 6.776544 3.411443 5.104312 4.321758 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250548 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257543 10.605828 6.040634 6.851348 37 H 4.423416 8.746475 11.360311 6.573818 7.304376 38 H 6.770045 10.822207 12.672821 7.979115 8.813133 39 H 7.122443 9.754998 9.734847 5.794636 7.480929 40 H 4.926432 7.376985 7.951933 3.621694 5.633299 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994215 6.125092 43 H 7.374418 2.555528 4.510091 5.769582 5.443741 44 H 4.150515 2.316474 6.159691 3.361969 2.072170 45 H 3.497460 3.846190 6.772741 2.721005 2.044631 46 H 4.208448 4.651658 5.471227 2.630916 5.190209 47 H 3.463488 4.388796 6.572841 3.945899 5.962667 48 H 4.611363 3.467376 4.882059 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446440 0.000000 9 N 9.195203 11.291043 7.632473 0.000000 10 C 1.321805 1.358184 5.750355 9.976965 0.000000 11 C 2.203530 1.322417 5.676943 11.357501 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297848 4.422837 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477550 10.051255 5.733745 15 C 5.743681 6.945891 3.172146 10.364902 6.792778 16 C 4.718317 6.437763 1.305080 8.894082 5.991813 17 C 6.039416 8.044844 2.306741 7.760519 7.355080 18 C 5.253642 7.379259 1.378673 6.862442 6.561255 19 C 8.261965 10.414775 6.486625 1.163221 9.128211 20 C 5.644373 7.883932 2.462906 5.393102 6.870760 21 C 6.556422 8.807991 3.732666 4.832395 7.737537 22 C 7.281663 9.533455 4.877861 3.510317 8.356355 23 C 7.207976 9.424029 5.089848 2.592209 8.192298 24 C 6.386225 8.563578 4.252125 3.510804 7.374350 25 C 5.553150 7.756005 2.871229 4.833460 6.673582 26 C 4.022947 4.382451 4.426895 11.345025 4.658964 27 C 4.396850 4.502872 5.181690 11.508515 4.787250 28 C 5.482411 5.080283 6.531170 12.821387 5.634379 29 C 6.175033 5.529952 7.207921 13.914757 6.305145 30 C 5.915509 5.427859 6.690447 13.789893 6.207714 31 C 4.908441 4.873110 5.365948 12.571721 5.433835 32 H 2.101074 2.151185 6.371516 9.685070 1.081949 33 H 3.232397 2.149346 6.170078 12.300221 3.147146 34 H 3.262998 5.058660 1.906682 8.162999 4.411180 35 H 5.086795 6.131015 3.322074 10.947747 6.144431 36 H 6.909619 8.932970 3.350806 7.717455 8.208696 37 H 6.923278 9.125785 4.073570 5.635903 8.126769 38 H 8.111493 10.342254 5.835940 3.493278 9.153653 39 H 6.646520 8.714870 4.891957 3.494492 7.516648 40 H 5.143541 7.243550 2.525532 5.647320 6.242363 41 H 4.188425 4.577609 4.923454 10.698693 4.595738 42 H 7.122878 6.256768 8.280926 14.915692 7.130752 43 H 6.712474 6.093362 7.452642 14.704488 6.974857 44 H 3.262902 3.954969 4.085788 10.978683 4.118102 45 H 2.525563 4.187328 2.767145 9.223506 3.752844 46 H 5.648033 6.985948 2.990064 9.638147 6.684027 47 H 6.642927 7.932707 3.470417 10.546508 7.753032 48 H 6.086540 6.954891 4.179175 11.326856 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393188 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901280 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214627 4.789579 4.817665 3.915578 4.672501 18 C 6.681403 4.387823 4.270032 3.670743 4.346644 19 C 10.395023 8.971957 8.927802 8.919858 9.263328 20 C 7.400797 5.369044 5.282673 4.933504 5.478243 21 C 8.387361 6.411937 6.528221 6.146272 6.769013 22 C 9.269599 7.492031 7.594784 7.344566 7.885156 23 C 9.276117 7.683369 7.628821 7.543308 7.934234 24 C 8.393929 6.839678 6.597728 6.598999 6.872926 25 C 7.415371 5.641208 5.342538 5.237034 5.562490 26 C 3.319380 2.518484 1.525002 2.538029 2.997900 27 C 3.752889 3.588085 2.534632 3.622767 3.664268 28 C 4.416887 4.729876 3.809715 4.770087 4.655182 29 C 4.715339 5.090188 4.354571 5.125929 5.093298 30 C 4.371711 4.400237 3.851725 4.424440 4.633991 31 C 3.675736 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460886 5.220192 6.637872 7.643571 33 H 1.081054 2.858610 3.601931 4.874270 5.925670 34 H 4.415388 2.666159 1.923663 2.470061 3.065415 35 H 4.905731 2.736073 2.168891 1.093359 2.154218 36 H 8.131712 5.747485 5.876956 4.951734 5.671627 37 H 8.626114 6.565027 6.820621 6.312879 7.046720 38 H 10.104646 8.352780 8.556332 8.275262 8.863510 39 H 8.646923 7.296825 6.938838 7.074681 7.214805 40 H 6.870076 5.155196 4.626936 4.613645 4.791258 41 H 4.048359 3.828854 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012783 5.081097 4.701141 5.099711 5.346363 44 H 2.716858 1.091089 2.189668 2.811062 4.223247 45 H 3.299422 1.091275 2.177360 2.733011 4.179109 46 H 6.091912 4.227434 2.788685 2.170468 1.092470 47 H 6.849760 4.710492 3.514996 2.171235 1.092975 48 H 5.883053 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406268 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944596 3.764676 2.452392 2.425339 25 C 4.161962 3.764131 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290126 6.762854 27 C 4.871987 7.236015 6.550082 10.519082 7.365224 28 C 6.126773 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224542 7.967914 12.730615 9.097341 31 C 4.534389 6.862920 6.616152 11.491486 7.769959 32 H 6.778152 7.957515 7.075134 8.929956 7.175045 33 H 5.731466 7.623095 7.225667 11.307622 8.093144 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829000 2.741404 2.729875 4.583036 2.163414 38 H 6.866381 5.069100 4.648070 2.675522 3.408054 39 H 6.187486 5.883557 4.634031 2.675960 3.408626 40 H 3.784551 4.035316 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752242 6.897213 42 H 7.643354 10.059202 9.629524 13.923766 10.616396 43 H 6.521882 8.787646 8.671978 13.627038 9.876252 44 H 3.379668 5.139481 5.008736 9.885168 6.130633 45 H 2.556775 3.927370 3.540334 8.132684 4.485846 46 H 2.766980 4.796043 4.187496 8.573709 5.083854 47 H 2.690401 4.482071 4.395357 9.435931 5.582072 48 H 3.436364 5.706831 5.403154 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036276 9.077183 9.030880 7.922145 6.712031 27 C 8.697880 9.605014 9.358669 8.136334 7.052388 28 C 10.081127 10.988220 10.717047 9.472517 8.413216 29 C 10.846600 11.853372 11.708249 10.518016 9.377277 30 C 10.332287 11.439225 11.457122 10.361442 9.131453 31 C 8.978966 10.109918 10.189647 9.146661 7.884824 32 H 7.951002 8.403067 8.135512 7.371917 6.861263 33 H 9.105927 10.073228 10.138290 9.240088 8.181411 34 H 5.102817 5.998499 5.846029 4.729604 3.535337 35 H 6.804430 8.074365 8.403164 7.546259 6.171282 36 H 2.932177 4.252797 5.275722 5.289050 4.292007 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247270 9.039773 8.662336 7.388235 6.405617 42 H 11.923656 12.919320 12.745113 11.534168 10.415431 43 H 11.065169 12.224306 12.324940 11.274802 10.012094 44 H 7.095132 8.253867 8.567164 7.791004 6.554637 45 H 5.426207 6.526785 6.825636 6.107242 4.917455 46 H 6.440601 7.428208 7.307458 6.150575 4.919992 47 H 6.779501 7.936325 8.091869 7.127211 5.814836 48 H 7.831909 8.934950 8.934952 7.822165 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626973 5.615431 6.434920 7.196460 7.206192 33 H 3.175256 3.709739 4.123636 4.110892 3.623963 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059988 4.106898 36 H 7.302171 8.312332 9.600643 10.033417 9.220823 37 H 8.340662 9.143697 10.514330 11.166390 10.527584 38 H 10.055514 10.629017 12.014594 12.850488 12.390231 39 H 8.144242 8.173387 9.454832 10.592498 10.577934 40 H 5.893139 6.116831 7.454647 8.467377 8.313478 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938185 4.996113 4.060390 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324183 3.653383 4.731828 5.436313 5.219642 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470706 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042228 4.992251 0.000000 35 H 2.835495 7.123683 4.774900 3.474304 0.000000 36 H 7.861103 8.762341 8.544092 5.215458 5.207898 37 H 9.150521 8.406396 9.278460 5.631170 6.818197 38 H 11.044681 9.158227 10.911208 7.021986 8.942647 39 H 9.440834 7.425774 9.519118 5.018933 8.084035 40 H 7.126602 6.496709 7.598552 2.751799 5.630512 41 H 3.369662 5.280064 4.272424 3.172680 4.523885 42 H 3.390750 7.977519 4.877968 6.933499 6.066761 43 H 2.136516 7.994221 4.119914 6.556854 4.579255 44 H 2.813418 5.156331 2.673267 3.645019 2.556162 45 H 4.109556 4.603393 3.784967 2.558644 3.023076 46 H 4.246820 7.427318 6.271322 2.645509 3.063039 47 H 4.425965 8.601980 6.839898 3.873591 2.512081 48 H 3.062081 7.887295 5.749823 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312162 0.000000 38 H 4.712160 2.456457 0.000000 39 H 6.302983 4.960223 4.307014 0.000000 40 H 4.764237 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803799 10.085501 7.323686 5.425301 42 H 11.096165 12.249435 13.921820 11.567028 9.485186 43 H 9.734940 11.177520 13.144230 11.543296 9.235510 44 H 6.030361 7.107119 9.061134 8.306135 6.113404 45 H 4.832729 5.528878 7.345061 6.678420 4.606687 46 H 5.806959 6.876197 8.453105 6.377284 4.041489 47 H 5.372181 6.964981 8.865001 7.545900 5.158559 48 H 6.702980 8.111889 9.923969 8.087158 5.702633 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538947 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494496 6.390398 6.054172 4.766648 4.410675 47 H 4.896080 6.869824 5.981177 4.904673 4.824807 48 H 3.557383 5.128040 4.538491 4.413757 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609978008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000021 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000030 0.000000737 0.000000349 2 9 0.000000297 0.000001123 0.000000698 3 9 -0.000000495 0.000000324 -0.000000131 4 8 -0.000000130 -0.000000061 -0.000000177 5 7 0.000000518 -0.000000112 0.000000203 6 7 0.000001004 -0.000000696 0.000000354 7 7 0.000000935 -0.000000671 0.000000460 8 7 -0.000000203 0.000000078 -0.000000146 9 7 -0.000000405 -0.000002079 -0.000001160 10 6 0.000000972 -0.000000689 0.000000052 11 6 0.000001207 0.000000050 0.000000460 12 6 0.000000428 0.000000025 0.000000365 13 6 0.000000062 0.000000382 0.000000139 14 6 -0.000000206 0.000000662 0.000000223 15 6 -0.000000638 0.000000816 0.000000000 16 6 -0.000000131 0.000000503 0.000000040 17 6 -0.000000040 0.000000319 0.000000095 18 6 -0.000000219 -0.000000068 0.000000087 19 6 -0.000000379 -0.000001725 -0.000001016 20 6 -0.000000177 -0.000000480 -0.000000248 21 6 -0.000000032 -0.000000609 -0.000000341 22 6 -0.000000023 -0.000001058 -0.000000547 23 6 -0.000000328 -0.000001299 -0.000000706 24 6 -0.000000469 -0.000001162 -0.000000780 25 6 -0.000000388 -0.000000766 -0.000000554 26 6 -0.000000032 0.000000527 0.000000251 27 6 -0.000000199 0.000000333 -0.000000037 28 6 -0.000000295 0.000000497 0.000000114 29 6 -0.000000131 0.000000899 0.000000324 30 6 0.000000099 0.000001098 0.000000472 31 6 0.000000103 0.000000928 0.000000504 32 1 0.000001010 -0.000001185 0.000000062 33 1 0.000000916 0.000000161 0.000000635 34 1 -0.000000191 -0.000000166 -0.000000105 35 1 -0.000000048 0.000000963 0.000000404 36 1 0.000000088 0.000000310 0.000000154 37 1 0.000000160 -0.000000409 -0.000000123 38 1 0.000000053 -0.000001150 -0.000000502 39 1 -0.000000640 -0.000001370 -0.000000964 40 1 -0.000000549 -0.000000620 -0.000000605 41 1 -0.000000352 0.000000033 -0.000000194 42 1 -0.000000182 0.000001027 0.000000370 43 1 0.000000183 0.000001399 0.000000744 44 1 0.000000663 0.000000503 0.000000547 45 1 0.000000550 0.000000062 0.000000402 46 1 -0.000000840 0.000000545 -0.000000234 47 1 -0.000000833 0.000001060 0.000000013 48 1 -0.000000721 0.000001015 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000040 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.82D-12 DEPred=-8.82D-12 R=-2.06D-01 Trust test=-2.06D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.74546321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 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2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 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-0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.156027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979605 6.699424 2 9 0 -1.992927 10.817308 2.789999 3 9 0 2.391730 9.344676 -0.041136 4 8 0 1.083767 8.428163 4.480962 5 7 0 1.110807 11.214841 5.090537 6 7 0 2.125983 10.941477 5.938220 7 7 0 2.680483 12.652132 4.565144 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766333 4.199545 11.972100 10 6 0 3.039758 11.828171 5.583316 11 6 0 1.458904 12.232390 4.281688 12 6 0 -0.109656 10.439071 5.114310 13 6 0 -0.053139 9.196321 4.182763 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369921 7.119542 3.456021 16 6 0 -1.475387 7.895767 5.810363 17 6 0 -2.183654 7.277688 8.054405 18 6 0 -0.864063 7.030348 7.772208 19 6 0 2.981154 4.681595 11.262026 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362735 10.063661 22 6 0 0.820025 5.786840 10.912813 23 6 0 2.016295 5.273463 10.389817 24 6 0 2.265846 5.345424 9.012160 25 6 0 1.325408 5.920729 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188590 9.284528 1.974892 28 6 0 1.303374 9.709078 0.659854 29 6 0 0.339655 10.492828 0.044276 30 6 0 -0.778885 10.860405 0.785719 31 6 0 -0.891556 10.436085 2.100026 32 1 0 3.997559 11.885229 6.083291 33 1 0 0.800372 12.633065 3.523748 34 1 0 0.898007 7.980127 5.330227 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733847 7.070073 8.960989 37 1 0 -1.020657 6.776126 10.485704 38 1 0 0.630847 5.739566 11.979781 39 1 0 3.190756 4.948352 8.607658 40 1 0 1.513870 5.969547 7.105300 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462840 10.805720 -0.986423 43 1 0 -1.565311 11.471705 0.356970 44 1 0 -0.941798 11.087775 4.836466 45 1 0 -0.251481 10.115227 6.146731 46 1 0 -0.490338 6.497005 3.635663 47 1 0 -2.265404 6.519773 3.637628 48 1 0 -1.371606 7.427549 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447147 3.883770 5.610022 2.852698 0.000000 6 N 5.939289 5.185762 6.194602 3.086513 1.350509 7 N 7.633125 5.325268 5.678068 4.516470 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385327 9 N 9.349188 12.699403 13.140766 9.010800 10.179494 10 C 7.219424 5.844004 6.182406 4.074450 2.083232 11 C 6.595971 4.017801 5.281654 3.827869 1.345665 12 C 4.088681 3.015327 5.833803 2.422631 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715535 3.808569 5.597441 2.963710 5.059360 16 C 1.737195 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976860 5.927829 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188816 11.582905 12.241454 7.976194 9.179802 20 C 3.982842 7.642765 9.471578 4.748526 6.060821 21 C 4.699233 8.734562 10.828688 6.071162 7.054551 22 C 6.073792 9.959841 11.624004 6.958079 7.965340 23 C 6.764638 10.225718 11.203594 6.762863 8.012631 24 C 6.297180 9.316327 9.898082 5.606456 7.152852 25 C 4.981849 7.997022 8.961803 4.468603 6.129297 26 C 5.268033 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611589 1.354404 4.068872 3.688158 3.682265 32 H 8.007340 6.918970 6.822148 4.796764 3.125431 33 H 6.776524 3.411433 5.104344 4.321779 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257537 10.605829 6.040632 6.851340 37 H 4.423418 8.746447 11.360290 6.573793 7.304324 38 H 6.770047 10.822188 12.672805 7.979097 8.813097 39 H 7.122440 9.755018 9.734872 5.794662 7.480990 40 H 4.926427 7.377008 7.951961 3.621731 5.633368 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994216 6.125086 43 H 7.374414 2.555528 4.510091 5.769582 5.443735 44 H 4.150499 2.316473 6.159692 3.361969 2.072169 45 H 3.497451 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190211 47 H 3.463498 4.388796 6.572844 3.945898 5.962667 48 H 4.611369 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446451 0.000000 9 N 9.195222 11.291071 7.632472 0.000000 10 C 1.321805 1.358184 5.750367 9.976994 0.000000 11 C 2.203531 1.322417 5.676951 11.357520 2.087277 12 C 2.435020 3.603345 3.376480 10.049092 3.473956 13 C 3.297843 4.422842 2.970392 10.011489 4.295834 14 C 4.612207 5.903749 2.477550 10.051254 5.733747 15 C 5.743679 6.945896 3.172144 10.364897 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039418 8.044838 2.306741 7.760518 7.355081 18 C 5.253648 7.379263 1.378673 6.862441 6.561263 19 C 8.261982 10.414801 6.486625 1.163221 9.128238 20 C 5.644383 7.883942 2.462905 5.393102 6.870774 21 C 6.556401 8.807966 3.732662 4.832395 7.737516 22 C 7.281648 9.533438 4.877858 3.510317 8.356342 23 C 7.207992 9.424050 5.089847 2.592210 8.192322 24 C 6.386273 8.563635 4.252127 3.510803 7.374410 25 C 5.553200 7.756061 2.871233 4.833460 6.673640 26 C 4.022935 4.382452 4.426895 11.345026 4.658956 27 C 4.396834 4.502877 5.181691 11.508517 4.787240 28 C 5.482394 5.080284 6.531171 12.821389 5.634364 29 C 6.175016 5.529947 7.207921 13.914758 6.305129 30 C 5.915496 5.427850 6.690447 13.789894 6.207700 31 C 4.908431 4.873103 5.365948 12.571722 5.433824 32 H 2.101074 2.151185 6.371530 9.685106 1.081949 33 H 3.232397 2.149346 6.170083 12.300237 3.147145 34 H 3.263001 5.058676 1.906683 8.163000 4.411190 35 H 5.086797 6.131013 3.322074 10.947747 6.144430 36 H 6.909620 8.932961 3.350806 7.717451 8.208696 37 H 6.923230 9.125728 4.073562 5.635904 8.126718 38 H 8.111460 10.342215 5.835936 3.493278 9.153619 39 H 6.646592 8.714959 4.891961 3.494491 7.516738 40 H 5.143622 7.243640 2.525539 5.647321 6.242455 41 H 4.188410 4.577619 4.923457 10.698695 4.595730 42 H 7.122861 6.256762 8.280927 14.915694 7.130735 43 H 6.712462 6.093349 7.452642 14.704488 6.974842 44 H 3.262904 3.954965 4.085784 10.978683 4.118101 45 H 2.525569 4.187327 2.767145 9.223505 3.752847 46 H 5.648029 6.985959 2.990060 9.638140 6.684030 47 H 6.642926 7.932711 3.470415 10.546503 7.753034 48 H 6.086534 6.954895 4.179173 11.326850 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214617 4.789569 4.817662 3.915579 4.672506 18 C 6.681403 4.387818 4.270030 3.670743 4.346645 19 C 10.395040 8.971958 8.927802 8.919857 9.263323 20 C 7.400802 5.369041 5.282672 4.933504 5.478242 21 C 8.387333 6.411910 6.528206 6.146267 6.769017 22 C 9.269580 7.492009 7.594772 7.344562 7.885158 23 C 9.276130 7.683368 7.628821 7.543307 7.934230 24 C 8.393975 6.839699 6.597741 6.599001 6.872917 25 C 7.415416 5.641231 5.342553 5.237037 5.562480 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752901 3.588085 2.534632 3.622768 3.664271 28 C 4.416897 4.729875 3.809715 4.770088 4.655185 29 C 4.715342 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132261 4.460887 5.220190 6.637874 7.643570 33 H 1.081054 2.858610 3.601942 4.874273 5.925681 34 H 4.415403 2.666160 1.923664 2.470061 3.065412 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131699 5.747474 5.876953 4.951735 5.671633 37 H 8.626056 6.564980 6.820594 6.312870 7.046727 38 H 10.104607 8.352747 8.556313 8.275256 8.863515 39 H 8.646996 7.296862 6.938861 7.074685 7.214791 40 H 6.870154 5.155242 4.626966 4.613651 4.791241 41 H 4.048376 3.828854 2.726278 3.862662 3.817578 42 H 5.548020 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081097 4.701141 5.099710 5.346365 44 H 2.716853 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091923 4.227434 2.788686 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722648 3.028507 2.502837 3.717684 1.403242 22 C 5.979255 4.406270 3.774370 2.452345 2.424900 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491487 7.769957 32 H 6.778159 7.957520 7.075146 8.929990 7.175064 33 H 5.731464 7.623079 7.225662 11.307636 8.093145 34 H 2.422941 4.172673 3.157569 7.099722 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741412 2.729874 4.583037 2.163414 38 H 6.866378 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675959 3.408626 40 H 3.784554 4.035309 2.687867 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059200 9.629523 13.923767 10.616396 43 H 6.521880 8.787641 8.671975 13.627038 9.876250 44 H 3.379661 5.139466 5.008727 9.885166 6.130626 45 H 2.556774 3.927359 3.540327 8.132683 4.485841 46 H 2.766980 4.796047 4.187497 8.573703 5.083853 47 H 2.690402 4.482079 4.395360 9.435926 5.582073 48 H 3.436364 5.706835 5.403154 10.241442 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030880 7.922158 6.712045 27 C 8.697868 9.605004 9.358670 8.136348 7.052403 28 C 10.081115 10.988210 10.717048 9.472531 8.413230 29 C 10.846588 11.853362 11.708250 10.518028 9.377290 30 C 10.332273 11.439214 11.457122 10.361454 9.131466 31 C 8.978951 10.109906 10.189647 9.146672 7.884837 32 H 7.950985 8.403057 8.135542 7.371985 6.861328 33 H 9.105896 10.073206 10.138300 9.240130 8.181452 34 H 5.102805 5.998488 5.846029 4.729617 3.535353 35 H 6.804426 8.074362 8.403163 7.546262 6.171286 36 H 2.932184 4.252800 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662338 7.388250 6.405634 42 H 11.923644 12.919310 12.745114 11.534181 10.415444 43 H 11.065155 12.224294 12.324940 11.274813 10.012105 44 H 7.095103 8.253844 8.567162 7.791021 6.554656 45 H 5.426177 6.526761 6.825634 6.107262 4.917477 46 H 6.440606 7.428210 7.307453 6.150562 4.919980 47 H 6.779513 7.936333 8.091866 7.127196 5.814820 48 H 7.831911 8.934950 8.934948 7.822157 6.539944 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626962 5.615415 6.434900 7.196439 7.206174 33 H 3.175273 3.709766 4.123663 4.110912 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302168 8.312332 9.600642 10.033416 9.220820 37 H 8.340637 9.143673 10.514307 11.166366 10.527559 38 H 10.055496 10.629000 12.014577 12.850470 12.390213 39 H 8.144265 8.173412 9.454856 10.592521 10.577956 40 H 5.893167 6.116861 7.454675 8.467403 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653387 4.731833 5.436317 5.219646 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192215 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042237 4.992267 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861099 8.762346 8.544072 5.215457 5.207899 37 H 9.150495 8.406347 9.278400 5.631148 6.818187 38 H 11.044662 9.158195 10.911167 7.021970 8.942641 39 H 9.440856 7.425875 9.519185 5.018955 8.084041 40 H 7.126627 6.496808 7.598623 2.751837 5.630519 41 H 3.369662 5.280050 4.272454 3.172681 4.523886 42 H 3.390750 7.977495 4.877987 6.933499 6.066760 43 H 2.136516 7.994203 4.119915 6.556854 4.579253 44 H 2.813419 5.156331 2.673257 3.645019 2.556159 45 H 4.109557 4.603398 3.784962 2.558643 3.023080 46 H 4.246823 7.427318 6.271338 2.645505 3.063039 47 H 4.425966 8.601982 6.839904 3.873589 2.512080 48 H 3.062083 7.887290 5.749835 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803778 10.085485 7.323713 5.425334 42 H 11.096164 12.249412 13.921803 11.567051 9.485211 43 H 9.734936 11.177494 13.144211 11.543317 9.235533 44 H 6.030345 7.107069 9.061099 8.306167 6.113443 45 H 4.832717 5.528826 7.345025 6.678455 4.606733 46 H 5.806965 6.876206 8.453111 6.377266 4.041466 47 H 5.372191 6.965002 8.865016 7.545876 5.158528 48 H 6.702986 8.111893 9.923971 8.087146 5.702619 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390403 6.054175 4.766646 4.410674 47 H 4.896082 6.869826 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608208598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000023 0.000006 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3152 1521. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000017 0.000000764 0.000000353 2 9 0.000000338 0.000001119 0.000000674 3 9 -0.000000474 0.000000300 -0.000000131 4 8 -0.000000173 -0.000000049 -0.000000048 5 7 0.000000857 -0.000000249 0.000000465 6 7 0.000000586 -0.000000513 0.000000035 7 7 0.000001235 -0.000000473 0.000000353 8 7 -0.000000131 0.000000058 -0.000000060 9 7 -0.000000389 -0.000002090 -0.000001155 10 6 0.000000989 -0.000000854 0.000000259 11 6 0.000000729 -0.000000255 0.000000455 12 6 0.000000588 0.000000337 0.000000380 13 6 -0.000000004 0.000000254 0.000000203 14 6 -0.000000176 0.000000675 0.000000170 15 6 -0.000000713 0.000000844 -0.000000017 16 6 -0.000000216 0.000000447 0.000000234 17 6 -0.000000039 0.000000304 0.000000134 18 6 -0.000000089 0.000000004 -0.000000239 19 6 -0.000000442 -0.000001674 -0.000001042 20 6 -0.000000186 -0.000000463 -0.000000400 21 6 -0.000000036 -0.000000661 -0.000000210 22 6 -0.000000093 -0.000001056 -0.000000502 23 6 -0.000000211 -0.000001352 -0.000000759 24 6 -0.000000452 -0.000001146 -0.000000712 25 6 -0.000000380 -0.000000718 -0.000000593 26 6 -0.000000036 0.000000533 0.000000186 27 6 -0.000000259 0.000000318 0.000000057 28 6 -0.000000274 0.000000537 0.000000005 29 6 -0.000000142 0.000000887 0.000000339 30 6 0.000000045 0.000001095 0.000000594 31 6 0.000000124 0.000000909 0.000000432 32 1 0.000001096 -0.000001170 0.000000093 33 1 0.000000949 0.000000207 0.000000592 34 1 -0.000000161 -0.000000121 -0.000000225 35 1 -0.000000026 0.000000956 0.000000415 36 1 -0.000000015 0.000000322 0.000000167 37 1 0.000000135 -0.000000466 -0.000000108 38 1 0.000000021 -0.000001177 -0.000000508 39 1 -0.000000630 -0.000001327 -0.000000979 40 1 -0.000000513 -0.000000606 -0.000000554 41 1 -0.000000359 0.000000023 -0.000000177 42 1 -0.000000179 0.000001033 0.000000354 43 1 0.000000199 0.000001398 0.000000732 44 1 0.000000669 0.000000453 0.000000642 45 1 0.000000563 0.000000053 0.000000279 46 1 -0.000000816 0.000000539 -0.000000220 47 1 -0.000000810 0.000001059 0.000000004 48 1 -0.000000718 0.000000990 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000617 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 0.000000041 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= -2.05D-11 DEPred=-1.16D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.48384580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 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0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.613824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992928 10.817316 2.789999 3 9 0 2.391717 9.344660 -0.041142 4 8 0 1.083763 8.428165 4.480961 5 7 0 1.110817 11.214836 5.090537 6 7 0 2.125980 10.941475 5.938235 7 7 0 2.680515 12.652101 4.565138 8 7 0 -0.489388 7.380087 6.492350 9 7 0 3.766342 4.199562 11.972100 10 6 0 3.039769 11.828153 5.583327 11 6 0 1.458934 12.232368 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344648 4.379814 15 6 0 -1.369934 7.119550 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183658 7.277683 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981161 4.681609 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110611 6.362688 10.063656 22 6 0 0.820004 5.786796 10.912808 23 6 0 2.016299 5.273472 10.389818 24 6 0 2.265873 5.345482 9.012167 25 6 0 1.325432 5.920783 8.171877 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188581 9.284522 1.974889 28 6 0 1.303364 9.709068 0.659849 29 6 0 0.339648 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885208 6.083312 33 1 0 0.800415 12.633038 3.523721 34 1 0 0.898002 7.980131 5.330227 35 1 0 -2.210839 8.979668 4.144133 36 1 0 -2.733852 7.070066 8.960988 37 1 0 -1.020701 6.776035 10.485696 38 1 0 0.630807 5.739483 11.979770 39 1 0 3.190803 4.948451 8.607670 40 1 0 1.513913 5.969637 7.105313 41 1 0 1.961098 8.671641 2.422043 42 1 0 0.462831 10.805711 -0.986428 43 1 0 -1.565314 11.471707 0.356968 44 1 0 -0.941790 11.087787 4.836461 45 1 0 -0.251482 10.115236 6.146728 46 1 0 -0.490351 6.497011 3.635663 47 1 0 -2.265417 6.519784 3.637636 48 1 0 -1.371622 7.427557 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447156 3.883777 5.610026 2.852691 0.000000 6 N 5.939288 5.185769 6.194626 3.086518 1.350509 7 N 7.633136 5.325281 5.678062 4.516452 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385320 9 N 9.349189 12.699403 13.140762 9.010798 10.179479 10 C 7.219427 5.844014 6.182424 4.074443 2.083233 11 C 6.595986 4.017812 5.281638 3.827849 1.345665 12 C 4.088693 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439855 3.848551 15 C 3.715528 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346601 9.525983 4.976862 5.927837 18 C 2.543212 6.359077 8.775227 4.071884 5.348033 19 C 8.188817 11.582905 12.241450 7.976193 9.179789 20 C 3.982842 7.642768 9.471576 4.748526 6.060818 21 C 4.699232 8.734581 10.828700 6.071178 7.054583 22 C 6.073791 9.959856 11.624014 6.958093 7.965364 23 C 6.764639 10.225720 11.203590 6.762862 8.012620 24 C 6.297183 9.316315 9.898064 5.606439 7.152808 25 C 4.981852 7.997009 8.961785 4.468583 6.129251 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683524 29 C 7.844187 3.617350 2.352990 4.949820 5.155656 30 C 6.931969 2.343692 3.610253 4.800010 4.714667 31 C 5.611594 1.354404 4.068872 3.688158 3.682271 32 H 8.007337 6.918981 6.822176 4.796762 3.125431 33 H 6.776547 3.411445 5.104304 4.321753 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250547 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257544 10.605828 6.040634 6.851349 37 H 4.423416 8.746480 11.360315 6.573822 7.304386 38 H 6.770045 10.822212 12.672823 7.979118 8.813140 39 H 7.122443 9.754995 9.734841 5.794631 7.480918 40 H 4.926433 7.376981 7.951927 3.621686 5.633286 41 H 6.560959 4.513716 2.589530 2.251253 3.783077 42 H 8.877647 4.504696 2.597853 5.994215 6.125093 43 H 7.374419 2.555528 4.510091 5.769582 5.443742 44 H 4.150518 2.316474 6.159690 3.361969 2.072170 45 H 3.497461 3.846190 6.772742 2.721005 2.044631 46 H 4.208448 4.651658 5.471227 2.630916 5.190208 47 H 3.463486 4.388795 6.572841 3.945900 5.962666 48 H 4.611363 3.467376 4.882059 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446438 0.000000 9 N 9.195200 11.291037 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976960 0.000000 11 C 2.203530 1.322417 5.676942 11.357497 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477550 10.051255 5.733745 15 C 5.743682 6.945889 3.172146 10.364903 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991812 17 C 6.039414 8.044845 2.306741 7.760519 7.355079 18 C 5.253640 7.379258 1.378673 6.862442 6.561253 19 C 8.261962 10.414770 6.486625 1.163221 9.128206 20 C 5.644371 7.883930 2.462906 5.393102 6.870758 21 C 6.556426 8.807996 3.732666 4.832395 7.737541 22 C 7.281666 9.533458 4.877861 3.510316 8.356357 23 C 7.207973 9.424025 5.089848 2.592209 8.192294 24 C 6.386217 8.563567 4.252124 3.510804 7.374339 25 C 5.553142 7.755995 2.871228 4.833460 6.673572 26 C 4.022949 4.382451 4.426895 11.345024 4.658966 27 C 4.396854 4.502871 5.181689 11.508514 4.787252 28 C 5.482415 5.080282 6.531169 12.821386 5.634382 29 C 6.175036 5.529953 7.207921 13.914756 6.305149 30 C 5.915512 5.427861 6.690447 13.789892 6.207717 31 C 4.908444 4.873111 5.365948 12.571721 5.433837 32 H 2.101074 2.151185 6.371513 9.685063 1.081949 33 H 3.232397 2.149346 6.170077 12.300218 3.147146 34 H 3.262998 5.058657 1.906681 8.162999 4.411178 35 H 5.086795 6.131015 3.322074 10.947747 6.144431 36 H 6.909617 8.932971 3.350807 7.717456 8.208695 37 H 6.923286 9.125796 4.073571 5.635902 8.126778 38 H 8.111499 10.342261 5.835940 3.493278 9.153659 39 H 6.646507 8.714853 4.891956 3.494492 7.516632 40 H 5.143527 7.243533 2.525531 5.647320 6.242346 41 H 4.188429 4.577606 4.923454 10.698691 4.595739 42 H 7.122882 6.256769 8.280926 14.915691 7.130756 43 H 6.712476 6.093364 7.452643 14.704487 6.974860 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767146 9.223507 3.752844 46 H 5.648034 6.985946 2.990064 9.638147 6.684027 47 H 6.642927 7.932706 3.470417 10.546509 7.753032 48 H 6.086542 6.954890 4.179175 11.326856 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214629 4.789581 4.817666 3.915578 4.672501 18 C 6.681403 4.387825 4.270032 3.670743 4.346644 19 C 10.395020 8.971957 8.927801 8.919858 9.263328 20 C 7.400797 5.369045 5.282674 4.933505 5.478243 21 C 8.387366 6.411942 6.528224 6.146273 6.769012 22 C 9.269603 7.492035 7.594787 7.344566 7.885155 23 C 9.276115 7.683369 7.628821 7.543308 7.934234 24 C 8.393921 6.839675 6.597725 6.598998 6.872928 25 C 7.415362 5.641204 5.342535 5.237034 5.562491 26 C 3.319378 2.518484 1.525002 2.538029 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655182 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371711 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874269 5.925668 34 H 4.415385 2.666159 1.923663 2.470061 3.065415 35 H 4.905732 2.736073 2.168891 1.093359 2.154218 36 H 8.131714 5.747487 5.876957 4.951734 5.671626 37 H 8.626125 6.565036 6.820626 6.312881 7.046719 38 H 10.104653 8.352787 8.556336 8.275263 8.863509 39 H 8.646909 7.296818 6.938834 7.074679 7.214807 40 H 6.870062 5.155188 4.626930 4.613643 4.791260 41 H 4.048355 3.828854 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056582 43 H 5.012784 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733011 4.179109 46 H 6.091910 4.227434 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756035 10.290126 6.762854 27 C 4.871987 7.236015 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224542 7.967914 12.730615 9.097341 31 C 4.534389 6.862921 6.616153 11.491486 7.769959 32 H 6.778150 7.957513 7.075131 8.929950 7.175042 33 H 5.731467 7.623098 7.225668 11.307619 8.093144 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787646 8.671978 13.627038 9.876253 44 H 3.379670 5.139484 5.008738 9.885168 6.130635 45 H 2.556775 3.927371 3.540335 8.132685 4.485848 46 H 2.766980 4.796042 4.187496 8.573709 5.083854 47 H 2.690401 4.482070 4.395357 9.435931 5.582072 48 H 3.436364 5.706830 5.403154 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036278 9.077185 9.030879 7.922142 6.712028 27 C 8.697883 9.605016 9.358668 8.136331 7.052385 28 C 10.081129 10.988221 10.717046 9.472514 8.413213 29 C 10.846602 11.853374 11.708249 10.518013 9.377274 30 C 10.332289 11.439228 11.457122 10.361440 9.131451 31 C 8.978969 10.109921 10.189647 9.146658 7.884822 32 H 7.951004 8.403068 8.135506 7.371904 6.861251 33 H 9.105933 10.073233 10.138288 9.240081 8.181404 34 H 5.102820 5.998500 5.846028 4.729601 3.535334 35 H 6.804431 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247272 9.039774 8.662335 7.388232 6.405614 42 H 11.923659 12.919322 12.745113 11.534165 10.415428 43 H 11.065172 12.224308 12.324940 11.274800 10.012092 44 H 7.095138 8.253873 8.567166 7.791001 6.554634 45 H 5.426213 6.526790 6.825637 6.107240 4.917451 46 H 6.440600 7.428207 7.307458 6.150576 4.919994 47 H 6.779499 7.936323 8.091869 7.127213 5.814838 48 H 7.831908 8.934949 8.934952 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626976 5.615434 6.434925 7.196465 7.206196 33 H 3.175252 3.709732 4.123629 4.110888 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302171 8.312332 9.600643 10.033418 9.220824 37 H 8.340667 9.143701 10.514334 11.166395 10.527589 38 H 10.055517 10.629020 12.014597 12.850491 12.390235 39 H 8.144238 8.173382 9.454826 10.592493 10.577930 40 H 5.893133 6.116825 7.454641 8.467372 8.313474 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938185 4.996113 4.060390 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324182 3.653382 4.731828 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042227 4.992247 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861103 8.762339 8.544096 5.215458 5.207898 37 H 9.150526 8.406404 9.278472 5.631174 6.818199 38 H 11.044685 9.158232 10.911216 7.021988 8.942648 39 H 9.440830 7.425755 9.519105 5.018929 8.084033 40 H 7.126597 6.496691 7.598539 2.751792 5.630510 41 H 3.369662 5.280067 4.272416 3.172680 4.523885 42 H 3.390750 7.977524 4.877963 6.933499 6.066762 43 H 2.136516 7.994225 4.119914 6.556854 4.579256 44 H 2.813417 5.156331 2.673269 3.645020 2.556163 45 H 4.109556 4.603392 3.784968 2.558644 3.023075 46 H 4.246819 7.427318 6.271319 2.645509 3.063039 47 H 4.425965 8.601980 6.839897 3.873591 2.512081 48 H 3.062081 7.887296 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803803 10.085504 7.323681 5.425295 42 H 11.096166 12.249439 13.921824 11.567023 9.485180 43 H 9.734941 11.177525 13.144234 11.543292 9.235506 44 H 6.030364 7.107129 9.061142 8.306129 6.113397 45 H 4.832730 5.528888 7.345069 6.678415 4.606679 46 H 5.806959 6.876196 8.453104 6.377286 4.041493 47 H 5.372180 6.964977 8.864998 7.545903 5.158564 48 H 6.702979 8.111888 9.923968 8.087159 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538947 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410675 47 H 4.896079 6.869823 5.981176 4.904674 4.824807 48 H 3.557383 5.128039 4.538490 4.413757 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610415458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000028 -0.000007 0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2996 944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000075 0.000000770 0.000000302 2 9 0.000000312 0.000001118 0.000000687 3 9 -0.000000478 0.000000320 -0.000000149 4 8 -0.000000168 -0.000000052 -0.000000179 5 7 0.000000749 -0.000000023 0.000000250 6 7 0.000000853 -0.000000642 0.000000192 7 7 0.000000957 -0.000000458 0.000000267 8 7 -0.000000345 0.000000091 -0.000000060 9 7 -0.000000422 -0.000002069 -0.000001173 10 6 0.000000948 -0.000000939 0.000000285 11 6 0.000000966 -0.000000147 0.000000517 12 6 0.000000494 0.000000067 0.000000381 13 6 0.000000083 0.000000441 0.000000106 14 6 -0.000000225 0.000000661 0.000000211 15 6 -0.000000621 0.000000807 -0.000000005 16 6 0.000000036 0.000000457 0.000000079 17 6 0.000000028 0.000000295 0.000000121 18 6 -0.000000104 -0.000000068 -0.000000025 19 6 -0.000000285 -0.000001784 -0.000000936 20 6 -0.000000208 -0.000000472 -0.000000246 21 6 -0.000000010 -0.000000608 -0.000000391 22 6 -0.000000041 -0.000001047 -0.000000541 23 6 -0.000000403 -0.000001253 -0.000000754 24 6 -0.000000489 -0.000001146 -0.000000840 25 6 -0.000000412 -0.000000769 -0.000000520 26 6 -0.000000024 0.000000517 0.000000246 27 6 -0.000000241 0.000000347 -0.000000003 28 6 -0.000000287 0.000000473 0.000000158 29 6 -0.000000136 0.000000915 0.000000293 30 6 0.000000075 0.000001108 0.000000483 31 6 0.000000131 0.000000896 0.000000551 32 1 0.000001076 -0.000001148 0.000000069 33 1 0.000000967 0.000000168 0.000000654 34 1 -0.000000185 -0.000000170 -0.000000101 35 1 -0.000000055 0.000000961 0.000000401 36 1 0.000000073 0.000000298 0.000000183 37 1 0.000000148 -0.000000413 -0.000000117 38 1 0.000000056 -0.000001164 -0.000000497 39 1 -0.000000628 -0.000001366 -0.000000953 40 1 -0.000000546 -0.000000614 -0.000000593 41 1 -0.000000355 0.000000039 -0.000000209 42 1 -0.000000179 0.000001028 0.000000361 43 1 0.000000180 0.000001402 0.000000740 44 1 0.000000666 0.000000485 0.000000543 45 1 0.000000542 0.000000072 0.000000377 46 1 -0.000000852 0.000000549 -0.000000237 47 1 -0.000000842 0.000001055 0.000000014 48 1 -0.000000722 0.000001014 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000031 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= 2.55D-11 DEPred=-1.61D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.71134701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 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=-7.627290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979604 6.699425 2 9 0 -1.992927 10.817311 2.790000 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110810 11.214839 5.090537 6 7 0 2.125984 10.941476 5.938223 7 7 0 2.680493 12.652123 4.565141 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766335 4.199550 11.972101 10 6 0 3.039762 11.828165 5.583318 11 6 0 1.458912 12.232384 4.281685 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352559 8.344643 4.379812 15 6 0 -1.369925 7.119545 3.456022 16 6 0 -1.475388 7.895769 5.810365 17 6 0 -2.183655 7.277685 8.054405 18 6 0 -0.864064 7.030348 7.772208 19 6 0 2.981155 4.681600 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362720 10.063659 22 6 0 0.820017 5.786825 10.912812 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265855 5.345443 9.012163 25 6 0 1.325416 5.920747 8.171873 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100026 32 1 0 3.997563 11.885222 6.083294 33 1 0 0.800384 12.633058 3.523741 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070069 8.960988 37 1 0 -1.020672 6.776096 10.485701 38 1 0 0.630833 5.739538 11.979778 39 1 0 3.190772 4.948385 8.607663 40 1 0 1.513885 5.969577 7.105305 41 1 0 1.961105 8.671647 2.422045 42 1 0 0.462836 10.805717 -0.986424 43 1 0 -1.565312 11.471706 0.356970 44 1 0 -0.941795 11.087779 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490342 6.497007 3.635663 47 1 0 -2.265408 6.519777 3.637631 48 1 0 -1.371611 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447151 3.883771 5.610024 2.852696 0.000000 6 N 5.939291 5.185764 6.194608 3.086514 1.350509 7 N 7.633130 5.325271 5.678067 4.516465 2.192197 8 N 2.556047 5.270917 7.405867 2.760247 4.385325 9 N 9.349188 12.699403 13.140766 9.010800 10.179490 10 C 7.219427 5.844006 6.182411 4.074448 2.083232 11 C 6.595976 4.017804 5.281651 3.827864 1.345665 12 C 4.088686 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715532 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543211 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241454 7.976194 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699232 8.734568 10.828693 6.071168 7.054562 22 C 6.073791 9.959845 11.624008 6.958084 7.965349 23 C 6.764638 10.225719 11.203594 6.762863 8.012628 24 C 6.297181 9.316323 9.898077 5.606451 7.152838 25 C 4.981850 7.997018 8.961798 4.468597 6.129282 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611590 1.354404 4.068872 3.688158 3.682266 32 H 8.007341 6.918973 6.822155 4.796763 3.125431 33 H 6.776531 3.411436 5.104335 4.321772 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423417 8.746457 11.360299 6.573803 7.304345 38 H 6.770046 10.822195 12.672812 7.979104 8.813112 39 H 7.122441 9.755010 9.734864 5.794652 7.480967 40 H 4.926429 7.376999 7.951951 3.621717 5.633341 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150505 2.316473 6.159692 3.361969 2.072169 45 H 3.497456 3.846192 6.772741 2.721004 2.044632 46 H 4.208452 4.651659 5.471231 2.630914 5.190211 47 H 3.463493 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446447 0.000000 9 N 9.195216 11.291062 7.632472 0.000000 10 C 1.321805 1.358184 5.750363 9.976985 0.000000 11 C 2.203530 1.322417 5.676948 11.357514 2.087278 12 C 2.435019 3.603345 3.376480 10.049091 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612207 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364899 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039419 8.044842 2.306741 7.760518 7.355082 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261977 10.414793 6.486625 1.163221 9.128229 20 C 5.644380 7.883940 2.462906 5.393102 6.870770 21 C 6.556411 8.807977 3.732663 4.832395 7.737526 22 C 7.281656 9.533446 4.877859 3.510317 8.356349 23 C 7.207987 9.424044 5.089847 2.592209 8.192315 24 C 6.386255 8.563615 4.252126 3.510803 7.374388 25 C 5.553181 7.756040 2.871231 4.833460 6.673619 26 C 4.022939 4.382451 4.426895 11.345026 4.658958 27 C 4.396839 4.502876 5.181691 11.508517 4.787243 28 C 5.482399 5.080284 6.531171 12.821389 5.634369 29 C 6.175021 5.529949 7.207921 13.914759 6.305134 30 C 5.915500 5.427853 6.690447 13.789894 6.207704 31 C 4.908434 4.873105 5.365948 12.571722 5.433827 32 H 2.101074 2.151185 6.371525 9.685095 1.081949 33 H 3.232397 2.149346 6.170081 12.300232 3.147145 34 H 3.263000 5.058671 1.906683 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932966 3.350806 7.717452 8.208698 37 H 6.923250 9.125751 4.073565 5.635903 8.126740 38 H 8.111475 10.342232 5.835937 3.493278 9.153635 39 H 6.646564 8.714926 4.891960 3.494491 7.516704 40 H 5.143591 7.243606 2.525537 5.647320 6.242420 41 H 4.188415 4.577616 4.923456 10.698695 4.595732 42 H 7.122867 6.256764 8.280927 14.915694 7.130741 43 H 6.712466 6.093353 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978683 4.118101 45 H 2.525567 4.187327 2.767145 9.223505 3.752847 46 H 5.648030 6.985955 2.990062 9.638143 6.684029 47 H 6.642926 7.932709 3.470416 10.546505 7.753033 48 H 6.086536 6.954893 4.179174 11.326852 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395035 8.971958 8.927802 8.919857 9.263325 20 C 7.400801 5.369042 5.282673 4.933504 5.478242 21 C 8.387345 6.411920 6.528212 6.146269 6.769015 22 C 9.269588 7.492018 7.594777 7.344563 7.885157 23 C 9.276126 7.683368 7.628821 7.543308 7.934232 24 C 8.393958 6.839691 6.597736 6.599000 6.872921 25 C 7.415399 5.641222 5.342547 5.237036 5.562484 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220191 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415398 2.666160 1.923663 2.470061 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747479 5.876955 4.951734 5.671630 37 H 8.626079 6.564998 6.820605 6.312874 7.046724 38 H 10.104623 8.352760 8.556321 8.275258 8.863513 39 H 8.646968 7.296847 6.938853 7.074684 7.214797 40 H 6.870124 5.155224 4.626954 4.613649 4.791248 41 H 4.048371 3.828854 2.726278 3.862662 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097341 31 C 4.534388 6.862917 6.616151 11.491487 7.769958 32 H 6.778157 7.957520 7.075143 8.929979 7.175059 33 H 5.731465 7.623085 7.225664 11.307631 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521880 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139472 5.008730 9.885167 6.130628 45 H 2.556775 3.927364 3.540330 8.132683 4.485843 46 H 2.766980 4.796045 4.187497 8.573705 5.083854 47 H 2.690402 4.482076 4.395359 9.435928 5.582072 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077176 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136343 7.052398 28 C 10.081120 10.988214 10.717048 9.472526 8.413225 29 C 10.846593 11.853366 11.708250 10.518024 9.377285 30 C 10.332278 11.439219 11.457123 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146668 7.884832 32 H 7.950994 8.403064 8.135533 7.371960 6.861304 33 H 9.105908 10.073215 10.138297 9.240115 8.181437 34 H 5.102810 5.998493 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932181 4.252799 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388245 6.405628 42 H 11.923649 12.919314 12.745114 11.534177 10.415440 43 H 11.065160 12.224298 12.324940 11.274809 10.012101 44 H 7.095114 8.253853 8.567162 7.791014 6.554648 45 H 5.426188 6.526770 6.825634 6.107254 4.917468 46 H 6.440604 7.428210 7.307455 6.150567 4.919985 47 H 6.779508 7.936330 8.091867 7.127202 5.814826 48 H 7.831910 8.934950 8.934950 7.822161 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615420 6.434906 7.196446 7.206179 33 H 3.175268 3.709758 4.123656 4.110907 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302170 8.312332 9.600642 10.033416 9.220821 37 H 8.340646 9.143683 10.514316 11.166376 10.527568 38 H 10.055503 10.629007 12.014584 12.850477 12.390220 39 H 8.144257 8.173404 9.454847 10.592513 10.577948 40 H 5.893157 6.116850 7.454664 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042234 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861100 8.762347 8.544080 5.215458 5.207899 37 H 9.150505 8.406369 9.278423 5.631157 6.818191 38 H 11.044669 9.158211 10.911183 7.021976 8.942643 39 H 9.440848 7.425837 9.519160 5.018947 8.084039 40 H 7.126617 6.496770 7.598596 2.751822 5.630516 41 H 3.369662 5.280054 4.272445 3.172681 4.523885 42 H 3.390750 7.977503 4.877982 6.933499 6.066760 43 H 2.136516 7.994208 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427318 6.271333 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749831 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803787 10.085492 7.323704 5.425322 42 H 11.096165 12.249421 13.921810 11.567043 9.485201 43 H 9.734938 11.177503 13.144218 11.543309 9.235524 44 H 6.030352 7.107088 9.061112 8.306154 6.113427 45 H 4.832723 5.528846 7.345039 6.678441 4.606715 46 H 5.806962 6.876203 8.453109 6.377273 4.041476 47 H 5.372187 6.964993 8.865010 7.545886 5.158541 48 H 6.702983 8.111891 9.923970 8.087151 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557383 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608632503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3101 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000036 0.000000747 0.000000371 2 9 0.000000313 0.000001128 0.000000686 3 9 -0.000000486 0.000000307 -0.000000124 4 8 -0.000000148 -0.000000063 -0.000000071 5 7 0.000000730 -0.000000332 0.000000456 6 7 0.000000665 -0.000000514 0.000000077 7 7 0.000001263 -0.000000556 0.000000463 8 7 -0.000000144 0.000000078 -0.000000128 9 7 -0.000000418 -0.000002068 -0.000001181 10 6 0.000001001 -0.000000737 0.000000149 11 6 0.000000868 -0.000000168 0.000000469 12 6 0.000000538 0.000000289 0.000000383 13 6 -0.000000015 0.000000252 0.000000195 14 6 -0.000000183 0.000000696 0.000000180 15 6 -0.000000698 0.000000839 -0.000000010 16 6 -0.000000164 0.000000445 0.000000185 17 6 -0.000000090 0.000000302 0.000000162 18 6 -0.000000147 0.000000011 -0.000000187 19 6 -0.000000374 -0.000001723 -0.000000982 20 6 -0.000000169 -0.000000486 -0.000000340 21 6 -0.000000052 -0.000000648 -0.000000231 22 6 -0.000000116 -0.000001047 -0.000000502 23 6 -0.000000234 -0.000001340 -0.000000761 24 6 -0.000000437 -0.000001150 -0.000000745 25 6 -0.000000391 -0.000000713 -0.000000603 26 6 -0.000000045 0.000000537 0.000000209 27 6 -0.000000239 0.000000318 0.000000029 28 6 -0.000000274 0.000000533 0.000000012 29 6 -0.000000144 0.000000889 0.000000347 30 6 0.000000065 0.000001092 0.000000563 31 6 0.000000129 0.000000914 0.000000430 32 1 0.000001039 -0.000001178 0.000000066 33 1 0.000000913 0.000000209 0.000000565 34 1 -0.000000164 -0.000000124 -0.000000208 35 1 -0.000000034 0.000000956 0.000000414 36 1 0.000000018 0.000000326 0.000000143 37 1 0.000000152 -0.000000457 -0.000000111 38 1 0.000000033 -0.000001173 -0.000000496 39 1 -0.000000622 -0.000001341 -0.000000974 40 1 -0.000000519 -0.000000610 -0.000000566 41 1 -0.000000348 0.000000020 -0.000000177 42 1 -0.000000179 0.000001030 0.000000362 43 1 0.000000198 0.000001396 0.000000737 44 1 0.000000664 0.000000470 0.000000618 45 1 0.000000560 0.000000046 0.000000309 46 1 -0.000000819 0.000000538 -0.000000222 47 1 -0.000000813 0.000001064 0.000000007 48 1 -0.000000718 0.000000996 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000616 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 0.000000030 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= -1.50D-11 DEPred=-7.63D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.66879616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-7.718668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817316 2.790000 3 9 0 2.391717 9.344660 -0.041143 4 8 0 1.083763 8.428165 4.480960 5 7 0 1.110817 11.214835 5.090537 6 7 0 2.125980 10.941474 5.938235 7 7 0 2.680516 12.652100 4.565139 8 7 0 -0.489388 7.380087 6.492350 9 7 0 3.766343 4.199563 11.972100 10 6 0 3.039769 11.828152 5.583328 11 6 0 1.458935 12.232367 4.281676 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344648 4.379814 15 6 0 -1.369934 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110611 6.362688 10.063656 22 6 0 0.820004 5.786796 10.912808 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265874 5.345483 9.012167 25 6 0 1.325433 5.920784 8.171877 26 6 0 0.072054 9.645870 2.730913 27 6 0 1.188581 9.284522 1.974889 28 6 0 1.303364 9.709068 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885206 6.083313 33 1 0 0.800416 12.633038 3.523721 34 1 0 0.898002 7.980131 5.330227 35 1 0 -2.210839 8.979668 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020702 6.776035 10.485695 38 1 0 0.630807 5.739483 11.979770 39 1 0 3.190804 4.948453 8.607670 40 1 0 1.513913 5.969639 7.105313 41 1 0 1.961098 8.671641 2.422042 42 1 0 0.462830 10.805711 -0.986428 43 1 0 -1.565314 11.471707 0.356968 44 1 0 -0.941790 11.087788 4.836461 45 1 0 -0.251482 10.115236 6.146728 46 1 0 -0.490352 6.497011 3.635663 47 1 0 -2.265418 6.519784 3.637636 48 1 0 -1.371623 7.427557 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447158 3.883777 5.610026 2.852691 0.000000 6 N 5.939289 5.185769 6.194626 3.086517 1.350509 7 N 7.633137 5.325281 5.678063 4.516452 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010798 10.179478 10 C 7.219428 5.844015 6.182425 4.074443 2.083233 11 C 6.595988 4.017813 5.281638 3.827849 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439855 3.848551 15 C 3.715527 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927837 18 C 2.543212 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976193 9.179788 20 C 3.982842 7.642768 9.471576 4.748526 6.060817 21 C 4.699232 8.734581 10.828700 6.071178 7.054582 22 C 6.073791 9.959856 11.624014 6.958093 7.965363 23 C 6.764639 10.225720 11.203590 6.762862 8.012619 24 C 6.297183 9.316315 9.898064 5.606438 7.152806 25 C 4.981852 7.997009 8.961784 4.468582 6.129249 26 C 5.268037 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800009 4.714667 31 C 5.611594 1.354404 4.068872 3.688158 3.682271 32 H 8.007338 6.918982 6.822176 4.796761 3.125431 33 H 6.776548 3.411446 5.104304 4.321753 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851350 37 H 4.423416 8.746480 11.360315 6.573823 7.304386 38 H 6.770045 10.822211 12.672823 7.979118 8.813139 39 H 7.122443 9.754994 9.734841 5.794631 7.480916 40 H 4.926433 7.376981 7.951927 3.621686 5.633285 41 H 6.560959 4.513716 2.589530 2.251253 3.783077 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443743 44 H 4.150520 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651658 5.471226 2.630916 5.190208 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611362 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195198 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976958 0.000000 11 C 2.203530 1.322417 5.676941 11.357496 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364903 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991812 17 C 6.039415 8.044845 2.306741 7.760519 7.355079 18 C 5.253640 7.379257 1.378673 6.862442 6.561253 19 C 8.261960 10.414768 6.486625 1.163221 9.128204 20 C 5.644370 7.883929 2.462906 5.393102 6.870756 21 C 6.556425 8.807995 3.732666 4.832395 7.737540 22 C 7.281665 9.533457 4.877861 3.510317 8.356356 23 C 7.207972 9.424023 5.089848 2.592209 8.192292 24 C 6.386215 8.563565 4.252124 3.510804 7.374337 25 C 5.553140 7.755993 2.871228 4.833460 6.673570 26 C 4.022949 4.382451 4.426895 11.345024 4.658966 27 C 4.396854 4.502871 5.181689 11.508514 4.787252 28 C 5.482416 5.080283 6.531169 12.821386 5.634382 29 C 6.175037 5.529953 7.207921 13.914756 6.305149 30 C 5.915512 5.427862 6.690447 13.789892 6.207718 31 C 4.908444 4.873112 5.365948 12.571721 5.433838 32 H 2.101074 2.151185 6.371512 9.685060 1.081949 33 H 3.232397 2.149346 6.170076 12.300216 3.147146 34 H 3.262998 5.058656 1.906681 8.162999 4.411178 35 H 5.086795 6.131015 3.322074 10.947747 6.144431 36 H 6.909618 8.932972 3.350806 7.717455 8.208696 37 H 6.923286 9.125795 4.073571 5.635903 8.126778 38 H 8.111498 10.342260 5.835941 3.493278 9.153658 39 H 6.646505 8.714851 4.891956 3.494492 7.516628 40 H 5.143524 7.243531 2.525531 5.647320 6.242343 41 H 4.188429 4.577606 4.923454 10.698691 4.595739 42 H 7.122883 6.256770 8.280926 14.915691 7.130757 43 H 6.712477 6.093365 7.452643 14.704487 6.974861 44 H 3.262902 3.954969 4.085790 10.978684 4.118102 45 H 2.525563 4.187328 2.767145 9.223506 3.752844 46 H 5.648033 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546510 7.753032 48 H 6.086542 6.954891 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214629 4.789582 4.817666 3.915578 4.672500 18 C 6.681403 4.387825 4.270032 3.670743 4.346644 19 C 10.395018 8.971957 8.927801 8.919858 9.263329 20 C 7.400796 5.369045 5.282674 4.933505 5.478243 21 C 8.387366 6.411942 6.528224 6.146273 6.769013 22 C 9.269603 7.492035 7.594787 7.344567 7.885156 23 C 9.276113 7.683369 7.628820 7.543308 7.934235 24 C 8.393919 6.839674 6.597725 6.598998 6.872928 25 C 7.415361 5.641203 5.342535 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538029 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415384 2.666159 1.923663 2.470062 3.065415 35 H 4.905732 2.736073 2.168891 1.093359 2.154218 36 H 8.131715 5.747488 5.876957 4.951734 5.671626 37 H 8.626125 6.565036 6.820626 6.312881 7.046719 38 H 10.104653 8.352787 8.556336 8.275263 8.863510 39 H 8.646907 7.296817 6.938833 7.074679 7.214808 40 H 6.870060 5.155187 4.626929 4.613643 4.791261 41 H 4.048354 3.828854 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012785 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091910 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097341 31 C 4.534389 6.862921 6.616153 11.491486 7.769959 32 H 6.778150 7.957513 7.075130 8.929947 7.175040 33 H 5.731467 7.623099 7.225668 11.307618 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671978 13.627038 9.876253 44 H 3.379671 5.139485 5.008739 9.885168 6.130635 45 H 2.556775 3.927372 3.540335 8.132685 4.485848 46 H 2.766980 4.796042 4.187496 8.573710 5.083855 47 H 2.690401 4.482069 4.395357 9.435932 5.582072 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036278 9.077185 9.030879 7.922142 6.712028 27 C 8.697883 9.605016 9.358668 8.136331 7.052384 28 C 10.081129 10.988221 10.717046 9.472514 8.413213 29 C 10.846602 11.853374 11.708248 10.518013 9.377274 30 C 10.332289 11.439228 11.457122 10.361440 9.131451 31 C 8.978969 10.109921 10.189647 9.146658 7.884821 32 H 7.951003 8.403066 8.135504 7.371901 6.861249 33 H 9.105932 10.073232 10.138287 9.240079 8.181403 34 H 5.102820 5.998500 5.846028 4.729601 3.535333 35 H 6.804431 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247272 9.039774 8.662335 7.388232 6.405614 42 H 11.923659 12.919322 12.745113 11.534165 10.415428 43 H 11.065172 12.224308 12.324940 11.274799 10.012091 44 H 7.095139 8.253873 8.567166 7.791001 6.554634 45 H 5.426213 6.526790 6.825637 6.107239 4.917451 46 H 6.440601 7.428208 7.307459 6.150577 4.919995 47 H 6.779499 7.936323 8.091870 7.127214 5.814839 48 H 7.831909 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626976 5.615434 6.434925 7.196465 7.206196 33 H 3.175253 3.709733 4.123629 4.110888 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340667 9.143701 10.514334 11.166395 10.527589 38 H 10.055517 10.629020 12.014597 12.850491 12.390235 39 H 8.144237 8.173382 9.454826 10.592492 10.577929 40 H 5.893133 6.116825 7.454641 8.467372 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042226 4.992247 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762340 8.544097 5.215459 5.207898 37 H 9.150526 8.406403 9.278472 5.631174 6.818199 38 H 11.044685 9.158231 10.911216 7.021988 8.942648 39 H 9.440830 7.425752 9.519103 5.018928 8.084033 40 H 7.126596 6.496688 7.598537 2.751791 5.630510 41 H 3.369662 5.280066 4.272416 3.172680 4.523885 42 H 3.390750 7.977524 4.877964 6.933499 6.066762 43 H 2.136516 7.994225 4.119915 6.556854 4.579256 44 H 2.813417 5.156331 2.673269 3.645020 2.556163 45 H 4.109556 4.603393 3.784968 2.558645 3.023074 46 H 4.246819 7.427317 6.271319 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873591 2.512081 48 H 3.062080 7.887296 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803803 10.085504 7.323680 5.425294 42 H 11.096166 12.249440 13.921824 11.567023 9.485180 43 H 9.734941 11.177525 13.144234 11.543292 9.235505 44 H 6.030365 7.107130 9.061142 8.306129 6.113396 45 H 4.832731 5.528888 7.345069 6.678414 4.606678 46 H 5.806958 6.876196 8.453105 6.377287 4.041494 47 H 5.372179 6.964977 8.864999 7.545905 5.158565 48 H 6.702979 8.111888 9.923968 8.087160 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904674 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610425345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000018 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000064 0.000000769 0.000000326 2 9 0.000000312 0.000001117 0.000000691 3 9 -0.000000479 0.000000318 -0.000000143 4 8 -0.000000156 -0.000000055 -0.000000157 5 7 0.000000738 -0.000000078 0.000000286 6 7 0.000000844 -0.000000669 0.000000209 7 7 0.000000993 -0.000000538 0.000000372 8 7 -0.000000282 0.000000071 -0.000000048 9 7 -0.000000459 -0.000002046 -0.000001209 10 6 0.000000970 -0.000000830 0.000000189 11 6 0.000000952 -0.000000093 0.000000463 12 6 0.000000488 0.000000113 0.000000374 13 6 0.000000061 0.000000384 0.000000124 14 6 -0.000000212 0.000000662 0.000000202 15 6 -0.000000643 0.000000816 -0.000000006 16 6 -0.000000016 0.000000464 0.000000098 17 6 0.000000022 0.000000301 0.000000104 18 6 -0.000000112 -0.000000064 -0.000000030 19 6 -0.000000084 -0.000001905 -0.000000748 20 6 -0.000000193 -0.000000475 -0.000000254 21 6 -0.000000036 -0.000000591 -0.000000430 22 6 -0.000000189 -0.000000981 -0.000000484 23 6 -0.000000445 -0.000001228 -0.000000820 24 6 -0.000000462 -0.000001140 -0.000000979 25 6 -0.000000469 -0.000000733 -0.000000545 26 6 -0.000000032 0.000000529 0.000000235 27 6 -0.000000229 0.000000340 -0.000000006 28 6 -0.000000290 0.000000491 0.000000129 29 6 -0.000000135 0.000000907 0.000000308 30 6 0.000000081 0.000001103 0.000000494 31 6 0.000000125 0.000000903 0.000000523 32 1 0.000001065 -0.000001168 0.000000076 33 1 0.000000949 0.000000174 0.000000647 34 1 -0.000000191 -0.000000159 -0.000000123 35 1 -0.000000050 0.000000963 0.000000402 36 1 0.000000067 0.000000306 0.000000170 37 1 0.000000171 -0.000000415 -0.000000111 38 1 0.000000074 -0.000001161 -0.000000465 39 1 -0.000000608 -0.000001394 -0.000000949 40 1 -0.000000541 -0.000000633 -0.000000574 41 1 -0.000000356 0.000000036 -0.000000202 42 1 -0.000000180 0.000001029 0.000000362 43 1 0.000000182 0.000001400 0.000000740 44 1 0.000000666 0.000000479 0.000000557 45 1 0.000000549 0.000000068 0.000000373 46 1 -0.000000841 0.000000546 -0.000000233 47 1 -0.000000834 0.000001057 0.000000012 48 1 -0.000000721 0.000001011 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000043 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= 1.05D-11 DEPred=-7.72D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.57660863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 -0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 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3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.646565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391729 9.344676 -0.041137 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110807 11.214839 5.090538 6 7 0 2.125983 10.941474 5.938220 7 7 0 2.680485 12.652129 4.565146 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766334 4.199549 11.972101 10 6 0 3.039759 11.828168 5.583317 11 6 0 1.458905 12.232389 4.281690 12 6 0 -0.109656 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369922 7.119543 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981155 4.681598 11.262027 20 6 0 0.123594 6.433523 8.681910 21 6 0 -0.110588 6.362736 10.063661 22 6 0 0.820025 5.786841 10.912814 23 6 0 2.016295 5.273465 10.389818 24 6 0 2.265847 5.345426 9.012160 25 6 0 1.325409 5.920730 8.171870 26 6 0 0.072059 9.645870 2.730914 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709078 0.659854 29 6 0 0.339655 10.492829 0.044276 30 6 0 -0.778886 10.860406 0.785720 31 6 0 -0.891557 10.436085 2.100027 32 1 0 3.997560 11.885224 6.083292 33 1 0 0.800373 12.633065 3.523750 34 1 0 0.898006 7.980126 5.330226 35 1 0 -2.210836 8.979657 4.144127 36 1 0 -2.733847 7.070070 8.960988 37 1 0 -1.020657 6.776126 10.485703 38 1 0 0.630847 5.739568 11.979781 39 1 0 3.190758 4.948354 8.607659 40 1 0 1.513871 5.969547 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462839 10.805721 -0.986423 43 1 0 -1.565312 11.471706 0.356970 44 1 0 -0.941797 11.087775 4.836466 45 1 0 -0.251481 10.115227 6.146731 46 1 0 -0.490339 6.497005 3.635661 47 1 0 -2.265405 6.519774 3.637627 48 1 0 -1.371607 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447148 3.883771 5.610023 2.852697 0.000000 6 N 5.939289 5.185762 6.194602 3.086512 1.350509 7 N 7.633126 5.325269 5.678069 4.516469 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385325 9 N 9.349188 12.699402 13.140767 9.010800 10.179491 10 C 7.219425 5.844004 6.182407 4.074448 2.083232 11 C 6.595972 4.017802 5.281655 3.827868 1.345665 12 C 4.088682 3.015326 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268816 17 C 1.714619 6.346595 9.525984 4.976860 5.927829 18 C 2.543211 6.359073 8.775229 4.071883 5.348031 19 C 8.188816 11.582905 12.241455 7.976195 9.179799 20 C 3.982842 7.642765 9.471578 4.748526 6.060819 21 C 4.699233 8.734562 10.828688 6.071162 7.054549 22 C 6.073791 9.959840 11.624004 6.958079 7.965338 23 C 6.764638 10.225718 11.203594 6.762863 8.012628 24 C 6.297180 9.316327 9.898083 5.606456 7.152849 25 C 4.981849 7.997022 8.961803 4.468603 6.129294 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931965 2.343692 3.610253 4.800010 4.714661 31 C 5.611589 1.354404 4.068872 3.688158 3.682265 32 H 8.007340 6.918971 6.822148 4.796763 3.125431 33 H 6.776526 3.411435 5.104345 4.321779 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250554 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851340 37 H 4.423418 8.746446 11.360290 6.573793 7.304322 38 H 6.770047 10.822187 12.672805 7.979097 8.813094 39 H 7.122440 9.755018 9.734873 5.794662 7.480987 40 H 4.926427 7.377008 7.951962 3.621731 5.633366 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994216 6.125087 43 H 7.374414 2.555528 4.510091 5.769582 5.443736 44 H 4.150501 2.316473 6.159691 3.361969 2.072169 45 H 3.497452 3.846192 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190211 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453174 6.446449 0.000000 9 N 9.195218 11.291066 7.632473 0.000000 10 C 1.321805 1.358184 5.750365 9.976988 0.000000 11 C 2.203530 1.322417 5.676950 11.357516 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297843 4.422842 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733746 15 C 5.743678 6.945896 3.172144 10.364899 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039417 8.044838 2.306741 7.760518 7.355080 18 C 5.253647 7.379261 1.378673 6.862442 6.561261 19 C 8.261978 10.414796 6.486625 1.163221 9.128233 20 C 5.644380 7.883940 2.462905 5.393102 6.870771 21 C 6.556398 8.807963 3.732662 4.832395 7.737513 22 C 7.281644 9.533434 4.877858 3.510317 8.356337 23 C 7.207987 9.424046 5.089847 2.592210 8.192317 24 C 6.386269 8.563631 4.252127 3.510804 7.374405 25 C 5.553196 7.756057 2.871233 4.833460 6.673636 26 C 4.022935 4.382452 4.426895 11.345026 4.658956 27 C 4.396834 4.502878 5.181691 11.508518 4.787240 28 C 5.482394 5.080285 6.531171 12.821390 5.634365 29 C 6.175017 5.529948 7.207921 13.914759 6.305130 30 C 5.915496 5.427852 6.690447 13.789894 6.207701 31 C 4.908431 4.873104 5.365947 12.571722 5.433824 32 H 2.101074 2.151185 6.371527 9.685099 1.081949 33 H 3.232397 2.149346 6.170082 12.300234 3.147146 34 H 3.262999 5.058675 1.906683 8.163000 4.411188 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909620 8.932962 3.350806 7.717451 8.208695 37 H 6.923227 9.125725 4.073562 5.635904 8.126715 38 H 8.111456 10.342212 5.835936 3.493279 9.153615 39 H 6.646588 8.714955 4.891962 3.494491 7.516733 40 H 5.143619 7.243637 2.525540 5.647321 6.242451 41 H 4.188409 4.577619 4.923457 10.698696 4.595730 42 H 7.122862 6.256764 8.280927 14.915694 7.130736 43 H 6.712463 6.093351 7.452642 14.704488 6.974843 44 H 3.262904 3.954965 4.085784 10.978682 4.118101 45 H 2.525569 4.187327 2.767144 9.223504 3.752847 46 H 5.648028 6.985959 2.990061 9.638143 6.684029 47 H 6.642925 7.932711 3.470416 10.546505 7.753033 48 H 6.086533 6.954895 4.179173 11.326852 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915579 4.672506 18 C 6.681402 4.387817 4.270030 3.670743 4.346645 19 C 10.395037 8.971957 8.927802 8.919857 9.263325 20 C 7.400800 5.369040 5.282672 4.933504 5.478243 21 C 8.387331 6.411909 6.528206 6.146267 6.769018 22 C 9.269577 7.492008 7.594772 7.344562 7.885159 23 C 9.276127 7.683367 7.628820 7.543307 7.934231 24 C 8.393972 6.839698 6.597741 6.599001 6.872918 25 C 7.415414 5.641230 5.342553 5.237038 5.562481 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655184 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858609 3.601943 4.874274 5.925682 34 H 4.415402 2.666160 1.923664 2.470061 3.065413 35 H 4.905730 2.736074 2.168891 1.093359 2.154217 36 H 8.131699 5.747475 5.876953 4.951735 5.671632 37 H 8.626054 6.564979 6.820594 6.312870 7.046728 38 H 10.104604 8.352746 8.556313 8.275256 8.863516 39 H 8.646992 7.296861 6.938861 7.074686 7.214793 40 H 6.870151 5.155242 4.626966 4.613651 4.791242 41 H 4.048376 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012778 5.081097 4.701141 5.099710 5.346364 44 H 2.716853 1.091089 2.189667 2.811059 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091923 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717685 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491487 7.769957 32 H 6.778158 7.957520 7.075143 8.929984 7.175060 33 H 5.731464 7.623080 7.225662 11.307633 8.093144 34 H 2.422941 4.172673 3.157569 7.099722 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828994 2.741412 2.729874 4.583037 2.163414 38 H 6.866378 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787642 8.671975 13.627038 9.876250 44 H 3.379662 5.139467 5.008727 9.885165 6.130626 45 H 2.556774 3.927360 3.540327 8.132682 4.485840 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482079 4.395360 9.435928 5.582073 48 H 3.436364 5.706835 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030880 7.922158 6.712045 27 C 8.697868 9.605004 9.358670 8.136348 7.052403 28 C 10.081115 10.988210 10.717048 9.472531 8.413231 29 C 10.846587 11.853362 11.708250 10.518029 9.377290 30 C 10.332272 11.439214 11.457122 10.361454 9.131466 31 C 8.978951 10.109906 10.189646 9.146672 7.884837 32 H 7.950981 8.403052 8.135536 7.371979 6.861323 33 H 9.105894 10.073203 10.138297 9.240127 8.181450 34 H 5.102805 5.998488 5.846029 4.729617 3.535353 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932183 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662338 7.388251 6.405634 42 H 11.923644 12.919310 12.745114 11.534181 10.415445 43 H 11.065154 12.224293 12.324939 11.274813 10.012105 44 H 7.095102 8.253843 8.567161 7.791020 6.554655 45 H 5.426175 6.526760 6.825632 6.107261 4.917476 46 H 6.440607 7.428212 7.307455 6.150564 4.919981 47 H 6.779513 7.936334 8.091867 7.127197 5.814821 48 H 7.831911 8.934951 8.934949 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626962 5.615415 6.434900 7.196440 7.206175 33 H 3.175274 3.709767 4.123665 4.110914 3.623974 34 H 3.195828 3.611672 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340636 9.143673 10.514306 11.166366 10.527558 38 H 10.055495 10.629000 12.014577 12.850470 12.390212 39 H 8.144266 8.173413 9.454857 10.592521 10.577956 40 H 5.893168 6.116862 7.454675 8.467404 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470693 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042235 4.992267 0.000000 35 H 2.835494 7.123683 4.774897 3.474305 0.000000 36 H 7.861099 8.762345 8.544073 5.215457 5.207899 37 H 9.150494 8.406344 9.278398 5.631148 6.818186 38 H 11.044661 9.158190 10.911165 7.021970 8.942641 39 H 9.440856 7.425869 9.519183 5.018955 8.084042 40 H 7.126627 6.496803 7.598622 2.751837 5.630519 41 H 3.369662 5.280050 4.272455 3.172681 4.523886 42 H 3.390750 7.977496 4.877989 6.933499 6.066760 43 H 2.136516 7.994204 4.119917 6.556854 4.579253 44 H 2.813418 5.156332 2.673257 3.645019 2.556160 45 H 4.109557 4.603398 3.784962 2.558643 3.023080 46 H 4.246823 7.427317 6.271339 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887289 5.749836 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803778 10.085485 7.323714 5.425335 42 H 11.096164 12.249411 13.921803 11.567052 9.485211 43 H 9.734937 11.177493 13.144210 11.543317 9.235533 44 H 6.030347 7.107068 9.061098 8.306166 6.113442 45 H 4.832718 5.528825 7.345024 6.678454 4.606732 46 H 5.806964 6.876207 8.453112 6.377268 4.041468 47 H 5.372190 6.965002 8.865017 7.545878 5.158530 48 H 6.702985 8.111893 9.923972 8.087148 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566480 7.202008 6.089951 1.771774 0.000000 46 H 3.494500 6.390402 6.054175 4.766646 4.410674 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608492847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000029 0.000007 -0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000073 0.000000750 0.000000359 2 9 0.000000329 0.000001123 0.000000679 3 9 -0.000000481 0.000000301 -0.000000123 4 8 -0.000000167 -0.000000058 -0.000000043 5 7 0.000000819 -0.000000264 0.000000455 6 7 0.000000611 -0.000000532 0.000000079 7 7 0.000001212 -0.000000521 0.000000381 8 7 -0.000000106 0.000000056 -0.000000077 9 7 -0.000000362 -0.000002107 -0.000001132 10 6 0.000000999 -0.000000781 0.000000202 11 6 0.000000816 -0.000000199 0.000000441 12 6 0.000000554 0.000000320 0.000000379 13 6 -0.000000021 0.000000219 0.000000207 14 6 -0.000000166 0.000000682 0.000000166 15 6 -0.000000718 0.000000848 -0.000000016 16 6 -0.000000276 0.000000480 0.000000178 17 6 -0.000000049 0.000000302 0.000000153 18 6 -0.000000127 0.000000004 -0.000000189 19 6 -0.000000566 -0.000001597 -0.000001151 20 6 -0.000000179 -0.000000469 -0.000000402 21 6 -0.000000004 -0.000000679 -0.000000182 22 6 -0.000000042 -0.000001081 -0.000000521 23 6 -0.000000189 -0.000001363 -0.000000758 24 6 -0.000000445 -0.000001159 -0.000000622 25 6 -0.000000372 -0.000000722 -0.000000565 26 6 -0.000000028 0.000000531 0.000000197 27 6 -0.000000247 0.000000313 0.000000047 28 6 -0.000000276 0.000000544 -0.000000011 29 6 -0.000000136 0.000000879 0.000000347 30 6 0.000000047 0.000001095 0.000000591 31 6 0.000000111 0.000000922 0.000000417 32 1 0.000001071 -0.000001176 0.000000085 33 1 0.000000953 0.000000199 0.000000599 34 1 -0.000000155 -0.000000113 -0.000000233 35 1 -0.000000026 0.000000958 0.000000419 36 1 -0.000000014 0.000000326 0.000000149 37 1 0.000000132 -0.000000468 -0.000000104 38 1 0.000000023 -0.000001176 -0.000000527 39 1 -0.000000643 -0.000001321 -0.000000977 40 1 -0.000000505 -0.000000608 -0.000000571 41 1 -0.000000356 0.000000020 -0.000000173 42 1 -0.000000180 0.000001033 0.000000358 43 1 0.000000201 0.000001397 0.000000732 44 1 0.000000666 0.000000461 0.000000644 45 1 0.000000557 0.000000041 0.000000295 46 1 -0.000000812 0.000000537 -0.000000219 47 1 -0.000000806 0.000001063 0.000000005 48 1 -0.000000717 0.000000990 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000043 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -3.77D-11 DEPred=-1.65D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.91811001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.861541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979603 6.699427 2 9 0 -1.992928 10.817317 2.789999 3 9 0 2.391716 9.344658 -0.041143 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110817 11.214835 5.090537 6 7 0 2.125980 10.941474 5.938237 7 7 0 2.680518 12.652098 4.565138 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972100 10 6 0 3.039770 11.828151 5.583329 11 6 0 1.458937 12.232366 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362685 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265875 5.345487 9.012168 25 6 0 1.325434 5.920787 8.171877 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885206 6.083315 33 1 0 0.800419 12.633036 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020704 6.776029 10.485695 38 1 0 0.630805 5.739478 11.979769 39 1 0 3.190807 4.948459 8.607671 40 1 0 1.513916 5.969644 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462830 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447158 3.883778 5.610027 2.852691 0.000000 6 N 5.939288 5.185770 6.194628 3.086518 1.350509 7 N 7.633137 5.325282 5.678062 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010798 10.179478 10 C 7.219427 5.844016 6.182426 4.074443 2.083232 11 C 6.595988 4.017814 5.281636 3.827847 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715527 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525982 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582906 12.241450 7.976193 9.179787 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203590 6.762862 8.012619 24 C 6.297183 9.316314 9.898063 5.606437 7.152804 25 C 4.981852 7.997008 8.961783 4.468581 6.129247 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918983 6.822178 4.796761 3.125431 33 H 6.776550 3.411447 5.104301 4.321751 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746482 11.360316 6.573825 7.304390 38 H 6.770045 10.822213 12.672824 7.979120 8.813142 39 H 7.122443 9.754993 9.734839 5.794629 7.480912 40 H 4.926433 7.376979 7.951924 3.621683 5.633280 41 H 6.560959 4.513716 2.589530 2.251253 3.783077 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651657 5.471226 2.630916 5.190208 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611362 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195198 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976956 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044845 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261959 10.414767 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393103 6.870755 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877861 3.510317 8.356357 23 C 7.207971 9.424021 5.089848 2.592209 8.192291 24 C 6.386212 8.563560 4.252124 3.510804 7.374333 25 C 5.553136 7.755989 2.871228 4.833460 6.673565 26 C 4.022950 4.382451 4.426895 11.345025 4.658967 27 C 4.396855 4.502871 5.181689 11.508514 4.787254 28 C 5.482417 5.080283 6.531169 12.821386 5.634384 29 C 6.175038 5.529954 7.207921 13.914756 6.305151 30 C 5.915514 5.427863 6.690447 13.789892 6.207719 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371511 9.685058 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262998 5.058655 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932972 3.350806 7.717456 8.208695 37 H 6.923289 9.125800 4.073572 5.635902 8.126781 38 H 8.111500 10.342263 5.835941 3.493278 9.153661 39 H 6.646500 8.714844 4.891956 3.494492 7.516622 40 H 5.143519 7.243524 2.525530 5.647320 6.242337 41 H 4.188431 4.577605 4.923454 10.698691 4.595740 42 H 7.122884 6.256771 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086543 6.954890 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395018 8.971957 8.927801 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885155 23 C 9.276112 7.683369 7.628821 7.543309 7.934235 24 C 8.393916 6.839673 6.597724 6.598998 6.872929 25 C 7.415358 5.641202 5.342534 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666159 1.923663 2.470061 3.065416 35 H 4.905732 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747488 5.876957 4.951734 5.671625 37 H 8.626129 6.565040 6.820628 6.312882 7.046718 38 H 10.104656 8.352790 8.556337 8.275263 8.863509 39 H 8.646902 7.296815 6.938832 7.074679 7.214808 40 H 6.870054 5.155184 4.626927 4.613643 4.791262 41 H 4.048353 3.828854 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056582 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764677 2.452393 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290126 6.762854 27 C 4.871987 7.236015 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929945 7.175039 33 H 5.731467 7.623100 7.225668 11.307617 8.093144 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139486 5.008740 9.885169 6.130636 45 H 2.556775 3.927372 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573710 5.083855 47 H 2.690400 4.482069 4.395357 9.435932 5.582072 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605016 9.358668 8.136330 7.052383 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708248 10.518012 9.377273 30 C 10.332290 11.439229 11.457122 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884821 32 H 7.951004 8.403067 8.135502 7.371896 6.861244 33 H 9.105935 10.073234 10.138286 9.240076 8.181400 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388230 6.405612 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567166 7.791000 6.554633 45 H 5.426215 6.526792 6.825638 6.107238 4.917449 46 H 6.440600 7.428208 7.307459 6.150578 4.919996 47 H 6.779498 7.936322 8.091870 7.127215 5.814840 48 H 7.831908 8.934950 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175251 3.709730 4.123626 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144236 8.173380 9.454824 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762338 8.544098 5.215459 5.207898 37 H 9.150528 8.406406 9.278477 5.631176 6.818200 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440828 7.425745 9.519099 5.018927 8.084033 40 H 7.126595 6.496681 7.598532 2.751789 5.630510 41 H 3.369662 5.280068 4.272413 3.172680 4.523885 42 H 3.390750 7.977527 4.877962 6.933499 6.066762 43 H 2.136516 7.994227 4.119914 6.556854 4.579256 44 H 2.813417 5.156331 2.673270 3.645020 2.556163 45 H 4.109556 4.603392 3.784968 2.558645 3.023074 46 H 4.246819 7.427317 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512081 48 H 3.062080 7.887297 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323679 5.425292 42 H 11.096166 12.249441 13.921825 11.567021 9.485178 43 H 9.734942 11.177527 13.144235 11.543290 9.235504 44 H 6.030366 7.107134 9.061145 8.306127 6.113394 45 H 4.832731 5.528892 7.345072 6.678412 4.606676 46 H 5.806958 6.876195 8.453104 6.377288 4.041496 47 H 5.372179 6.964975 8.864997 7.545906 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610526788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000031 -0.000008 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2425 591. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000013 0.000000742 0.000000336 2 9 0.000000300 0.000001119 0.000000697 3 9 -0.000000498 0.000000327 -0.000000133 4 8 -0.000000124 -0.000000053 -0.000000210 5 7 0.000000515 0.000000016 0.000000095 6 7 0.000001105 -0.000000782 0.000000457 7 7 0.000000773 -0.000000692 0.000000412 8 7 -0.000000184 0.000000049 -0.000000086 9 7 -0.000000376 -0.000002097 -0.000001131 10 6 0.000000972 -0.000000712 0.000000065 11 6 0.000001262 0.000000113 0.000000440 12 6 0.000000388 -0.000000042 0.000000353 13 6 0.000000088 0.000000407 0.000000127 14 6 -0.000000203 0.000000648 0.000000221 15 6 -0.000000628 0.000000810 0.000000001 16 6 -0.000000174 0.000000538 -0.000000006 17 6 0.000000012 0.000000323 0.000000046 18 6 -0.000000212 -0.000000105 0.000000179 19 6 -0.000000431 -0.000001694 -0.000001070 20 6 -0.000000192 -0.000000465 -0.000000248 21 6 -0.000000018 -0.000000599 -0.000000394 22 6 0.000000011 -0.000001062 -0.000000560 23 6 -0.000000336 -0.000001297 -0.000000684 24 6 -0.000000483 -0.000001168 -0.000000780 25 6 -0.000000403 -0.000000779 -0.000000522 26 6 -0.000000016 0.000000524 0.000000253 27 6 -0.000000187 0.000000337 -0.000000056 28 6 -0.000000301 0.000000487 0.000000150 29 6 -0.000000120 0.000000899 0.000000314 30 6 0.000000104 0.000001103 0.000000450 31 6 0.000000080 0.000000936 0.000000531 32 1 0.000001021 -0.000001188 0.000000070 33 1 0.000000941 0.000000137 0.000000683 34 1 -0.000000206 -0.000000176 -0.000000075 35 1 -0.000000052 0.000000967 0.000000403 36 1 0.000000098 0.000000305 0.000000161 37 1 0.000000161 -0.000000395 -0.000000121 38 1 0.000000058 -0.000001140 -0.000000506 39 1 -0.000000650 -0.000001377 -0.000000963 40 1 -0.000000554 -0.000000629 -0.000000614 41 1 -0.000000359 0.000000039 -0.000000200 42 1 -0.000000183 0.000001027 0.000000370 43 1 0.000000178 0.000001400 0.000000745 44 1 0.000000660 0.000000506 0.000000533 45 1 0.000000551 0.000000067 0.000000430 46 1 -0.000000842 0.000000546 -0.000000235 47 1 -0.000000838 0.000001059 0.000000015 48 1 -0.000000721 0.000001020 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000060 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= 3.96D-11 DEPred=-1.86D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.75162644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 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2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 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D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.073194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979605 6.699423 2 9 0 -1.992926 10.817307 2.790000 3 9 0 2.391734 9.344680 -0.041134 4 8 0 1.083769 8.428162 4.480962 5 7 0 1.110804 11.214842 5.090537 6 7 0 2.125985 10.941478 5.938213 7 7 0 2.680472 12.652142 4.565144 8 7 0 -0.489386 7.380076 6.492346 9 7 0 3.766329 4.199541 11.972101 10 6 0 3.039755 11.828177 5.583310 11 6 0 1.458893 12.232397 4.281692 12 6 0 -0.109656 10.439068 5.114311 13 6 0 -0.053137 9.196320 4.182763 14 6 0 -1.352556 8.344637 4.379809 15 6 0 -1.369917 7.119540 3.456019 16 6 0 -1.475386 7.895765 5.810362 17 6 0 -2.183653 7.277688 8.054405 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981151 4.681591 11.262026 20 6 0 0.123594 6.433521 8.681910 21 6 0 -0.110581 6.362749 10.063663 22 6 0 0.820030 5.786852 10.912816 23 6 0 2.016293 5.273460 10.389818 24 6 0 2.265838 5.345407 9.012159 25 6 0 1.325401 5.920713 8.171868 26 6 0 0.072061 9.645870 2.730915 27 6 0 1.188592 9.284530 1.974893 28 6 0 1.303377 9.709081 0.659856 29 6 0 0.339658 10.492831 0.044278 30 6 0 -0.778883 10.860406 0.785721 31 6 0 -0.891555 10.436084 2.100027 32 1 0 3.997559 11.885236 6.083280 33 1 0 0.800356 12.633074 3.523757 34 1 0 0.898008 7.980125 5.330227 35 1 0 -2.210834 8.979654 4.144125 36 1 0 -2.733846 7.070074 8.960989 37 1 0 -1.020645 6.776152 10.485706 38 1 0 0.630858 5.739590 11.979785 39 1 0 3.190743 4.948323 8.607656 40 1 0 1.513858 5.969520 7.105297 41 1 0 1.961111 8.671652 2.422047 42 1 0 0.462842 10.805724 -0.986421 43 1 0 -1.565310 11.471705 0.356971 44 1 0 -0.941800 11.087771 4.836468 45 1 0 -0.251479 10.115224 6.146732 46 1 0 -0.490334 6.497003 3.635663 47 1 0 -2.265400 6.519770 3.637626 48 1 0 -1.371601 7.427547 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927678 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447145 3.883767 5.610021 2.852700 0.000000 6 N 5.939291 5.185759 6.194593 3.086511 1.350510 7 N 7.633122 5.325262 5.678070 4.516476 2.192197 8 N 2.556047 5.270916 7.405868 2.760248 4.385329 9 N 9.349188 12.699403 13.140768 9.010801 10.179498 10 C 7.219425 5.843999 6.182399 4.074451 2.083232 11 C 6.595966 4.017796 5.281660 3.827876 1.345665 12 C 4.088678 3.015326 5.833803 2.422631 1.446345 13 C 4.036797 2.886203 4.882695 1.404117 2.500649 14 C 2.848753 3.008598 5.879161 2.439854 3.848552 15 C 3.715537 3.808569 5.597441 2.963710 5.059360 16 C 1.737196 4.233892 7.161982 2.932580 4.268817 17 C 1.714619 6.346592 9.525984 4.976860 5.927828 18 C 2.543211 6.359071 8.775230 4.071883 5.348033 19 C 8.188815 11.582905 12.241456 7.976195 9.179806 20 C 3.982842 7.642764 9.471579 4.748526 6.060823 21 C 4.699233 8.734557 10.828685 6.071158 7.054543 22 C 6.073792 9.959836 11.624001 6.958076 7.965334 23 C 6.764637 10.225718 11.203595 6.762864 8.012634 24 C 6.297179 9.316331 9.898088 5.606462 7.152866 25 C 4.981848 7.997026 8.961809 4.468610 6.129311 26 C 5.268033 2.374853 3.627100 2.359879 3.018025 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595434 4.078148 1.344878 4.036066 4.683518 29 C 7.844184 3.617350 2.352990 4.949820 5.155647 30 C 6.931963 2.343692 3.610253 4.800010 4.714657 31 C 5.611587 1.354404 4.068872 3.688158 3.682262 32 H 8.007342 6.918965 6.822137 4.796765 3.125431 33 H 6.776516 3.411428 5.104358 4.321788 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250558 35 H 2.845899 2.293056 6.231634 3.357381 4.114006 36 H 2.448588 7.257535 10.605829 6.040632 6.851338 37 H 4.423419 8.746437 11.360283 6.573785 7.304307 38 H 6.770048 10.822181 12.672800 7.979091 8.813085 39 H 7.122439 9.755025 9.734882 5.794672 7.481011 40 H 4.926426 7.377016 7.951972 3.621744 5.633393 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597852 5.994216 6.125084 43 H 7.374412 2.555528 4.510091 5.769582 5.443731 44 H 4.150492 2.316474 6.159693 3.361969 2.072169 45 H 3.497450 3.846194 6.772739 2.721003 2.044633 46 H 4.208456 4.651661 5.471235 2.630913 5.190212 47 H 3.463501 4.388796 6.572845 3.945898 5.962668 48 H 4.611371 3.467380 4.882062 3.365826 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453180 6.446455 0.000000 9 N 9.195229 11.291083 7.632472 0.000000 10 C 1.321805 1.358184 5.750373 9.977006 0.000000 11 C 2.203531 1.322417 5.676954 11.357528 2.087277 12 C 2.435020 3.603345 3.376479 10.049092 3.473957 13 C 3.297841 4.422843 2.970392 10.011489 4.295834 14 C 4.612207 5.903750 2.477550 10.051254 5.733748 15 C 5.743677 6.945898 3.172143 10.364896 6.792778 16 C 4.718325 6.437767 1.305080 8.894081 5.991821 17 C 6.039421 8.044837 2.306741 7.760517 7.355084 18 C 5.253653 7.379266 1.378673 6.862441 6.561268 19 C 8.261989 10.414812 6.486624 1.163221 9.128249 20 C 5.644388 7.883948 2.462905 5.393101 6.870781 21 C 6.556396 8.807959 3.732660 4.832395 7.737512 22 C 7.281645 9.533434 4.877856 3.510317 8.356340 23 C 7.207998 9.424060 5.089847 2.592210 8.192332 24 C 6.386291 8.563658 4.252128 3.510803 7.374433 25 C 5.553218 7.756082 2.871234 4.833460 6.673663 26 C 4.022930 4.382451 4.426896 11.345027 4.658951 27 C 4.396827 4.502879 5.181692 11.508518 4.787235 28 C 5.482385 5.080284 6.531171 12.821390 5.634357 29 C 6.175008 5.529944 7.207922 13.914760 6.305121 30 C 5.915489 5.427845 6.690447 13.789894 6.207692 31 C 4.908426 4.873099 5.365947 12.571722 5.433818 32 H 2.101074 2.151185 6.371536 9.685122 1.081949 33 H 3.232397 2.149346 6.170085 12.300244 3.147145 34 H 3.263003 5.058683 1.906683 8.163000 4.411194 35 H 5.086797 6.131012 3.322074 10.947747 6.144430 36 H 6.909623 8.932960 3.350806 7.717450 8.208698 37 H 6.923215 9.125710 4.073560 5.635904 8.126702 38 H 8.111451 10.342204 5.835934 3.493278 9.153610 39 H 6.646618 8.714992 4.891963 3.494491 7.516771 40 H 5.143651 7.243673 2.525542 5.647321 6.242489 41 H 4.188402 4.577624 4.923458 10.698697 4.595726 42 H 7.122853 6.256758 8.280927 14.915695 7.130726 43 H 6.712456 6.093342 7.452642 14.704489 6.974834 44 H 3.262906 3.954963 4.085782 10.978682 4.118101 45 H 2.525571 4.187327 2.767144 9.223503 3.752849 46 H 5.648028 6.985963 2.990059 9.638139 6.684031 47 H 6.642926 7.932713 3.470414 10.546501 7.753034 48 H 6.086531 6.954896 4.179172 11.326848 6.993609 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393198 1.554156 0.000000 14 C 4.798808 2.543803 1.566103 0.000000 15 C 5.901289 3.918859 2.564192 1.534455 0.000000 16 C 5.454650 2.969528 2.522561 1.504346 2.481245 17 C 7.214614 4.789566 4.817661 3.915579 4.672507 18 C 6.681403 4.387815 4.270029 3.670742 4.346645 19 C 10.395047 8.971958 8.927802 8.919856 9.263322 20 C 7.400805 5.369039 5.282672 4.933504 5.478242 21 C 8.387324 6.411900 6.528201 6.146265 6.769018 22 C 9.269573 7.492001 7.594768 7.344560 7.885159 23 C 9.276136 7.683368 7.628820 7.543307 7.934229 24 C 8.393993 6.839706 6.597745 6.599002 6.872914 25 C 7.415433 5.641239 5.342558 5.237039 5.562477 26 C 3.319388 2.518484 1.525002 2.538029 2.997903 27 C 3.752906 3.588085 2.534632 3.622769 3.664272 28 C 4.416901 4.729875 3.809715 4.770088 4.655186 29 C 4.715343 5.090188 4.354571 5.125930 5.093301 30 C 4.371707 4.400237 3.851725 4.424440 4.633994 31 C 3.675732 3.114046 2.564712 3.127951 3.614832 32 H 3.132261 4.460887 5.220189 6.637875 7.643569 33 H 1.081054 2.858609 3.601947 4.874274 5.925685 34 H 4.415409 2.666160 1.923664 2.470061 3.065411 35 H 4.905728 2.736074 2.168892 1.093359 2.154217 36 H 8.131695 5.747471 5.876952 4.951735 5.671634 37 H 8.626037 6.564963 6.820585 6.312867 7.046730 38 H 10.104594 8.352735 8.556307 8.275254 8.863517 39 H 8.647022 7.296874 6.938870 7.074687 7.214787 40 H 6.870182 5.155258 4.626977 4.613653 4.791235 41 H 4.048383 3.828854 2.726278 3.862663 3.817578 42 H 5.548021 6.138495 5.438463 6.176491 6.056586 43 H 5.012773 5.081097 4.701141 5.099710 5.346365 44 H 2.716851 1.091089 2.189667 2.811057 4.223243 45 H 3.299420 1.091275 2.177361 2.733014 4.179110 46 H 6.091928 4.227434 2.788686 2.170468 1.092470 47 H 6.849766 4.710491 3.514996 2.171235 1.092975 48 H 5.883061 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371908 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722647 3.028508 2.502836 3.717684 1.403241 22 C 5.979254 4.406270 3.774370 2.452344 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944591 3.764675 2.452392 2.425338 25 C 4.161964 3.764126 2.486919 3.718334 1.402660 26 C 3.865288 6.247885 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519085 7.365226 28 C 6.126773 8.529385 7.903098 11.853126 8.744972 29 C 6.579275 8.992573 8.553282 12.906815 9.546380 30 C 5.875478 8.224538 7.967911 12.730616 9.097340 31 C 4.534387 6.862915 6.616149 11.491487 7.769957 32 H 6.778162 7.957525 7.075152 8.930005 7.175073 33 H 5.731463 7.623073 7.225661 11.307641 8.093146 34 H 2.422942 4.172673 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828992 2.741415 2.729874 4.583037 2.163413 38 H 6.866377 5.069105 4.648069 2.675522 3.408054 39 H 6.187489 5.883550 4.634031 2.675959 3.408625 40 H 3.784555 4.035306 2.687867 4.592396 2.152636 41 H 4.887964 7.130614 6.268948 9.752246 6.897216 42 H 7.643353 10.059200 9.629523 13.923769 10.616396 43 H 6.521879 8.787640 8.671974 13.627039 9.876250 44 H 3.379658 5.139460 5.008722 9.885165 6.130622 45 H 2.556774 3.927356 3.540324 8.132681 4.485838 46 H 2.766980 4.796049 4.187497 8.573701 5.083852 47 H 2.690403 4.482082 4.395361 9.435925 5.582073 48 H 3.436365 5.706836 5.403154 10.241440 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036257 9.077167 9.030880 7.922163 6.712050 27 C 8.697864 9.605001 9.358671 8.136354 7.052409 28 C 10.081111 10.988207 10.717049 9.472536 8.413236 29 C 10.846583 11.853358 11.708251 10.518034 9.377295 30 C 10.332268 11.439210 11.457123 10.361459 9.131471 31 C 8.978946 10.109902 10.189646 9.146676 7.884841 32 H 7.950982 8.403058 8.135555 7.372011 6.861352 33 H 9.105886 10.073198 10.138304 9.240145 8.181467 34 H 5.102801 5.998485 5.846029 4.729622 3.535359 35 H 6.804424 8.074360 8.403163 7.546264 6.171287 36 H 2.932186 4.252801 5.275717 5.289039 4.291996 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247256 9.039761 8.662339 7.388257 6.405641 42 H 11.923640 12.919306 12.745115 11.534186 10.415450 43 H 11.065150 12.224289 12.324939 11.274817 10.012109 44 H 7.095091 8.253834 8.567159 7.791026 6.554661 45 H 5.426165 6.526752 6.825632 6.107267 4.917484 46 H 6.440607 7.428211 7.307451 6.150558 4.919976 47 H 6.779517 7.936336 8.091865 7.127191 5.814815 48 H 7.831912 8.934951 8.934947 7.822154 6.539941 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626957 5.615408 6.434889 7.196428 7.206165 33 H 3.175280 3.709779 4.123676 4.110920 3.623975 34 H 3.195828 3.611672 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002186 5.059986 4.106896 36 H 7.302168 8.312332 9.600642 10.033415 9.220819 37 H 8.340628 9.143666 10.514299 11.166358 10.527550 38 H 10.055489 10.628994 12.014572 12.850464 12.390206 39 H 8.144274 8.173422 9.454866 10.592530 10.577964 40 H 5.893178 6.116873 7.454685 8.467413 8.313512 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060393 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324187 3.653389 4.731835 5.436319 5.219647 47 H 4.007287 4.726377 5.636930 5.956819 5.402242 48 H 2.666389 3.192215 3.926272 4.231997 3.842710 31 32 33 34 35 31 C 0.000000 32 H 6.470686 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042241 4.992275 0.000000 35 H 2.835493 7.123684 4.774893 3.474305 0.000000 36 H 7.861098 8.762351 8.544065 5.215457 5.207899 37 H 9.150485 8.406334 9.278379 5.631141 6.818183 38 H 11.044655 9.158188 10.911153 7.021965 8.942639 39 H 9.440864 7.425913 9.519210 5.018963 8.084044 40 H 7.126636 6.496844 7.598649 2.751850 5.630522 41 H 3.369662 5.280044 4.272468 3.172681 4.523886 42 H 3.390750 7.977483 4.877995 6.933499 6.066760 43 H 2.136516 7.994194 4.119914 6.556854 4.579253 44 H 2.813419 5.156332 2.673253 3.645018 2.556158 45 H 4.109558 4.603399 3.784960 2.558642 3.023083 46 H 4.246824 7.427318 6.271345 2.645504 3.063039 47 H 4.425966 8.601982 6.839906 3.873588 2.512080 48 H 3.062084 7.887287 5.749840 3.741397 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312188 0.000000 38 H 4.712170 2.456459 0.000000 39 H 6.302969 4.960223 4.307014 0.000000 40 H 4.764220 4.301340 4.959152 2.472219 0.000000 41 H 8.207645 8.803771 10.085480 7.323723 5.425346 42 H 11.096164 12.249403 13.921797 11.567060 9.485220 43 H 9.734935 11.177484 13.144204 11.543325 9.235541 44 H 6.030339 7.107050 9.061085 8.306177 6.113455 45 H 4.832714 5.528808 7.345012 6.678465 4.606748 46 H 5.806966 6.876209 8.453113 6.377260 4.041459 47 H 5.372194 6.965009 8.865021 7.545869 5.158518 48 H 6.702987 8.111895 9.923973 8.087143 5.702615 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996550 4.538950 0.000000 45 H 4.566479 7.202008 6.089953 1.771774 0.000000 46 H 3.494502 6.390405 6.054176 4.766645 4.410674 47 H 4.896083 6.869826 5.981178 4.904668 4.824809 48 H 3.557384 5.128043 4.538495 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607470394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000038 0.000010 -0.000017 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2679 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000079 0.000000752 0.000000374 2 9 0.000000343 0.000001120 0.000000673 3 9 -0.000000472 0.000000295 -0.000000125 4 8 -0.000000170 -0.000000058 -0.000000008 5 7 0.000000833 -0.000000367 0.000000551 6 7 0.000000504 -0.000000452 -0.000000030 7 7 0.000001372 -0.000000481 0.000000410 8 7 -0.000000087 0.000000071 -0.000000118 9 7 -0.000000391 -0.000002089 -0.000001160 10 6 0.000000993 -0.000000791 0.000000214 11 6 0.000000711 -0.000000291 0.000000466 12 6 0.000000614 0.000000404 0.000000383 13 6 -0.000000047 0.000000211 0.000000225 14 6 -0.000000160 0.000000686 0.000000166 15 6 -0.000000737 0.000000853 -0.000000020 16 6 -0.000000277 0.000000434 0.000000277 17 6 -0.000000086 0.000000304 0.000000165 18 6 -0.000000115 0.000000038 -0.000000302 19 6 -0.000000477 -0.000001647 -0.000001062 20 6 -0.000000172 -0.000000467 -0.000000438 21 6 -0.000000041 -0.000000681 -0.000000122 22 6 -0.000000108 -0.000001057 -0.000000498 23 6 -0.000000153 -0.000001383 -0.000000758 24 6 -0.000000443 -0.000001147 -0.000000664 25 6 -0.000000353 -0.000000708 -0.000000625 26 6 -0.000000045 0.000000536 0.000000178 27 6 -0.000000266 0.000000308 0.000000078 28 6 -0.000000271 0.000000557 -0.000000050 29 6 -0.000000148 0.000000879 0.000000355 30 6 0.000000039 0.000001088 0.000000626 31 6 0.000000129 0.000000914 0.000000393 32 1 0.000001085 -0.000001174 0.000000092 33 1 0.000000927 0.000000228 0.000000553 34 1 -0.000000147 -0.000000107 -0.000000257 35 1 -0.000000018 0.000000953 0.000000419 36 1 -0.000000038 0.000000331 0.000000157 37 1 0.000000131 -0.000000481 -0.000000107 38 1 0.000000009 -0.000001180 -0.000000514 39 1 -0.000000630 -0.000001315 -0.000000989 40 1 -0.000000504 -0.000000603 -0.000000547 41 1 -0.000000355 0.000000016 -0.000000165 42 1 -0.000000179 0.000001034 0.000000354 43 1 0.000000205 0.000001396 0.000000729 44 1 0.000000673 0.000000451 0.000000668 45 1 0.000000567 0.000000042 0.000000249 46 1 -0.000000809 0.000000537 -0.000000217 47 1 -0.000000800 0.000001061 0.000000000 48 1 -0.000000717 0.000000982 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000619 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 0.000000061 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -3.05D-11 DEPred=-3.07D-11 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.88849580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729646D-03 Quartic linear search produced a step of -0.23986. Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 -0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 -0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 -0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 -0.00000 0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 -0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 -0.00000 0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 -0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 -0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 -0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 -0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 -0.00000 0.00000 -0.00000 2.61763 R36 2.05036 0.00000 -0.00000 0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 -0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 -0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 -0.00000 0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 -0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 -0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 -0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 -0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 0.00000 -0.00000 0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 -0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 -0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 -0.00000 0.00000 -0.00000 1.91730 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 -0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 -0.00000 0.00000 0.00000 1.88425 A30 1.91065 -0.00000 -0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 -0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 -0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 -0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 -0.00000 0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 -0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 -0.00000 0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A53 2.07540 -0.00000 -0.00000 0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 0.00000 2.09034 A55 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A57 2.09414 -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 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.267803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979594 6.699421 2 9 0 -1.992924 10.817313 2.790002 3 9 0 2.391728 9.344671 -0.041136 4 8 0 1.083767 8.428161 4.480962 5 7 0 1.110810 11.214840 5.090536 6 7 0 2.125991 10.941474 5.938211 7 7 0 2.680483 12.652134 4.565140 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766334 4.199554 11.972103 10 6 0 3.039764 11.828169 5.583306 11 6 0 1.458902 12.232393 4.281689 12 6 0 -0.109653 10.439071 5.114312 13 6 0 -0.053138 9.196321 4.182764 14 6 0 -1.352559 8.344642 4.379812 15 6 0 -1.369924 7.119545 3.456021 16 6 0 -1.475389 7.895767 5.810364 17 6 0 -2.183659 7.277675 8.054401 18 6 0 -0.864065 7.030344 7.772207 19 6 0 2.981155 4.681602 11.262028 20 6 0 0.123593 6.433521 8.681910 21 6 0 -0.110590 6.362733 10.063661 22 6 0 0.820023 5.786839 10.912814 23 6 0 2.016295 5.273466 10.389819 24 6 0 2.265848 5.345429 9.012162 25 6 0 1.325409 5.920731 8.171871 26 6 0 0.072060 9.645870 2.730916 27 6 0 1.188589 9.284526 1.974893 28 6 0 1.303373 9.709075 0.659855 29 6 0 0.339656 10.492828 0.044278 30 6 0 -0.778883 10.860408 0.785722 31 6 0 -0.891554 10.436087 2.100029 32 1 0 3.997568 11.885225 6.083275 33 1 0 0.800366 12.633072 3.523754 34 1 0 0.898006 7.980126 5.330228 35 1 0 -2.210835 8.979660 4.144129 36 1 0 -2.733853 7.070053 8.960982 37 1 0 -1.020661 6.776120 10.485702 38 1 0 0.630843 5.739564 11.979781 39 1 0 3.190760 4.948361 8.607661 40 1 0 1.513873 5.969551 7.105302 41 1 0 1.961106 8.671646 2.422047 42 1 0 0.462840 10.805720 -0.986421 43 1 0 -1.565308 11.471709 0.356973 44 1 0 -0.941796 11.087775 4.836471 45 1 0 -0.251475 10.115227 6.146733 46 1 0 -0.490342 6.497007 3.635662 47 1 0 -2.265408 6.519777 3.637628 48 1 0 -1.371608 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883767 5.610021 2.852699 0.000000 6 N 5.939304 5.185759 6.194593 3.086511 1.350509 7 N 7.633137 5.325262 5.678069 4.516474 2.192197 8 N 2.556047 5.270916 7.405865 2.760245 4.385326 9 N 9.349188 12.699401 13.140764 9.010798 10.179490 10 C 7.219439 5.843999 6.182399 4.074450 2.083232 11 C 6.595980 4.017796 5.281659 3.827874 1.345665 12 C 4.088691 3.015327 5.833803 2.422631 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715529 3.808569 5.597438 2.963710 5.059360 16 C 1.737195 4.233894 7.161980 2.932580 4.268820 17 C 1.714619 6.346599 9.525983 4.976862 5.927840 18 C 2.543211 6.359074 8.775228 4.071883 5.348037 19 C 8.188815 11.582903 12.241452 7.976192 9.179799 20 C 3.982842 7.642765 9.471577 4.748525 6.060824 21 C 4.699233 8.734562 10.828687 6.071162 7.054555 22 C 6.073792 9.959840 11.624003 6.958079 7.965342 23 C 6.764638 10.225717 11.203592 6.762862 8.012629 24 C 6.297180 9.316326 9.898080 5.606454 7.152849 25 C 4.981849 7.997022 8.961801 4.468602 6.129296 26 C 5.268036 2.374853 3.627100 2.359879 3.018025 27 C 6.424980 3.624343 2.348518 2.650421 3.665977 28 C 7.595436 4.078148 1.344878 4.036066 4.683518 29 C 7.844186 3.617350 2.352990 4.949820 5.155647 30 C 6.931968 2.343692 3.610253 4.800009 4.714657 31 C 5.611593 1.354404 4.068872 3.688158 3.682262 32 H 8.007355 6.918965 6.822137 4.796763 3.125431 33 H 6.776531 3.411427 5.104357 4.321786 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250556 35 H 2.845901 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257543 10.605828 6.040634 6.851354 37 H 4.423418 8.746447 11.360290 6.573794 7.304329 38 H 6.770047 10.822187 12.672804 7.979097 8.813100 39 H 7.122440 9.755016 9.734869 5.794659 7.480984 40 H 4.926428 7.377007 7.951958 3.621728 5.633366 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125084 43 H 7.374417 2.555528 4.510091 5.769582 5.443731 44 H 4.150507 2.316474 6.159695 3.361969 2.072169 45 H 3.497465 3.846195 6.772740 2.721003 2.044632 46 H 4.208448 4.651660 5.471230 2.630913 5.190211 47 H 3.463489 4.388796 6.572841 3.945898 5.962668 48 H 4.611365 3.467379 4.882058 3.365827 5.263453 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453177 6.446452 0.000000 9 N 9.195219 11.291071 7.632472 0.000000 10 C 1.321805 1.358184 5.750369 9.976994 0.000000 11 C 2.203530 1.322417 5.676951 11.357518 2.087277 12 C 2.435020 3.603345 3.376477 10.049087 3.473956 13 C 3.297841 4.422843 2.970390 10.011486 4.295833 14 C 4.612207 5.903750 2.477550 10.051254 5.733747 15 C 5.743677 6.945896 3.172146 10.364900 6.792777 16 C 4.718327 6.437770 1.305080 8.894081 5.991823 17 C 6.039434 8.044851 2.306741 7.760517 7.355097 18 C 5.253657 7.379270 1.378673 6.862441 6.561272 19 C 8.261981 10.414802 6.486625 1.163221 9.128239 20 C 5.644388 7.883948 2.462905 5.393101 6.870781 21 C 6.556409 8.807973 3.732661 4.832395 7.737526 22 C 7.281654 9.533444 4.877857 3.510316 8.356349 23 C 7.207992 9.424053 5.089847 2.592209 8.192325 24 C 6.386270 8.563636 4.252128 3.510803 7.374410 25 C 5.553199 7.756063 2.871234 4.833460 6.673642 26 C 4.022930 4.382450 4.426894 11.345024 4.658951 27 C 4.396827 4.502878 5.181690 11.508515 4.787234 28 C 5.482385 5.080283 6.531169 12.821387 5.634357 29 C 6.175008 5.529943 7.207920 13.914756 6.305121 30 C 5.915489 5.427845 6.690446 13.789891 6.207692 31 C 4.908425 4.873098 5.365946 12.571720 5.433818 32 H 2.101074 2.151185 6.371532 9.685107 1.081949 33 H 3.232397 2.149346 6.170083 12.300235 3.147145 34 H 3.263000 5.058680 1.906681 8.162998 4.411192 35 H 5.086797 6.131012 3.322074 10.947747 6.144430 36 H 6.909640 8.932978 3.350806 7.717451 8.208716 37 H 6.923241 9.125737 4.073561 5.635904 8.126730 38 H 8.111467 10.342222 5.835935 3.493278 9.153628 39 H 6.646585 8.714957 4.891962 3.494491 7.516733 40 H 5.143618 7.243640 2.525541 5.647320 6.242453 41 H 4.188402 4.577623 4.923455 10.698693 4.595726 42 H 7.122853 6.256757 8.280925 14.915692 7.130726 43 H 6.712456 6.093342 7.452641 14.704486 6.974834 44 H 3.262905 3.954964 4.085780 10.978676 4.118102 45 H 2.525570 4.187327 2.767142 9.223498 3.752848 46 H 5.648027 6.985961 2.990062 9.638144 6.684029 47 H 6.642926 7.932711 3.470418 10.546508 7.753034 48 H 6.086530 6.954893 4.179174 11.326853 6.993608 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393197 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454653 2.969531 2.522562 1.504346 2.481245 17 C 7.214627 4.789577 4.817665 3.915579 4.672502 18 C 6.681408 4.387820 4.270030 3.670743 4.346644 19 C 10.395039 8.971954 8.927800 8.919857 9.263326 20 C 7.400805 5.369040 5.282671 4.933504 5.478243 21 C 8.387337 6.411910 6.528206 6.146267 6.769017 22 C 9.269582 7.492008 7.594771 7.344562 7.885159 23 C 9.276131 7.683365 7.628819 7.543307 7.934232 24 C 8.393975 6.839695 6.597739 6.599001 6.872920 25 C 7.415417 5.641228 5.342551 5.237038 5.562483 26 C 3.319387 2.518484 1.525002 2.538029 2.997901 27 C 3.752905 3.588085 2.534632 3.622768 3.664269 28 C 4.416900 4.729876 3.809715 4.770087 4.655182 29 C 4.715343 5.090188 4.354571 5.125929 5.093298 30 C 4.371706 4.400237 3.851725 4.424439 4.633992 31 C 3.675732 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220188 6.637874 7.643568 33 H 1.081054 2.858610 3.601946 4.874274 5.925683 34 H 4.415407 2.666159 1.923663 2.470062 3.065413 35 H 4.905728 2.736074 2.168891 1.093359 2.154217 36 H 8.131712 5.747484 5.876956 4.951735 5.671627 37 H 8.626061 6.564981 6.820594 6.312869 7.046726 38 H 10.104610 8.352746 8.556312 8.275256 8.863516 39 H 8.646993 7.296856 6.938859 7.074686 7.214796 40 H 6.870154 5.155239 4.626964 4.613652 4.791245 41 H 4.048382 3.828854 2.726278 3.862661 3.817575 42 H 5.548020 6.138496 5.438463 6.176490 6.056583 43 H 5.012772 5.081098 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811057 4.223243 45 H 3.299420 1.091275 2.177361 2.733015 4.179112 46 H 6.091926 4.227434 2.788685 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722648 3.028507 2.502837 3.717684 1.403242 22 C 5.979255 4.406270 3.774370 2.452344 2.424901 23 C 6.327695 5.206787 4.270244 1.428988 2.800893 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756033 10.290125 6.762853 27 C 4.871987 7.236016 6.550081 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853123 8.744970 29 C 6.579275 8.992575 8.553282 12.906812 9.546379 30 C 5.875478 8.224541 7.967912 12.730614 9.097340 31 C 4.534388 6.862919 6.616151 11.491485 7.769957 32 H 6.778164 7.957538 7.075156 8.929992 7.175072 33 H 5.731465 7.623086 7.225665 11.307634 8.093147 34 H 2.422942 4.172675 3.157569 7.099720 3.771667 35 H 2.119445 4.264707 4.333195 9.802783 5.702968 36 H 3.491695 1.080606 2.216049 6.607634 2.940757 37 H 4.828993 2.741413 2.729874 4.583036 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187489 5.883551 4.634031 2.675959 3.408625 40 H 3.784555 4.035309 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752242 6.897213 42 H 7.643353 10.059201 9.629523 13.923765 10.616395 43 H 6.521881 8.787644 8.671976 13.627036 9.876250 44 H 3.379661 5.139471 5.008726 9.885160 6.130623 45 H 2.556778 3.927370 3.540330 8.132676 4.485840 46 H 2.766979 4.796042 4.187495 8.573706 5.083853 47 H 2.690402 4.482073 4.395359 9.435931 5.582074 48 H 3.436364 5.706832 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077170 9.030878 7.922156 6.712044 27 C 8.697868 9.605003 9.358668 8.136346 7.052401 28 C 10.081114 10.988209 10.717046 9.472529 8.413228 29 C 10.846587 11.853361 11.708248 10.518027 9.377289 30 C 10.332272 11.439213 11.457121 10.361453 9.131465 31 C 8.978951 10.109906 10.189645 9.146671 7.884836 32 H 7.950997 8.403067 8.135546 7.371985 6.861329 33 H 9.105897 10.073206 10.138300 9.240129 8.181453 34 H 5.102804 5.998487 5.846027 4.729615 3.535352 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932185 4.252801 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247258 9.039762 8.662336 7.388248 6.405631 42 H 11.923643 12.919309 12.745113 11.534179 10.415443 43 H 11.065154 12.224293 12.324938 11.274811 10.012104 44 H 7.095100 8.253840 8.567156 7.791015 6.554651 45 H 5.426176 6.526758 6.825628 6.107256 4.917473 46 H 6.440606 7.428212 7.307456 6.150566 4.919983 47 H 6.779513 7.936335 8.091870 7.127201 5.814824 48 H 7.831911 8.934951 8.934950 7.822160 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626956 5.615407 6.434889 7.196428 7.206165 33 H 3.175279 3.709777 4.123675 4.110919 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002186 5.059986 4.106896 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340636 9.143673 10.514306 11.166366 10.527559 38 H 10.055495 10.628999 12.014576 12.850469 12.390212 39 H 8.144263 8.173410 9.454853 10.592518 10.577954 40 H 5.893166 6.116859 7.454672 8.467401 8.313502 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745970 3.997358 4.938189 4.996118 4.060395 45 H 3.463059 4.490890 5.717372 6.142636 5.438189 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192212 3.926268 4.231993 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470685 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042238 4.992273 0.000000 35 H 2.835494 7.123683 4.774894 3.474305 0.000000 36 H 7.861103 8.762368 8.544081 5.215459 5.207900 37 H 9.150495 8.406363 9.278402 5.631148 6.818186 38 H 11.044661 9.158207 10.911168 7.021969 8.942640 39 H 9.440853 7.425870 9.519184 5.018953 8.084042 40 H 7.126626 6.496805 7.598624 2.751834 5.630520 41 H 3.369662 5.280043 4.272467 3.172680 4.523885 42 H 3.390750 7.977483 4.877994 6.933499 6.066760 43 H 2.136516 7.994193 4.119913 6.556854 4.579254 44 H 2.813421 5.156332 2.673255 3.645017 2.556158 45 H 4.109559 4.603399 3.784961 2.558641 3.023083 46 H 4.246822 7.427317 6.271343 2.645506 3.063039 47 H 4.425965 8.601981 6.839905 3.873590 2.512080 48 H 3.062083 7.887285 5.749838 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712168 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803777 10.085484 7.323710 5.425331 42 H 11.096166 12.249411 13.921802 11.567049 9.485209 43 H 9.734940 11.177494 13.144210 11.543315 9.235532 44 H 6.030353 7.107067 9.061095 8.306160 6.113438 45 H 4.832731 5.528828 7.345023 6.678447 4.606728 46 H 5.806958 6.876205 8.453112 6.377271 4.041470 47 H 5.372183 6.965001 8.865017 7.545883 5.158534 48 H 6.702981 8.111892 9.923972 8.087150 5.702622 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482629 5.996551 4.538951 0.000000 45 H 4.566479 7.202008 6.089953 1.771773 0.000000 46 H 3.494498 6.390401 6.054174 4.766645 4.410675 47 H 4.896080 6.869823 5.981176 4.904669 4.824811 48 H 3.557381 5.128040 4.538492 4.413755 4.739113 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607263043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000003 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 885. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2587. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2865 2405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000019 0.000000755 0.000000285 2 9 0.000000329 0.000001112 0.000000686 3 9 -0.000000483 0.000000317 -0.000000137 4 8 -0.000000145 -0.000000057 -0.000000085 5 7 0.000000821 -0.000000005 0.000000314 6 7 0.000000747 -0.000000584 0.000000191 7 7 0.000000996 -0.000000474 0.000000283 8 7 -0.000000272 -0.000000002 -0.000000031 9 7 -0.000000411 -0.000002077 -0.000001167 10 6 0.000000992 -0.000000915 0.000000320 11 6 0.000000888 -0.000000225 0.000000414 12 6 0.000000488 0.000000147 0.000000359 13 6 -0.000000008 0.000000355 0.000000097 14 6 -0.000000153 0.000000709 0.000000202 15 6 -0.000000675 0.000000800 -0.000000023 16 6 -0.000000120 0.000000456 0.000000113 17 6 0.000000079 0.000000327 0.000000179 18 6 -0.000000080 -0.000000067 -0.000000081 19 6 -0.000000265 -0.000001789 -0.000000895 20 6 -0.000000207 -0.000000446 -0.000000320 21 6 -0.000000040 -0.000000698 -0.000000371 22 6 -0.000000164 -0.000000985 -0.000000507 23 6 -0.000000327 -0.000001288 -0.000000808 24 6 -0.000000470 -0.000001151 -0.000000856 25 6 -0.000000427 -0.000000641 -0.000000516 26 6 -0.000000028 0.000000517 0.000000201 27 6 -0.000000267 0.000000338 0.000000026 28 6 -0.000000267 0.000000486 0.000000103 29 6 -0.000000131 0.000000900 0.000000304 30 6 0.000000055 0.000001106 0.000000521 31 6 0.000000128 0.000000892 0.000000540 32 1 0.000001089 -0.000001155 0.000000083 33 1 0.000000981 0.000000175 0.000000652 34 1 -0.000000169 -0.000000128 -0.000000181 35 1 -0.000000033 0.000000973 0.000000421 36 1 0.000000029 0.000000338 0.000000177 37 1 0.000000145 -0.000000444 -0.000000106 38 1 0.000000049 -0.000001170 -0.000000485 39 1 -0.000000617 -0.000001361 -0.000000967 40 1 -0.000000524 -0.000000630 -0.000000578 41 1 -0.000000358 0.000000040 -0.000000204 42 1 -0.000000181 0.000001034 0.000000355 43 1 0.000000186 0.000001402 0.000000731 44 1 0.000000685 0.000000503 0.000000600 45 1 0.000000549 -0.000000001 0.000000333 46 1 -0.000000843 0.000000549 -0.000000235 47 1 -0.000000828 0.000001058 0.000000017 48 1 -0.000000723 0.000001004 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000616 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 0.000000026 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 2.23D-11 DEPred=-1.27D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.98D-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 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.01426767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 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 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.941300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979608 6.699427 2 9 0 -1.992927 10.817311 2.789999 3 9 0 2.391723 9.344667 -0.041140 4 8 0 1.083766 8.428165 4.480962 5 7 0 1.110811 11.214840 5.090536 6 7 0 2.125980 10.941479 5.938228 7 7 0 2.680497 12.652119 4.565141 8 7 0 -0.489386 7.380083 6.492348 9 7 0 3.766335 4.199548 11.972099 10 6 0 3.039762 11.828166 5.583323 11 6 0 1.458918 12.232380 4.281681 12 6 0 -0.109655 10.439075 5.114308 13 6 0 -0.053140 9.196324 4.182762 14 6 0 -1.352560 8.344644 4.379812 15 6 0 -1.369926 7.119546 3.456023 16 6 0 -1.475388 7.895771 5.810366 17 6 0 -2.183655 7.277688 8.054406 18 6 0 -0.864063 7.030350 7.772209 19 6 0 2.981156 4.681598 11.262025 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110599 6.362712 10.063659 22 6 0 0.820014 5.786816 10.912811 23 6 0 2.016296 5.273465 10.389817 24 6 0 2.265859 5.345451 9.012163 25 6 0 1.325420 5.920755 8.171873 26 6 0 0.072057 9.645870 2.730913 27 6 0 1.188586 9.284525 1.974890 28 6 0 1.303369 9.709072 0.659851 29 6 0 0.339651 10.492823 0.044273 30 6 0 -0.778888 10.860403 0.785717 31 6 0 -0.891558 10.436085 2.100025 32 1 0 3.997560 11.885224 6.083304 33 1 0 0.800393 12.633052 3.523733 34 1 0 0.898005 7.980130 5.330227 35 1 0 -2.210836 8.979662 4.144130 36 1 0 -2.733848 7.070074 8.960990 37 1 0 -1.020678 6.776081 10.485700 38 1 0 0.630827 5.739523 11.979776 39 1 0 3.190778 4.948399 8.607663 40 1 0 1.513891 5.969591 7.105307 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462834 10.805713 -0.986426 43 1 0 -1.565314 11.471704 0.356968 44 1 0 -0.941794 11.087782 4.836462 45 1 0 -0.251482 10.115233 6.146729 46 1 0 -0.490343 6.497008 3.635665 47 1 0 -2.265410 6.519778 3.637633 48 1 0 -1.371612 7.427552 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447150 3.883773 5.610025 2.852695 0.000000 6 N 5.939286 5.185765 6.194616 3.086516 1.350509 7 N 7.633128 5.325275 5.678068 4.516461 2.192197 8 N 2.556046 5.270917 7.405866 2.760247 4.385325 9 N 9.349189 12.699404 13.140766 9.010801 10.179491 10 C 7.219423 5.844009 6.182419 4.074447 2.083232 11 C 6.595977 4.017807 5.281647 3.827859 1.345665 12 C 4.088685 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715532 3.808568 5.597439 2.963712 5.059360 16 C 1.737195 4.233894 7.161980 2.932580 4.268816 17 C 1.714619 6.346597 9.525983 4.976861 5.927832 18 C 2.543211 6.359075 8.775228 4.071884 5.348033 19 C 8.188816 11.582906 12.241454 7.976195 9.179799 20 C 3.982842 7.642767 9.471578 4.748526 6.060821 21 C 4.699232 8.734572 10.828695 6.071171 7.054568 22 C 6.073791 9.959849 11.624010 6.958087 7.965355 23 C 6.764638 10.225720 11.203593 6.762864 8.012629 24 C 6.297181 9.316322 9.898074 5.606448 7.152833 25 C 4.981851 7.997016 8.961795 4.468594 6.129276 26 C 5.268034 2.374853 3.627100 2.359879 3.018029 27 C 6.424979 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344877 4.036067 4.683523 29 C 7.844185 3.617350 2.352990 4.949821 5.155654 30 C 6.931966 2.343692 3.610253 4.800010 4.714664 31 C 5.611590 1.354404 4.068872 3.688158 3.682268 32 H 8.007336 6.918976 6.822166 4.796764 3.125431 33 H 6.776534 3.411439 5.104324 4.321766 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250551 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448586 7.257540 10.605828 6.040633 6.851343 37 H 4.423417 8.746464 11.360303 6.573808 7.304356 38 H 6.770046 10.822200 12.672815 7.979108 8.813121 39 H 7.122441 9.755007 9.734858 5.794648 7.480958 40 H 4.926430 7.376995 7.951945 3.621710 5.633330 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125091 43 H 7.374415 2.555528 4.510091 5.769582 5.443739 44 H 4.150507 2.316473 6.159691 3.361969 2.072170 45 H 3.497454 3.846190 6.772741 2.721004 2.044632 46 H 4.208452 4.651659 5.471230 2.630916 5.190211 47 H 3.463494 4.388795 6.572842 3.945899 5.962667 48 H 4.611367 3.467377 4.882059 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446445 0.000000 9 N 9.195216 11.291060 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976983 0.000000 11 C 2.203530 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376481 10.049094 3.473956 13 C 3.297846 4.422839 2.970392 10.011490 4.295836 14 C 4.612207 5.903748 2.477550 10.051255 5.733746 15 C 5.743681 6.945894 3.172144 10.364898 6.792779 16 C 4.718319 6.437764 1.305080 8.894082 5.991815 17 C 6.039415 8.044840 2.306741 7.760518 7.355078 18 C 5.253645 7.379260 1.378673 6.862442 6.561258 19 C 8.261977 10.414790 6.486625 1.163221 9.128227 20 C 5.644378 7.883938 2.462905 5.393102 6.870767 21 C 6.556415 8.807983 3.732664 4.832395 7.737530 22 C 7.281660 9.533451 4.877859 3.510317 8.356352 23 C 7.207986 9.424041 5.089848 2.592209 8.192312 24 C 6.386249 8.563605 4.252126 3.510804 7.374379 25 C 5.553174 7.756031 2.871230 4.833460 6.673609 26 C 4.022943 4.382452 4.426896 11.345027 4.658962 27 C 4.396846 4.502876 5.181691 11.508517 4.787248 28 C 5.482406 5.080286 6.531170 12.821389 5.634376 29 C 6.175028 5.529952 7.207921 13.914759 6.305142 30 C 5.915505 5.427858 6.690447 13.789895 6.207710 31 C 4.908438 4.873108 5.365948 12.571723 5.433832 32 H 2.101074 2.151185 6.371523 9.685091 1.081949 33 H 3.232397 2.149346 6.170081 12.300232 3.147146 34 H 3.263001 5.058667 1.906683 8.163001 4.411185 35 H 5.086796 6.131014 3.322074 10.947748 6.144431 36 H 6.909616 8.932964 3.350806 7.717453 8.208693 37 H 6.923258 9.125762 4.073567 5.635903 8.126748 38 H 8.111482 10.342241 5.835938 3.493278 9.153641 39 H 6.646555 8.714911 4.891958 3.494492 7.516690 40 H 5.143578 7.243589 2.525535 5.647320 6.242404 41 H 4.188421 4.577615 4.923456 10.698695 4.595737 42 H 7.122873 6.256769 8.280926 14.915694 7.130748 43 H 6.712470 6.093359 7.452642 14.704489 6.974853 44 H 3.262903 3.954967 4.085788 10.978687 4.118101 45 H 2.525565 4.187327 2.767147 9.223509 3.752845 46 H 5.648033 6.985954 2.990061 9.638142 6.684030 47 H 6.642927 7.932709 3.470415 10.546504 7.753033 48 H 6.086538 6.954893 4.179173 11.326851 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393191 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901283 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681404 4.387822 4.270031 3.670743 4.346644 19 C 10.395034 8.971961 8.927803 8.919857 9.263324 20 C 7.400801 5.369044 5.282673 4.933504 5.478242 21 C 8.387351 6.411927 6.528216 6.146270 6.769014 22 C 9.269594 7.492024 7.594780 7.344564 7.885156 23 C 9.276126 7.683371 7.628822 7.543308 7.934231 24 C 8.393952 6.839689 6.597734 6.598999 6.872921 25 C 7.415392 5.641220 5.342545 5.237035 5.562484 26 C 3.319383 2.518484 1.525002 2.538029 2.997901 27 C 3.752894 3.588085 2.534632 3.622768 3.664269 28 C 4.416892 4.729876 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093298 30 C 4.371711 4.400237 3.851725 4.424439 4.633991 31 C 3.675736 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460887 5.220192 6.637873 7.643572 33 H 1.081054 2.858610 3.601936 4.874271 5.925675 34 H 4.415394 2.666160 1.923663 2.470061 3.065413 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876954 4.951734 5.671630 37 H 8.626092 6.565009 6.820611 6.312876 7.046723 38 H 10.104633 8.352769 8.556325 8.275260 8.863511 39 H 8.646956 7.296843 6.938849 7.074682 7.214797 40 H 6.870110 5.155217 4.626949 4.613647 4.791249 41 H 4.048366 3.828855 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012782 5.081097 4.701141 5.099710 5.346363 44 H 2.716856 1.091089 2.189667 2.811061 4.223246 45 H 3.299422 1.091275 2.177360 2.733011 4.179109 46 H 6.091917 4.227434 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883055 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764130 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290128 6.762854 27 C 4.871987 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967913 12.730617 9.097341 31 C 4.534388 6.862918 6.616151 11.491488 7.769958 32 H 6.778154 7.957515 7.075138 8.929975 7.175054 33 H 5.731466 7.623088 7.225666 11.307631 8.093146 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828998 2.741407 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648069 2.675522 3.408054 39 H 6.187486 5.883555 4.634031 2.675960 3.408626 40 H 3.784552 4.035313 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752244 6.897214 42 H 7.643353 10.059201 9.629523 13.923768 10.616397 43 H 6.521881 8.787643 8.671977 13.627039 9.876252 44 H 3.379666 5.139474 5.008733 9.885171 6.130632 45 H 2.556774 3.927364 3.540332 8.132687 4.485846 46 H 2.766980 4.796045 4.187496 8.573704 5.083852 47 H 2.690401 4.482075 4.395358 9.435927 5.582071 48 H 3.436364 5.706833 5.403154 10.241443 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036271 9.077179 9.030881 7.922151 6.712037 27 C 8.697876 9.605011 9.358670 8.136341 7.052395 28 C 10.081122 10.988216 10.717048 9.472523 8.413222 29 C 10.846595 11.853369 11.708250 10.518022 9.377283 30 C 10.332281 11.439222 11.457123 10.361448 9.131459 31 C 8.978960 10.109914 10.189648 9.146666 7.884830 32 H 7.950996 8.403065 8.135528 7.371949 6.861293 33 H 9.105916 10.073222 10.138297 9.240108 8.181430 34 H 5.102813 5.998495 5.846030 4.729610 3.535345 35 H 6.804429 8.074364 8.403164 7.546260 6.171283 36 H 2.932180 4.252798 5.275720 5.289047 4.292004 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247266 9.039770 8.662338 7.388242 6.405625 42 H 11.923652 12.919317 12.745114 11.534174 10.415437 43 H 11.065164 12.224301 12.324941 11.274807 10.012099 44 H 7.095122 8.253861 8.567166 7.791013 6.554647 45 H 5.426196 6.526778 6.825638 6.107254 4.917467 46 H 6.440602 7.428207 7.307454 6.150567 4.919985 47 H 6.779505 7.936327 8.091866 7.127203 5.814828 48 H 7.831909 8.934949 8.934949 7.822160 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626971 5.615428 6.434916 7.196455 7.206187 33 H 3.175263 3.709750 4.123647 4.110901 3.623968 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106896 36 H 7.302170 8.312332 9.600642 10.033416 9.220821 37 H 8.340652 9.143688 10.514321 11.166381 10.527574 38 H 10.055507 10.629011 12.014588 12.850481 12.390224 39 H 8.144253 8.173399 9.454842 10.592508 10.577944 40 H 5.893151 6.116844 7.454659 8.467388 8.313489 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463058 4.490891 5.717373 6.142636 5.438187 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231993 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470702 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042233 4.992257 0.000000 35 H 2.835494 7.123683 4.774898 3.474304 0.000000 36 H 7.861100 8.762340 8.544083 5.215458 5.207899 37 H 9.150511 8.406375 9.278437 5.631162 6.818193 38 H 11.044674 9.158216 10.911194 7.021980 8.942645 39 H 9.440844 7.425822 9.519149 5.018943 8.084037 40 H 7.126612 6.496753 7.598583 2.751815 5.630514 41 H 3.369662 5.280062 4.272435 3.172681 4.523885 42 H 3.390750 7.977513 4.877976 6.933499 6.066760 43 H 2.136516 7.994216 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673263 3.645019 2.556161 45 H 4.109556 4.603395 3.784965 2.558644 3.023077 46 H 4.246822 7.427320 6.271329 2.645507 3.063039 47 H 4.425965 8.601982 6.839900 3.873590 2.512080 48 H 3.062082 7.887294 5.749828 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312169 0.000000 38 H 4.712162 2.456458 0.000000 39 H 6.302979 4.960223 4.307014 0.000000 40 H 4.764233 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803791 10.085495 7.323698 5.425316 42 H 11.096164 12.249426 13.921814 11.567038 9.485196 43 H 9.734938 11.177510 13.144223 11.543305 9.235520 44 H 6.030354 7.107101 9.061123 8.306151 6.113422 45 H 4.832722 5.528858 7.345049 6.678438 4.606708 46 H 5.806962 6.876200 8.453106 6.377274 4.041478 47 H 5.372186 6.964989 8.865006 7.545888 5.158545 48 H 6.702983 8.111890 9.923969 8.087151 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538947 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766648 4.410675 47 H 4.896081 6.869824 5.981176 4.904672 4.824807 48 H 3.557383 5.128040 4.538491 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608340009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000022 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3464 3389. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000738 0.000000392 2 9 0.000000291 0.000001129 0.000000688 3 9 -0.000000496 0.000000309 -0.000000118 4 8 -0.000000123 -0.000000035 -0.000000203 5 7 0.000000657 -0.000000264 0.000000400 6 7 0.000000789 -0.000000609 0.000000171 7 7 0.000001118 -0.000000538 0.000000404 8 7 -0.000000211 0.000000095 -0.000000101 9 7 -0.000000474 -0.000002032 -0.000001228 10 6 0.000000933 -0.000000771 0.000000104 11 6 0.000001040 -0.000000104 0.000000519 12 6 0.000000538 0.000000185 0.000000349 13 6 0.000000067 0.000000335 0.000000241 14 6 -0.000000243 0.000000583 0.000000170 15 6 -0.000000668 0.000000852 0.000000003 16 6 -0.000000009 0.000000462 0.000000210 17 6 -0.000000077 0.000000344 0.000000108 18 6 -0.000000168 0.000000003 -0.000000208 19 6 -0.000000189 -0.000001840 -0.000000834 20 6 -0.000000175 -0.000000483 -0.000000313 21 6 -0.000000050 -0.000000625 -0.000000261 22 6 -0.000000065 -0.000001055 -0.000000495 23 6 -0.000000405 -0.000001246 -0.000000808 24 6 -0.000000464 -0.000001140 -0.000000827 25 6 -0.000000351 -0.000000767 -0.000000587 26 6 -0.000000075 0.000000528 0.000000298 27 6 -0.000000137 0.000000293 -0.000000049 28 6 -0.000000316 0.000000559 0.000000009 29 6 -0.000000158 0.000000891 0.000000380 30 6 0.000000127 0.000001076 0.000000515 31 6 0.000000068 0.000000991 0.000000361 32 1 0.000001044 -0.000001177 0.000000061 33 1 0.000000908 0.000000197 0.000000597 34 1 -0.000000203 -0.000000173 -0.000000107 35 1 -0.000000052 0.000000980 0.000000406 36 1 0.000000050 0.000000302 0.000000148 37 1 0.000000151 -0.000000432 -0.000000114 38 1 0.000000054 -0.000001164 -0.000000492 39 1 -0.000000624 -0.000001361 -0.000000952 40 1 -0.000000543 -0.000000615 -0.000000570 41 1 -0.000000343 0.000000009 -0.000000164 42 1 -0.000000179 0.000001019 0.000000385 43 1 0.000000203 0.000001386 0.000000754 44 1 0.000000635 0.000000478 0.000000594 45 1 0.000000556 0.000000076 0.000000348 46 1 -0.000000818 0.000000541 -0.000000224 47 1 -0.000000824 0.000001059 0.000000009 48 1 -0.000000721 0.000001011 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000617 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 0.000000028 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= -3.87D-11 DEPred=-5.94D-12 R= 6.51D+00 Trust test= 6.51D+00 RLast= 6.72D-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 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.57760687D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 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1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 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2.09540 A59 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 0.00000 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D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.333608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979599 6.699423 2 9 0 -1.992926 10.817314 2.790001 3 9 0 2.391725 9.344670 -0.041138 4 8 0 1.083765 8.428161 4.480960 5 7 0 1.110811 11.214837 5.090538 6 7 0 2.125985 10.941472 5.938222 7 7 0 2.680494 12.652121 4.565143 8 7 0 -0.489387 7.380081 6.492347 9 7 0 3.766338 4.199559 11.972102 10 6 0 3.039764 11.828161 5.583317 11 6 0 1.458913 12.232383 4.281687 12 6 0 -0.109654 10.439071 5.114310 13 6 0 -0.053140 9.196321 4.182763 14 6 0 -1.352561 8.344642 4.379811 15 6 0 -1.369927 7.119546 3.456020 16 6 0 -1.475389 7.895768 5.810364 17 6 0 -2.183657 7.277681 8.054403 18 6 0 -0.864065 7.030346 7.772207 19 6 0 2.981158 4.681606 11.262027 20 6 0 0.123593 6.433523 8.681910 21 6 0 -0.110596 6.362721 10.063659 22 6 0 0.820018 5.786828 10.912812 23 6 0 2.016297 5.273469 10.389818 24 6 0 2.265856 5.345446 9.012163 25 6 0 1.325416 5.920747 8.171872 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284525 1.974891 28 6 0 1.303370 9.709075 0.659853 29 6 0 0.339654 10.492828 0.044276 30 6 0 -0.778885 10.860408 0.785720 31 6 0 -0.891557 10.436088 2.100027 32 1 0 3.997565 11.885216 6.083292 33 1 0 0.800383 12.633059 3.523745 34 1 0 0.898005 7.980126 5.330226 35 1 0 -2.210837 8.979661 4.144129 36 1 0 -2.733851 7.070063 8.960985 37 1 0 -1.020673 6.776096 10.485700 38 1 0 0.630834 5.739542 11.979778 39 1 0 3.190773 4.948388 8.607663 40 1 0 1.513885 5.969576 7.105305 41 1 0 1.961104 8.671645 2.422045 42 1 0 0.462838 10.805720 -0.986423 43 1 0 -1.565310 11.471710 0.356971 44 1 0 -0.941795 11.087778 4.836467 45 1 0 -0.251479 10.115227 6.146731 46 1 0 -0.490345 6.497007 3.635660 47 1 0 -2.265411 6.519778 3.637629 48 1 0 -1.371613 7.427554 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246578 4.795844 0.000000 5 N 5.447154 3.883771 5.610023 2.852696 0.000000 6 N 5.939294 5.185763 6.194606 3.086513 1.350509 7 N 7.633133 5.325269 5.678067 4.516466 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385323 9 N 9.349189 12.699401 13.140764 9.010798 10.179483 10 C 7.219430 5.844005 6.182409 4.074447 2.083232 11 C 6.595979 4.017803 5.281651 3.827865 1.345665 12 C 4.088688 3.015327 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439854 3.848552 15 C 3.715531 3.808569 5.597439 2.963711 5.059360 16 C 1.737195 4.233895 7.161980 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927834 18 C 2.543211 6.359075 8.775228 4.071883 5.348032 19 C 8.188816 11.582904 12.241452 7.976193 9.179793 20 C 3.982842 7.642766 9.471577 4.748525 6.060818 21 C 4.699232 8.734567 10.828691 6.071167 7.054559 22 C 6.073791 9.959844 11.624006 6.958083 7.965344 23 C 6.764638 10.225718 11.203592 6.762862 8.012623 24 C 6.297181 9.316323 9.898076 5.606449 7.152834 25 C 4.981850 7.997018 8.961796 4.468596 6.129279 26 C 5.268036 2.374853 3.627100 2.359879 3.018027 27 C 6.424980 3.624343 2.348518 2.650420 3.665979 28 C 7.595436 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155651 30 C 6.931968 2.343692 3.610253 4.800009 4.714661 31 C 5.611592 1.354404 4.068872 3.688158 3.682266 32 H 8.007345 6.918972 6.822151 4.796762 3.125431 33 H 6.776533 3.411435 5.104338 4.321774 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250552 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257542 10.605828 6.040633 6.851346 37 H 4.423417 8.746457 11.360297 6.573802 7.304342 38 H 6.770047 10.822194 12.672810 7.979103 8.813107 39 H 7.122441 9.755010 9.734862 5.794651 7.480962 40 H 4.926429 7.377000 7.951949 3.621716 5.633339 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597852 5.994215 6.125088 43 H 7.374417 2.555528 4.510091 5.769582 5.443736 44 H 4.150507 2.316474 6.159693 3.361969 2.072169 45 H 3.497459 3.846193 6.772740 2.721004 2.044632 46 H 4.208450 4.651660 5.471230 2.630914 5.190210 47 H 3.463491 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195209 11.291055 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976977 0.000000 11 C 2.203530 1.322417 5.676947 11.357507 2.087277 12 C 2.435019 3.603345 3.376478 10.049086 3.473956 13 C 3.297844 4.422840 2.970391 10.011487 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364902 6.792778 16 C 4.718321 6.437766 1.305080 8.894082 5.991817 17 C 6.039421 8.044843 2.306741 7.760518 7.355085 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261970 10.414786 6.486625 1.163221 9.128222 20 C 5.644378 7.883937 2.462906 5.393102 6.870768 21 C 6.556408 8.807974 3.732663 4.832395 7.737524 22 C 7.281651 9.533442 4.877859 3.510317 8.356344 23 C 7.207981 9.424038 5.089848 2.592210 8.192309 24 C 6.386250 8.563610 4.252127 3.510804 7.374383 25 C 5.553177 7.756037 2.871232 4.833460 6.673615 26 C 4.022937 4.382451 4.426895 11.345024 4.658957 27 C 4.396837 4.502875 5.181690 11.508515 4.787241 28 C 5.482397 5.080283 6.531170 12.821387 5.634367 29 C 6.175019 5.529947 7.207921 13.914756 6.305132 30 C 5.915498 5.427851 6.690447 13.789892 6.207702 31 C 4.908433 4.873104 5.365947 12.571720 5.433825 32 H 2.101074 2.151185 6.371524 9.685086 1.081949 33 H 3.232397 2.149346 6.170080 12.300226 3.147145 34 H 3.262999 5.058671 1.906682 8.162998 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909625 8.932968 3.350806 7.717453 8.208701 37 H 6.923248 9.125749 4.073565 5.635904 8.126738 38 H 8.111470 10.342227 5.835937 3.493279 9.153630 39 H 6.646558 8.714921 4.891960 3.494491 7.516698 40 H 5.143587 7.243604 2.525537 5.647320 6.242417 41 H 4.188412 4.577617 4.923455 10.698693 4.595731 42 H 7.122864 6.256762 8.280926 14.915692 7.130737 43 H 6.712464 6.093351 7.452642 14.704486 6.974844 44 H 3.262904 3.954966 4.085783 10.978678 4.118102 45 H 2.525568 4.187327 2.767142 9.223499 3.752847 46 H 5.648029 6.985955 2.990063 9.638147 6.684028 47 H 6.642926 7.932710 3.470418 10.546510 7.753033 48 H 6.086535 6.954893 4.179175 11.326855 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789574 4.817664 3.915578 4.672503 18 C 6.681403 4.387819 4.270030 3.670743 4.346645 19 C 10.395029 8.971953 8.927800 8.919857 9.263328 20 C 7.400799 5.369040 5.282671 4.933504 5.478244 21 C 8.387341 6.411917 6.528211 6.146268 6.769017 22 C 9.269584 7.492014 7.594775 7.344563 7.885159 23 C 9.276121 7.683364 7.628819 7.543308 7.934234 24 C 8.393954 6.839687 6.597734 6.599000 6.872924 25 C 7.415397 5.641219 5.342546 5.237037 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664269 28 C 4.416895 4.729876 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125930 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601940 4.874273 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131706 5.747481 5.876955 4.951734 5.671629 37 H 8.626076 6.564995 6.820603 6.312873 7.046725 38 H 10.104618 8.352756 8.556319 8.275258 8.863515 39 H 8.646964 7.296844 6.938851 7.074684 7.214800 40 H 6.870123 5.155222 4.626954 4.613650 4.791250 41 H 4.048372 3.828854 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056584 43 H 5.012778 5.081098 4.701141 5.099711 5.346364 44 H 2.716855 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177360 2.733013 4.179110 46 H 6.091920 4.227434 2.788685 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756033 10.290125 6.762853 27 C 4.871987 7.236015 6.550081 10.519082 7.365224 28 C 6.126773 8.529385 7.903097 11.853123 8.744971 29 C 6.579276 8.992575 8.553282 12.906812 9.546379 30 C 5.875479 8.224541 7.967912 12.730614 9.097340 31 C 4.534389 6.862919 6.616151 11.491485 7.769957 32 H 6.778157 7.957523 7.075143 8.929971 7.175056 33 H 5.731465 7.623086 7.225663 11.307626 8.093143 34 H 2.422942 4.172674 3.157569 7.099720 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648070 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752242 6.897213 42 H 7.643354 10.059201 9.629523 13.923766 10.616396 43 H 6.521881 8.787644 8.671976 13.627037 9.876251 44 H 3.379663 5.139472 5.008728 9.885162 6.130625 45 H 2.556775 3.927365 3.540328 8.132677 4.485840 46 H 2.766980 4.796045 4.187497 8.573709 5.083855 47 H 2.690402 4.482075 4.395360 9.435932 5.582075 48 H 3.436365 5.706833 5.403155 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036266 9.077174 9.030878 7.922152 6.712039 27 C 8.697872 9.605006 9.358668 8.136341 7.052396 28 C 10.081118 10.988212 10.717046 9.472525 8.413224 29 C 10.846591 11.853365 11.708248 10.518023 9.377285 30 C 10.332277 11.439217 11.457121 10.361449 9.131461 31 C 8.978956 10.109910 10.189646 9.146667 7.884832 32 H 7.950992 8.403059 8.135526 7.371954 6.861300 33 H 9.105905 10.073210 10.138292 9.240111 8.181435 34 H 5.102809 5.998491 5.846028 4.729611 3.535346 35 H 6.804427 8.074362 8.403163 7.546261 6.171285 36 H 2.932182 4.252799 5.275720 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247262 9.039766 8.662336 7.388243 6.405626 42 H 11.923648 12.919313 12.745113 11.534175 10.415439 43 H 11.065159 12.224297 12.324939 11.274808 10.012101 44 H 7.095110 8.253848 8.567158 7.791010 6.554645 45 H 5.426184 6.526766 6.825629 6.107249 4.917464 46 H 6.440606 7.428212 7.307458 6.150571 4.919988 47 H 6.779510 7.936333 8.091871 7.127206 5.814829 48 H 7.831911 8.934952 8.934952 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434903 7.196442 7.206177 33 H 3.175269 3.709761 4.123658 4.110908 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220823 37 H 8.340645 9.143681 10.514314 11.166374 10.527567 38 H 10.055501 10.629005 12.014582 12.850475 12.390218 39 H 8.144256 8.173402 9.454846 10.592511 10.577947 40 H 5.893156 6.116849 7.454664 8.467393 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938187 4.996116 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470694 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992263 0.000000 35 H 2.835495 7.123683 4.774897 3.474305 0.000000 36 H 7.861102 8.762350 8.544081 5.215458 5.207899 37 H 9.150504 8.406367 9.278420 5.631156 6.818190 38 H 11.044668 9.158206 10.911178 7.021975 8.942642 39 H 9.440847 7.425830 9.519157 5.018946 8.084039 40 H 7.126617 6.496767 7.598596 2.751821 5.630517 41 H 3.369662 5.280052 4.272448 3.172680 4.523885 42 H 3.390750 7.977499 4.877983 6.933499 6.066761 43 H 2.136516 7.994205 4.119914 6.556855 4.579255 44 H 2.813420 5.156332 2.673260 3.645018 2.556160 45 H 4.109558 4.603397 3.784963 2.558642 3.023079 46 H 4.246822 7.427317 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062083 7.887290 5.749832 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712165 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959152 2.472218 0.000000 41 H 8.207643 8.803785 10.085490 7.323702 5.425321 42 H 11.096165 12.249419 13.921808 11.567042 9.485201 43 H 9.734939 11.177503 13.144216 11.543308 9.235525 44 H 6.030352 7.107084 9.061107 8.306150 6.113425 45 H 4.832724 5.528843 7.345034 6.678436 4.606712 46 H 5.806961 6.876204 8.453111 6.377277 4.041479 47 H 5.372186 6.964995 8.865013 7.545890 5.158544 48 H 6.702983 8.111892 9.923972 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494497 6.390400 6.054174 4.766646 4.410675 47 H 4.896080 6.869825 5.981177 4.904671 4.824808 48 H 3.557383 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609279730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000013 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000042 0.000000773 0.000000299 2 9 0.000000354 0.000001108 0.000000680 3 9 -0.000000457 0.000000309 -0.000000160 4 8 -0.000000199 -0.000000071 -0.000000048 5 7 0.000000818 -0.000000113 0.000000355 6 7 0.000000717 -0.000000551 0.000000118 7 7 0.000001113 -0.000000501 0.000000340 8 7 -0.000000240 0.000000070 -0.000000070 9 7 -0.000000365 -0.000002108 -0.000001128 10 6 0.000001006 -0.000000883 0.000000293 11 6 0.000000784 -0.000000206 0.000000429 12 6 0.000000519 0.000000211 0.000000388 13 6 0.000000020 0.000000337 0.000000079 14 6 -0.000000180 0.000000697 0.000000204 15 6 -0.000000677 0.000000829 -0.000000021 16 6 -0.000000170 0.000000491 0.000000057 17 6 0.000000011 0.000000288 0.000000152 18 6 -0.000000077 -0.000000082 -0.000000006 19 6 -0.000000454 -0.000001668 -0.000001069 20 6 -0.000000189 -0.000000473 -0.000000284 21 6 -0.000000006 -0.000000632 -0.000000369 22 6 -0.000000113 -0.000001039 -0.000000527 23 6 -0.000000253 -0.000001336 -0.000000732 24 6 -0.000000444 -0.000001149 -0.000000770 25 6 -0.000000467 -0.000000703 -0.000000533 26 6 0.000000006 0.000000528 0.000000137 27 6 -0.000000343 0.000000367 0.000000086 28 6 -0.000000256 0.000000460 0.000000150 29 6 -0.000000115 0.000000904 0.000000259 30 6 0.000000003 0.000001123 0.000000562 31 6 0.000000181 0.000000824 0.000000601 32 1 0.000001073 -0.000001158 0.000000086 33 1 0.000000969 0.000000184 0.000000623 34 1 -0.000000155 -0.000000122 -0.000000202 35 1 -0.000000023 0.000000948 0.000000412 36 1 0.000000028 0.000000314 0.000000174 37 1 0.000000152 -0.000000457 -0.000000111 38 1 0.000000039 -0.000001179 -0.000000501 39 1 -0.000000622 -0.000001346 -0.000000967 40 1 -0.000000514 -0.000000611 -0.000000578 41 1 -0.000000374 0.000000053 -0.000000215 42 1 -0.000000179 0.000001041 0.000000330 43 1 0.000000173 0.000001414 0.000000719 44 1 0.000000693 0.000000469 0.000000598 45 1 0.000000553 0.000000056 0.000000325 46 1 -0.000000838 0.000000543 -0.000000231 47 1 -0.000000821 0.000001055 0.000000008 48 1 -0.000000720 0.000000992 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.91D-11 DEPred=-1.33D-12 R=-2.18D+01 Trust test=-2.18D+01 RLast= 2.79D-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 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.15613434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-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 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 -0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 -0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 -0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 -0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 -0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91944 D8 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.622164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979606 6.699427 2 9 0 -1.992928 10.817314 2.789999 3 9 0 2.391719 9.344662 -0.041142 4 8 0 1.083765 8.428166 4.480961 5 7 0 1.110815 11.214838 5.090536 6 7 0 2.125980 10.941477 5.938232 7 7 0 2.680508 12.652109 4.565139 8 7 0 -0.489387 7.380086 6.492350 9 7 0 3.766338 4.199554 11.972100 10 6 0 3.039766 11.828159 5.583326 11 6 0 1.458928 12.232373 4.281677 12 6 0 -0.109654 10.439077 5.114307 13 6 0 -0.053141 9.196325 4.182762 14 6 0 -1.352561 8.344647 4.379814 15 6 0 -1.369930 7.119549 3.456025 16 6 0 -1.475388 7.895774 5.810367 17 6 0 -2.183656 7.277686 8.054406 18 6 0 -0.864064 7.030350 7.772209 19 6 0 2.981158 4.681603 11.262026 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110606 6.362697 10.063657 22 6 0 0.820007 5.786803 10.912809 23 6 0 2.016298 5.273468 10.389818 24 6 0 2.265868 5.345469 9.012166 25 6 0 1.325428 5.920772 8.171876 26 6 0 0.072055 9.645870 2.730913 27 6 0 1.188583 9.284523 1.974889 28 6 0 1.303365 9.709069 0.659849 29 6 0 0.339648 10.492821 0.044272 30 6 0 -0.778890 10.860404 0.785717 31 6 0 -0.891559 10.436086 2.100025 32 1 0 3.997563 11.885216 6.083309 33 1 0 0.800407 12.633044 3.523724 34 1 0 0.898004 7.980132 5.330228 35 1 0 -2.210837 8.979666 4.144132 36 1 0 -2.733850 7.070070 8.960989 37 1 0 -1.020693 6.776052 10.485697 38 1 0 0.630814 5.739497 11.979772 39 1 0 3.190793 4.948431 8.607668 40 1 0 1.513905 5.969620 7.105311 41 1 0 1.961101 8.671644 2.422043 42 1 0 0.462831 10.805711 -0.986428 43 1 0 -1.565315 11.471705 0.356968 44 1 0 -0.941791 11.087786 4.836460 45 1 0 -0.251482 10.115236 6.146728 46 1 0 -0.490347 6.497010 3.635664 47 1 0 -2.265414 6.519781 3.637636 48 1 0 -1.371618 7.427555 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447154 3.883775 5.610026 2.852693 0.000000 6 N 5.939287 5.185768 6.194623 3.086517 1.350509 7 N 7.633133 5.325279 5.678066 4.516455 2.192197 8 N 2.556046 5.270917 7.405866 2.760247 4.385322 9 N 9.349189 12.699404 13.140765 9.010800 10.179486 10 C 7.219425 5.844013 6.182424 4.074445 2.083232 11 C 6.595982 4.017810 5.281642 3.827853 1.345665 12 C 4.088690 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715529 3.808567 5.597438 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346599 9.525983 4.976862 5.927835 18 C 2.543211 6.359076 8.775228 4.071884 5.348033 19 C 8.188817 11.582906 12.241453 7.976194 9.179795 20 C 3.982842 7.642768 9.471578 4.748527 6.060820 21 C 4.699232 8.734578 10.828699 6.071176 7.054578 22 C 6.073791 9.959853 11.624013 6.958091 7.965362 23 C 6.764639 10.225720 11.203593 6.762863 8.012625 24 C 6.297182 9.316318 9.898069 5.606443 7.152819 25 C 4.981852 7.997012 8.961789 4.468588 6.129261 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036067 4.683524 29 C 7.844186 3.617350 2.352990 4.949821 5.155656 30 C 6.931967 2.343692 3.610253 4.800010 4.714666 31 C 5.611592 1.354404 4.068872 3.688158 3.682270 32 H 8.007336 6.918980 6.822174 4.796763 3.125431 33 H 6.776542 3.411443 5.104312 4.321758 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250548 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257542 10.605828 6.040634 6.851347 37 H 4.423416 8.746474 11.360311 6.573818 7.304376 38 H 6.770045 10.822208 12.672821 7.979115 8.813134 39 H 7.122442 9.755000 9.734849 5.794638 7.480935 40 H 4.926432 7.376986 7.951934 3.621696 5.633303 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125093 43 H 7.374417 2.555528 4.510091 5.769582 5.443742 44 H 4.150514 2.316473 6.159690 3.361969 2.072170 45 H 3.497458 3.846189 6.772742 2.721005 2.044631 46 H 4.208449 4.651658 5.471228 2.630916 5.190209 47 H 3.463489 4.388795 6.572841 3.945900 5.962667 48 H 4.611364 3.467376 4.882059 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446441 0.000000 9 N 9.195209 11.291048 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976971 0.000000 11 C 2.203530 1.322417 5.676944 11.357506 2.087278 12 C 2.435019 3.603345 3.376481 10.049094 3.473956 13 C 3.297848 4.422837 2.970392 10.011490 4.295835 14 C 4.612206 5.903746 2.477550 10.051256 5.733745 15 C 5.743682 6.945891 3.172145 10.364900 6.792778 16 C 4.718317 6.437763 1.305080 8.894082 5.991813 17 C 6.039414 8.044843 2.306741 7.760519 7.355079 18 C 5.253642 7.379259 1.378673 6.862442 6.561255 19 C 8.261970 10.414780 6.486625 1.163221 9.128217 20 C 5.644375 7.883934 2.462906 5.393102 6.870762 21 C 6.556423 8.807992 3.732666 4.832395 7.737538 22 C 7.281665 9.533457 4.877861 3.510317 8.356357 23 C 7.207980 9.424033 5.089848 2.592210 8.192303 24 C 6.386231 8.563583 4.252125 3.510804 7.374356 25 C 5.553155 7.756009 2.871229 4.833460 6.673587 26 C 4.022947 4.382452 4.426895 11.345027 4.658965 27 C 4.396851 4.502873 5.181690 11.508517 4.787252 28 C 5.482413 5.080284 6.531170 12.821389 5.634381 29 C 6.175034 5.529954 7.207921 13.914758 6.305147 30 C 5.915510 5.427861 6.690447 13.789894 6.207716 31 C 4.908442 4.873111 5.365948 12.571723 5.433836 32 H 2.101074 2.151185 6.371517 9.685077 1.081949 33 H 3.232397 2.149346 6.170079 12.300225 3.147146 34 H 3.262999 5.058661 1.906682 8.163001 4.411181 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909617 8.932968 3.350806 7.717454 8.208694 37 H 6.923276 9.125784 4.073570 5.635903 8.126768 38 H 8.111494 10.342255 5.835940 3.493278 9.153654 39 H 6.646527 8.714877 4.891957 3.494492 7.516656 40 H 5.143547 7.243555 2.525532 5.647320 6.242369 41 H 4.188427 4.577609 4.923455 10.698695 4.595739 42 H 7.122880 6.256770 8.280926 14.915694 7.130755 43 H 6.712475 6.093363 7.452642 14.704489 6.974858 44 H 3.262902 3.954968 4.085790 10.978687 4.118101 45 H 2.525564 4.187328 2.767146 9.223510 3.752844 46 H 5.648033 6.985949 2.990063 9.638145 6.684028 47 H 6.642927 7.932707 3.470416 10.546506 7.753032 48 H 6.086541 6.954892 4.179175 11.326854 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393188 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901281 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969532 2.522562 1.504346 2.481245 17 C 7.214626 4.789579 4.817665 3.915578 4.672502 18 C 6.681404 4.387824 4.270032 3.670743 4.346643 19 C 10.395028 8.971961 8.927803 8.919858 9.263326 20 C 7.400799 5.369046 5.282674 4.933505 5.478242 21 C 8.387362 6.411938 6.528222 6.146272 6.769012 22 C 9.269601 7.492032 7.594785 7.344566 7.885155 23 C 9.276120 7.683372 7.628822 7.543308 7.934232 24 C 8.393934 6.839681 6.597729 6.598998 6.872924 25 C 7.415374 5.641211 5.342539 5.237034 5.562488 26 C 3.319380 2.518484 1.525002 2.538028 2.997901 27 C 3.752889 3.588085 2.534632 3.622767 3.664269 28 C 4.416888 4.729876 3.809715 4.770087 4.655182 29 C 4.715340 5.090188 4.354571 5.125929 5.093298 30 C 4.371712 4.400237 3.851725 4.424439 4.633990 31 C 3.675737 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858610 3.601931 4.874270 5.925671 34 H 4.415388 2.666159 1.923663 2.470061 3.065414 35 H 4.905732 2.736073 2.168891 1.093359 2.154217 36 H 8.131711 5.747484 5.876956 4.951734 5.671627 37 H 8.626113 6.565027 6.820621 6.312879 7.046720 38 H 10.104647 8.352782 8.556333 8.275262 8.863509 39 H 8.646929 7.296829 6.938840 7.074681 7.214803 40 H 6.870081 5.155199 4.626937 4.613644 4.791256 41 H 4.048359 3.828855 2.726278 3.862661 3.817576 42 H 5.548018 6.138495 5.438463 6.176490 6.056582 43 H 5.012784 5.081097 4.701141 5.099710 5.346362 44 H 2.716858 1.091089 2.189668 2.811062 4.223247 45 H 3.299422 1.091275 2.177360 2.733011 4.179109 46 H 6.091913 4.227434 2.788686 2.170468 1.092470 47 H 6.849760 4.710492 3.514996 2.171235 1.092975 48 H 5.883053 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944596 3.764676 2.452393 2.425339 25 C 4.161962 3.764131 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290128 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365225 28 C 6.126773 8.529385 7.903098 11.853124 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546381 30 C 5.875479 8.224541 7.967914 12.730617 9.097342 31 C 4.534389 6.862919 6.616152 11.491488 7.769959 32 H 6.778151 7.957513 7.075134 8.929962 7.175047 33 H 5.731466 7.623094 7.225667 11.307626 8.093146 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607637 2.940759 37 H 4.829000 2.741404 2.729875 4.583036 2.163414 38 H 6.866381 5.069100 4.648069 2.675522 3.408054 39 H 6.187485 5.883556 4.634031 2.675960 3.408626 40 H 3.784551 4.035316 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059202 9.629524 13.923768 10.616397 43 H 6.521881 8.787645 8.671978 13.627039 9.876252 44 H 3.379669 5.139481 5.008737 9.885171 6.130635 45 H 2.556775 3.927368 3.540335 8.132688 4.485848 46 H 2.766980 4.796043 4.187496 8.573707 5.083853 47 H 2.690401 4.482072 4.395357 9.435929 5.582071 48 H 3.436364 5.706831 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036276 9.077183 9.030881 7.922146 6.712032 27 C 8.697881 9.605015 9.358670 8.136335 7.052389 28 C 10.081127 10.988220 10.717048 9.472519 8.413217 29 C 10.846600 11.853373 11.708250 10.518017 9.377278 30 C 10.332287 11.439226 11.457124 10.361444 9.131454 31 C 8.978966 10.109919 10.189648 9.146662 7.884825 32 H 7.951002 8.403069 8.135517 7.371923 6.861268 33 H 9.105928 10.073230 10.138293 9.240092 8.181415 34 H 5.102817 5.998499 5.846030 4.729605 3.535338 35 H 6.804431 8.074366 8.403164 7.546259 6.171282 36 H 2.932177 4.252797 5.275721 5.289049 4.292007 37 H 1.085006 2.132889 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247271 9.039774 8.662337 7.388237 6.405619 42 H 11.923657 12.919321 12.745114 11.534169 10.415432 43 H 11.065169 12.224306 12.324941 11.274803 10.012095 44 H 7.095134 8.253870 8.567168 7.791007 6.554640 45 H 5.426208 6.526787 6.825639 6.107246 4.917458 46 H 6.440600 7.428207 7.307456 6.150572 4.919990 47 H 6.779500 7.936323 8.091867 7.127208 5.814834 48 H 7.831908 8.934949 8.934951 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626974 5.615433 6.434923 7.196463 7.206193 33 H 3.175256 3.709739 4.123636 4.110893 3.623964 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340662 9.143697 10.514329 11.166390 10.527584 38 H 10.055515 10.629017 12.014595 12.850488 12.390232 39 H 8.144244 8.173390 9.454834 10.592499 10.577936 40 H 5.893140 6.116833 7.454648 8.467379 8.313480 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938185 4.996113 4.060390 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324183 3.653384 4.731829 5.436313 5.219642 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470707 0.000000 33 H 3.117097 4.163235 0.000000 34 H 4.434914 5.042229 4.992251 0.000000 35 H 2.835494 7.123683 4.774900 3.474304 0.000000 36 H 7.861102 8.762339 8.544091 5.215458 5.207899 37 H 9.150521 8.406394 9.278460 5.631170 6.818197 38 H 11.044681 9.158228 10.911210 7.021986 8.942647 39 H 9.440836 7.425783 9.519123 5.018935 8.084035 40 H 7.126603 6.496715 7.598556 2.751801 5.630512 41 H 3.369662 5.280066 4.272423 3.172681 4.523885 42 H 3.390750 7.977521 4.877969 6.933499 6.066761 43 H 2.136516 7.994222 4.119915 6.556854 4.579254 44 H 2.813417 5.156331 2.673266 3.645019 2.556162 45 H 4.109556 4.603393 3.784967 2.558644 3.023075 46 H 4.246820 7.427319 6.271323 2.645508 3.063039 47 H 4.425965 8.601981 6.839898 3.873590 2.512080 48 H 3.062081 7.887296 5.749823 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312162 0.000000 38 H 4.712160 2.456457 0.000000 39 H 6.302983 4.960223 4.307014 0.000000 40 H 4.764237 4.301340 4.959151 2.472217 0.000000 41 H 8.207644 8.803800 10.085502 7.323689 5.425304 42 H 11.096165 12.249435 13.921821 11.567030 9.485187 43 H 9.734939 11.177519 13.144230 11.543298 9.235511 44 H 6.030361 7.107120 9.061136 8.306139 6.113407 45 H 4.832727 5.528878 7.345063 6.678425 4.606691 46 H 5.806960 6.876197 8.453104 6.377281 4.041487 47 H 5.372182 6.964981 8.865000 7.545897 5.158556 48 H 6.702981 8.111889 9.923968 8.087156 5.702631 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538946 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494497 6.390398 6.054172 4.766648 4.410675 47 H 4.896080 6.869823 5.981176 4.904673 4.824806 48 H 3.557384 5.128039 4.538490 4.413757 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609042460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000021 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 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 -0.000000068 0.000000747 0.000000376 2 9 0.000000271 0.000001136 0.000000693 3 9 -0.000000509 0.000000317 -0.000000111 4 8 -0.000000120 -0.000000033 -0.000000201 5 7 0.000000631 -0.000000208 0.000000316 6 7 0.000000861 -0.000000643 0.000000231 7 7 0.000001046 -0.000000574 0.000000414 8 7 -0.000000204 0.000000074 -0.000000109 9 7 -0.000000413 -0.000002068 -0.000001171 10 6 0.000000951 -0.000000753 0.000000103 11 6 0.000001081 -0.000000040 0.000000497 12 6 0.000000491 0.000000128 0.000000362 13 6 0.000000061 0.000000348 0.000000224 14 6 -0.000000225 0.000000645 0.000000194 15 6 -0.000000650 0.000000822 0.000000009 16 6 -0.000000033 0.000000429 0.000000182 17 6 -0.000000062 0.000000324 0.000000095 18 6 -0.000000184 0.000000008 -0.000000151 19 6 -0.000000435 -0.000001696 -0.000001059 20 6 -0.000000186 -0.000000474 -0.000000310 21 6 -0.000000041 -0.000000633 -0.000000239 22 6 0.000000072 -0.000001107 -0.000000545 23 6 -0.000000317 -0.000001298 -0.000000718 24 6 -0.000000487 -0.000001164 -0.000000689 25 6 -0.000000312 -0.000000793 -0.000000575 26 6 -0.000000064 0.000000524 0.000000320 27 6 -0.000000127 0.000000297 -0.000000073 28 6 -0.000000316 0.000000553 0.000000020 29 6 -0.000000156 0.000000891 0.000000385 30 6 0.000000143 0.000001077 0.000000471 31 6 0.000000063 0.000000994 0.000000382 32 1 0.000001043 -0.000001180 0.000000061 33 1 0.000000915 0.000000180 0.000000615 34 1 -0.000000192 -0.000000178 -0.000000108 35 1 -0.000000062 0.000000971 0.000000404 36 1 0.000000062 0.000000310 0.000000159 37 1 0.000000139 -0.000000406 -0.000000117 38 1 0.000000044 -0.000001147 -0.000000520 39 1 -0.000000657 -0.000001351 -0.000000963 40 1 -0.000000554 -0.000000613 -0.000000594 41 1 -0.000000333 0.000000007 -0.000000169 42 1 -0.000000181 0.000001017 0.000000395 43 1 0.000000203 0.000001384 0.000000759 44 1 0.000000643 0.000000485 0.000000568 45 1 0.000000551 0.000000063 0.000000370 46 1 -0.000000829 0.000000544 -0.000000226 47 1 -0.000000830 0.000001062 0.000000013 48 1 -0.000000721 0.000001020 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000617 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 0.000000033 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= -4.55D-13 DEPred=-4.62D-12 R= 9.84D-02 Trust test= 9.84D-02 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.46954106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -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 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.800078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979601 6.699424 2 9 0 -1.992926 10.817312 2.790000 3 9 0 2.391727 9.344671 -0.041137 4 8 0 1.083766 8.428162 4.480961 5 7 0 1.110810 11.214838 5.090538 6 7 0 2.125985 10.941473 5.938221 7 7 0 2.680491 12.652123 4.565143 8 7 0 -0.489387 7.380080 6.492347 9 7 0 3.766337 4.199556 11.972101 10 6 0 3.039763 11.828163 5.583316 11 6 0 1.458910 12.232385 4.281687 12 6 0 -0.109654 10.439071 5.114310 13 6 0 -0.053140 9.196321 4.182763 14 6 0 -1.352560 8.344642 4.379811 15 6 0 -1.369926 7.119545 3.456020 16 6 0 -1.475389 7.895767 5.810364 17 6 0 -2.183657 7.277683 8.054404 18 6 0 -0.864065 7.030346 7.772207 19 6 0 2.981157 4.681603 11.262027 20 6 0 0.123593 6.433523 8.681910 21 6 0 -0.110594 6.362724 10.063659 22 6 0 0.820020 5.786831 10.912812 23 6 0 2.016296 5.273468 10.389818 24 6 0 2.265854 5.345441 9.012163 25 6 0 1.325415 5.920743 8.171871 26 6 0 0.072058 9.645870 2.730915 27 6 0 1.188587 9.284526 1.974892 28 6 0 1.303371 9.709075 0.659854 29 6 0 0.339654 10.492828 0.044276 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997564 11.885219 6.083291 33 1 0 0.800380 12.633060 3.523746 34 1 0 0.898005 7.980126 5.330226 35 1 0 -2.210837 8.979660 4.144129 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020669 6.776103 10.485701 38 1 0 0.630837 5.739548 11.979779 39 1 0 3.190769 4.948380 8.607662 40 1 0 1.513881 5.969570 7.105304 41 1 0 1.961105 8.671646 2.422045 42 1 0 0.462839 10.805720 -0.986423 43 1 0 -1.565310 11.471709 0.356971 44 1 0 -0.941795 11.087777 4.836467 45 1 0 -0.251480 10.115227 6.146731 46 1 0 -0.490343 6.497007 3.635661 47 1 0 -2.265410 6.519777 3.637629 48 1 0 -1.371612 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246578 4.795844 0.000000 5 N 5.447152 3.883771 5.610023 2.852697 0.000000 6 N 5.939293 5.185763 6.194604 3.086513 1.350509 7 N 7.633131 5.325269 5.678066 4.516466 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385324 9 N 9.349188 12.699401 13.140764 9.010798 10.179485 10 C 7.219429 5.844005 6.182407 4.074448 2.083232 11 C 6.595977 4.017802 5.281652 3.827866 1.345665 12 C 4.088686 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879160 2.439855 3.848552 15 C 3.715532 3.808569 5.597439 2.963711 5.059360 16 C 1.737195 4.233895 7.161981 2.932580 4.268817 17 C 1.714619 6.346598 9.525983 4.976861 5.927833 18 C 2.543211 6.359074 8.775228 4.071883 5.348032 19 C 8.188816 11.582904 12.241452 7.976193 9.179794 20 C 3.982842 7.642766 9.471577 4.748525 6.060819 21 C 4.699233 8.734566 10.828690 6.071166 7.054557 22 C 6.073791 9.959843 11.624005 6.958082 7.965343 23 C 6.764638 10.225718 11.203592 6.762862 8.012624 24 C 6.297181 9.316324 9.898077 5.606451 7.152838 25 C 4.981850 7.997019 8.961798 4.468597 6.129283 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650420 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844186 3.617350 2.352990 4.949820 5.155651 30 C 6.931967 2.343692 3.610253 4.800009 4.714660 31 C 5.611592 1.354404 4.068872 3.688158 3.682265 32 H 8.007344 6.918971 6.822149 4.796762 3.125431 33 H 6.776531 3.411434 5.104339 4.321775 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250553 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448587 7.257541 10.605828 6.040633 6.851344 37 H 4.423417 8.746455 11.360295 6.573800 7.304338 38 H 6.770047 10.822193 12.672808 7.979101 8.813105 39 H 7.122441 9.755012 9.734864 5.794653 7.480968 40 H 4.926429 7.377001 7.951952 3.621719 5.633346 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877646 4.504696 2.597852 5.994215 6.125087 43 H 7.374417 2.555528 4.510091 5.769582 5.443736 44 H 4.150505 2.316474 6.159692 3.361969 2.072169 45 H 3.497457 3.846193 6.772740 2.721004 2.044632 46 H 4.208451 4.651660 5.471230 2.630914 5.190211 47 H 3.463493 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195211 11.291058 7.632472 0.000000 10 C 1.321805 1.358184 5.750364 9.976980 0.000000 11 C 2.203530 1.322417 5.676948 11.357510 2.087277 12 C 2.435019 3.603345 3.376478 10.049087 3.473956 13 C 3.297844 4.422840 2.970391 10.011487 4.295834 14 C 4.612207 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364901 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039420 8.044842 2.306741 7.760518 7.355084 18 C 5.253647 7.379262 1.378673 6.862442 6.561262 19 C 8.261972 10.414789 6.486625 1.163221 9.128226 20 C 5.644379 7.883939 2.462905 5.393102 6.870769 21 C 6.556407 8.807973 3.732663 4.832395 7.737522 22 C 7.281651 9.533441 4.877858 3.510316 8.356344 23 C 7.207983 9.424041 5.089847 2.592209 8.192312 24 C 6.386255 8.563616 4.252127 3.510803 7.374389 25 C 5.553182 7.756043 2.871232 4.833460 6.673621 26 C 4.022936 4.382451 4.426895 11.345024 4.658956 27 C 4.396836 4.502875 5.181690 11.508515 4.787240 28 C 5.482395 5.080283 6.531170 12.821387 5.634365 29 C 6.175018 5.529946 7.207921 13.914756 6.305130 30 C 5.915497 5.427851 6.690447 13.789892 6.207701 31 C 4.908432 4.873103 5.365947 12.571720 5.433825 32 H 2.101074 2.151185 6.371525 9.685090 1.081949 33 H 3.232397 2.149346 6.170081 12.300228 3.147145 34 H 3.263000 5.058672 1.906682 8.162998 4.411187 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932967 3.350806 7.717452 8.208700 37 H 6.923244 9.125744 4.073564 5.635903 8.126733 38 H 8.111468 10.342224 5.835937 3.493278 9.153627 39 H 6.646566 8.714930 4.891960 3.494491 7.516707 40 H 5.143595 7.243612 2.525538 5.647320 6.242425 41 H 4.188411 4.577617 4.923455 10.698693 4.595730 42 H 7.122863 6.256762 8.280926 14.915691 7.130736 43 H 6.712463 6.093350 7.452642 14.704486 6.974843 44 H 3.262904 3.954966 4.085784 10.978679 4.118102 45 H 2.525568 4.187328 2.767143 9.223500 3.752847 46 H 5.648029 6.985956 2.990063 9.638146 6.684029 47 H 6.642926 7.932710 3.470417 10.546508 7.753033 48 H 6.086534 6.954893 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817663 3.915578 4.672504 18 C 6.681403 4.387818 4.270030 3.670743 4.346645 19 C 10.395031 8.971954 8.927800 8.919857 9.263327 20 C 7.400799 5.369040 5.282672 4.933504 5.478244 21 C 8.387339 6.411915 6.528210 6.146268 6.769017 22 C 9.269583 7.492013 7.594774 7.344563 7.885159 23 C 9.276123 7.683365 7.628819 7.543307 7.934233 24 C 8.393959 6.839690 6.597736 6.599000 6.872922 25 C 7.415401 5.641222 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752899 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770088 4.655184 29 C 4.715341 5.090188 4.354571 5.125930 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127952 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601940 4.874273 5.925679 34 H 4.415399 2.666159 1.923663 2.470062 3.065414 35 H 4.905729 2.736073 2.168891 1.093359 2.154217 36 H 8.131704 5.747479 5.876954 4.951734 5.671630 37 H 8.626072 6.564992 6.820601 6.312872 7.046726 38 H 10.104615 8.352754 8.556317 8.275258 8.863515 39 H 8.646971 7.296847 6.938853 7.074684 7.214798 40 H 6.870130 5.155226 4.626956 4.613650 4.791248 41 H 4.048373 3.828854 2.726278 3.862662 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056584 43 H 5.012777 5.081098 4.701141 5.099711 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223244 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091921 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764128 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756033 10.290125 6.762853 27 C 4.871988 7.236015 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992575 8.553282 12.906812 9.546379 30 C 5.875479 8.224540 7.967912 12.730614 9.097340 31 C 4.534389 6.862918 6.616151 11.491485 7.769957 32 H 6.778158 7.957522 7.075144 8.929976 7.175058 33 H 5.731465 7.623084 7.225663 11.307628 8.093143 34 H 2.422942 4.172674 3.157569 7.099720 3.771668 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828995 2.741410 2.729874 4.583036 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752242 6.897213 42 H 7.643354 10.059201 9.629523 13.923765 10.616396 43 H 6.521881 8.787644 8.671976 13.627037 9.876251 44 H 3.379663 5.139471 5.008728 9.885162 6.130626 45 H 2.556775 3.927363 3.540328 8.132678 4.485840 46 H 2.766980 4.796046 4.187497 8.573708 5.083855 47 H 2.690402 4.482076 4.395360 9.435931 5.582074 48 H 3.436364 5.706833 5.403155 10.241445 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036265 9.077173 9.030878 7.922153 6.712040 27 C 8.697871 9.605006 9.358668 8.136343 7.052398 28 C 10.081118 10.988211 10.717046 9.472526 8.413225 29 C 10.846590 11.853364 11.708248 10.518024 9.377286 30 C 10.332276 11.439216 11.457121 10.361450 9.131462 31 C 8.978955 10.109909 10.189646 9.146668 7.884833 32 H 7.950990 8.403059 8.135530 7.371961 6.861306 33 H 9.105903 10.073209 10.138294 9.240115 8.181438 34 H 5.102808 5.998490 5.846028 4.729612 3.535348 35 H 6.804426 8.074362 8.403163 7.546261 6.171285 36 H 2.932182 4.252799 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247262 9.039765 8.662336 7.388245 6.405628 42 H 11.923647 12.919312 12.745113 11.534176 10.415440 43 H 11.065158 12.224296 12.324939 11.274809 10.012101 44 H 7.095109 8.253847 8.567159 7.791012 6.554647 45 H 5.426183 6.526765 6.825630 6.107252 4.917467 46 H 6.440606 7.428212 7.307457 6.150569 4.919986 47 H 6.779511 7.936333 8.091870 7.127203 5.814828 48 H 7.831911 8.934952 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626963 5.615416 6.434901 7.196441 7.206175 33 H 3.175270 3.709762 4.123659 4.110909 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340643 9.143679 10.514313 11.166373 10.527565 38 H 10.055500 10.629003 12.014581 12.850474 12.390217 39 H 8.144258 8.173404 9.454848 10.592513 10.577949 40 H 5.893159 6.116852 7.454666 8.467395 8.313495 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470694 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042234 4.992264 0.000000 35 H 2.835495 7.123683 4.774896 3.474305 0.000000 36 H 7.861101 8.762349 8.544079 5.215458 5.207899 37 H 9.150502 8.406363 9.278415 5.631154 6.818189 38 H 11.044666 9.158204 10.911176 7.021974 8.942642 39 H 9.440849 7.425840 9.519163 5.018948 8.084039 40 H 7.126619 6.496776 7.598602 2.751825 5.630517 41 H 3.369662 5.280051 4.272450 3.172680 4.523885 42 H 3.390750 7.977497 4.877984 6.933499 6.066761 43 H 2.136516 7.994204 4.119914 6.556855 4.579255 44 H 2.813419 5.156332 2.673259 3.645018 2.556160 45 H 4.109558 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427317 6.271335 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887289 5.749833 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312176 0.000000 38 H 4.712165 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959151 2.472218 0.000000 41 H 8.207643 8.803783 10.085488 7.323704 5.425323 42 H 11.096165 12.249418 13.921807 11.567044 9.485203 43 H 9.734939 11.177501 13.144215 11.543310 9.235526 44 H 6.030350 7.107081 9.061106 8.306154 6.113429 45 H 4.832722 5.528839 7.345032 6.678440 4.606716 46 H 5.806962 6.876205 8.453111 6.377275 4.041476 47 H 5.372187 6.964997 8.865014 7.545887 5.158540 48 H 6.702984 8.111893 9.923972 8.087152 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494498 6.390401 6.054174 4.766646 4.410675 47 H 4.896081 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609343008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000022 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3058 2552. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000075 0.000000764 0.000000312 2 9 0.000000370 0.000001104 0.000000671 3 9 -0.000000448 0.000000303 -0.000000165 4 8 -0.000000205 -0.000000075 -0.000000020 5 7 0.000000854 -0.000000167 0.000000414 6 7 0.000000631 -0.000000533 0.000000062 7 7 0.000001180 -0.000000486 0.000000351 8 7 -0.000000198 0.000000082 -0.000000087 9 7 -0.000000381 -0.000002099 -0.000001144 10 6 0.000001007 -0.000000862 0.000000276 11 6 0.000000739 -0.000000248 0.000000448 12 6 0.000000546 0.000000276 0.000000390 13 6 0.000000004 0.000000290 0.000000093 14 6 -0.000000167 0.000000694 0.000000198 15 6 -0.000000696 0.000000838 -0.000000029 16 6 -0.000000217 0.000000506 0.000000098 17 6 -0.000000012 0.000000290 0.000000157 18 6 -0.000000081 -0.000000073 -0.000000043 19 6 -0.000000370 -0.000001716 -0.000000986 20 6 -0.000000184 -0.000000474 -0.000000318 21 6 -0.000000026 -0.000000635 -0.000000330 22 6 -0.000000195 -0.000001002 -0.000000505 23 6 -0.000000233 -0.000001347 -0.000000745 24 6 -0.000000439 -0.000001139 -0.000000825 25 6 -0.000000465 -0.000000690 -0.000000568 26 6 0.000000006 0.000000537 0.000000099 27 6 -0.000000366 0.000000365 0.000000118 28 6 -0.000000242 0.000000463 0.000000134 29 6 -0.000000117 0.000000904 0.000000253 30 6 -0.000000022 0.000001126 0.000000608 31 6 0.000000190 0.000000817 0.000000589 32 1 0.000001080 -0.000001161 0.000000090 33 1 0.000000966 0.000000197 0.000000611 34 1 -0.000000156 -0.000000105 -0.000000228 35 1 -0.000000014 0.000000946 0.000000415 36 1 0.000000009 0.000000316 0.000000168 37 1 0.000000158 -0.000000469 -0.000000111 38 1 0.000000032 -0.000001181 -0.000000487 39 1 -0.000000608 -0.000001348 -0.000000977 40 1 -0.000000508 -0.000000615 -0.000000561 41 1 -0.000000379 0.000000053 -0.000000213 42 1 -0.000000178 0.000001044 0.000000321 43 1 0.000000176 0.000001416 0.000000714 44 1 0.000000690 0.000000460 0.000000622 45 1 0.000000558 0.000000056 0.000000302 46 1 -0.000000831 0.000000542 -0.000000229 47 1 -0.000000814 0.000001056 0.000000004 48 1 -0.000000718 0.000000982 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000616 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 0.000000036 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= 2.27D-11 DEPred=-5.80D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.97279948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-8.398112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979604 6.699426 2 9 0 -1.992928 10.817315 2.790000 3 9 0 2.391717 9.344661 -0.041143 4 8 0 1.083764 8.428165 4.480961 5 7 0 1.110816 11.214836 5.090537 6 7 0 2.125980 10.941475 5.938234 7 7 0 2.680513 12.652103 4.565139 8 7 0 -0.489387 7.380087 6.492350 9 7 0 3.766340 4.199559 11.972101 10 6 0 3.039768 11.828154 5.583327 11 6 0 1.458933 12.232370 4.281676 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352562 8.344648 4.379814 15 6 0 -1.369932 7.119550 3.456024 16 6 0 -1.475389 7.895774 5.810367 17 6 0 -2.183657 7.277684 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981160 4.681607 11.262026 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110610 6.362691 10.063656 22 6 0 0.820005 5.786798 10.912808 23 6 0 2.016299 5.273471 10.389818 24 6 0 2.265872 5.345478 9.012167 25 6 0 1.325431 5.920780 8.171877 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284522 1.974888 28 6 0 1.303364 9.709068 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997564 11.885210 6.083312 33 1 0 0.800413 12.633040 3.523722 34 1 0 0.898003 7.980132 5.330227 35 1 0 -2.210838 8.979667 4.144133 36 1 0 -2.733852 7.070066 8.960987 37 1 0 -1.020699 6.776040 10.485696 38 1 0 0.630809 5.739487 11.979771 39 1 0 3.190800 4.948445 8.607670 40 1 0 1.513911 5.969632 7.105313 41 1 0 1.961099 8.671642 2.422042 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471706 0.356968 44 1 0 -0.941790 11.087787 4.836460 45 1 0 -0.251482 10.115236 6.146728 46 1 0 -0.490350 6.497011 3.635664 47 1 0 -2.265416 6.519783 3.637636 48 1 0 -1.371620 7.427556 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447156 3.883776 5.610027 2.852692 0.000000 6 N 5.939288 5.185769 6.194626 3.086517 1.350509 7 N 7.633135 5.325281 5.678065 4.516453 2.192197 8 N 2.556046 5.270917 7.405866 2.760246 4.385320 9 N 9.349189 12.699403 13.140765 9.010800 10.179482 10 C 7.219426 5.844014 6.182425 4.074444 2.083232 11 C 6.595986 4.017812 5.281640 3.827850 1.345665 12 C 4.088692 3.015326 5.833804 2.422630 1.446345 13 C 4.036802 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715528 3.808567 5.597437 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346600 9.525983 4.976862 5.927837 18 C 2.543212 6.359076 8.775228 4.071884 5.348033 19 C 8.188817 11.582905 12.241453 7.976194 9.179791 20 C 3.982842 7.642768 9.471577 4.748527 6.060818 21 C 4.699232 8.734579 10.828701 6.071178 7.054581 22 C 6.073791 9.959855 11.624015 6.958093 7.965364 23 C 6.764639 10.225720 11.203593 6.762863 8.012622 24 C 6.297182 9.316316 9.898067 5.606440 7.152811 25 C 4.981852 7.997010 8.961787 4.468585 6.129254 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036067 4.683525 29 C 7.844186 3.617350 2.352990 4.949821 5.155657 30 C 6.931968 2.343692 3.610253 4.800010 4.714667 31 C 5.611593 1.354404 4.068872 3.688158 3.682271 32 H 8.007337 6.918981 6.822177 4.796762 3.125431 33 H 6.776546 3.411445 5.104307 4.321755 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250547 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257543 10.605828 6.040634 6.851349 37 H 4.423416 8.746478 11.360314 6.573821 7.304383 38 H 6.770045 10.822210 12.672824 7.979118 8.813138 39 H 7.122443 9.754996 9.734845 5.794634 7.480923 40 H 4.926433 7.376982 7.951930 3.621690 5.633291 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125094 43 H 7.374418 2.555528 4.510091 5.769582 5.443743 44 H 4.150518 2.316472 6.159689 3.361969 2.072170 45 H 3.497460 3.846189 6.772742 2.721005 2.044631 46 H 4.208448 4.651658 5.471227 2.630916 5.190209 47 H 3.463487 4.388795 6.572841 3.945900 5.962666 48 H 4.611363 3.467376 4.882059 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446438 0.000000 9 N 9.195203 11.291041 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976963 0.000000 11 C 2.203530 1.322417 5.676942 11.357500 2.087278 12 C 2.435019 3.603345 3.376480 10.049092 3.473956 13 C 3.297848 4.422836 2.970392 10.011489 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945890 3.172146 10.364902 6.792778 16 C 4.718316 6.437762 1.305080 8.894082 5.991812 17 C 6.039414 8.044844 2.306741 7.760519 7.355079 18 C 5.253640 7.379258 1.378673 6.862442 6.561253 19 C 8.261964 10.414773 6.486625 1.163221 9.128209 20 C 5.644372 7.883931 2.462906 5.393102 6.870759 21 C 6.556425 8.807994 3.732666 4.832395 7.737540 22 C 7.281666 9.533457 4.877861 3.510317 8.356357 23 C 7.207975 9.424027 5.089848 2.592209 8.192296 24 C 6.386221 8.563571 4.252125 3.510804 7.374344 25 C 5.553145 7.755999 2.871229 4.833460 6.673576 26 C 4.022949 4.382452 4.426895 11.345026 4.658966 27 C 4.396854 4.502872 5.181690 11.508516 4.787253 28 C 5.482415 5.080284 6.531170 12.821388 5.634383 29 C 6.175036 5.529954 7.207921 13.914758 6.305150 30 C 5.915512 5.427862 6.690447 13.789894 6.207718 31 C 4.908443 4.873112 5.365948 12.571722 5.433837 32 H 2.101074 2.151185 6.371513 9.685067 1.081949 33 H 3.232397 2.149346 6.170077 12.300220 3.147146 34 H 3.262998 5.058658 1.906682 8.163000 4.411178 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909617 8.932971 3.350806 7.717455 8.208695 37 H 6.923283 9.125792 4.073571 5.635903 8.126775 38 H 8.111497 10.342259 5.835940 3.493278 9.153657 39 H 6.646513 8.714860 4.891957 3.494492 7.516638 40 H 5.143532 7.243539 2.525531 5.647320 6.242352 41 H 4.188429 4.577607 4.923455 10.698694 4.595740 42 H 7.122882 6.256771 8.280926 14.915693 7.130757 43 H 6.712476 6.093365 7.452642 14.704488 6.974861 44 H 3.262902 3.954969 4.085790 10.978686 4.118102 45 H 2.525563 4.187328 2.767146 9.223508 3.752844 46 H 5.648033 6.985947 2.990064 9.638147 6.684027 47 H 6.642927 7.932706 3.470417 10.546508 7.753032 48 H 6.086542 6.954891 4.179175 11.326856 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393187 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901280 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214628 4.789581 4.817666 3.915578 4.672501 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395022 8.971959 8.927802 8.919858 9.263328 20 C 7.400797 5.369046 5.282674 4.933505 5.478243 21 C 8.387365 6.411941 6.528224 6.146272 6.769012 22 C 9.269603 7.492034 7.594786 7.344566 7.885155 23 C 9.276116 7.683370 7.628822 7.543308 7.934234 24 C 8.393925 6.839677 6.597727 6.598998 6.872927 25 C 7.415366 5.641206 5.342537 5.237034 5.562490 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752887 3.588085 2.534632 3.622767 3.664268 28 C 4.416886 4.729876 3.809715 4.770087 4.655182 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601930 4.874270 5.925669 34 H 4.415385 2.666159 1.923663 2.470061 3.065415 35 H 4.905732 2.736073 2.168891 1.093359 2.154217 36 H 8.131714 5.747487 5.876957 4.951734 5.671626 37 H 8.626121 6.565033 6.820625 6.312880 7.046719 38 H 10.104651 8.352786 8.556335 8.275263 8.863509 39 H 8.646915 7.296822 6.938836 7.074680 7.214806 40 H 6.870067 5.155191 4.626932 4.613644 4.791259 41 H 4.048356 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012785 5.081097 4.701141 5.099711 5.346362 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091911 4.227435 2.788685 2.170468 1.092470 47 H 6.849760 4.710492 3.514996 2.171235 1.092975 48 H 5.883052 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944596 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550083 10.519083 7.365225 28 C 6.126773 8.529385 7.903098 11.853124 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224542 7.967914 12.730616 9.097342 31 C 4.534389 6.862920 6.616153 11.491487 7.769959 32 H 6.778150 7.957513 7.075131 8.929953 7.175043 33 H 5.731467 7.623097 7.225668 11.307621 8.093145 34 H 2.422941 4.172674 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648069 2.675522 3.408054 39 H 6.187485 5.883557 4.634031 2.675960 3.408626 40 H 3.784550 4.035317 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787645 8.671978 13.627039 9.876252 44 H 3.379670 5.139484 5.008739 9.885170 6.130635 45 H 2.556775 3.927371 3.540335 8.132686 4.485848 46 H 2.766980 4.796042 4.187496 8.573709 5.083854 47 H 2.690401 4.482070 4.395357 9.435930 5.582072 48 H 3.436364 5.706830 5.403154 10.241447 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036278 9.077185 9.030880 7.922144 6.712030 27 C 8.697883 9.605016 9.358670 8.136333 7.052387 28 C 10.081129 10.988222 10.717048 9.472517 8.413215 29 C 10.846602 11.853374 11.708250 10.518015 9.377276 30 C 10.332288 11.439227 11.457123 10.361442 9.131452 31 C 8.978968 10.109920 10.189648 9.146660 7.884823 32 H 7.951003 8.403068 8.135509 7.371909 6.861256 33 H 9.105931 10.073232 10.138289 9.240084 8.181407 34 H 5.102819 5.998500 5.846029 4.729603 3.535336 35 H 6.804431 8.074366 8.403164 7.546259 6.171282 36 H 2.932176 4.252796 5.275722 5.289051 4.292008 37 H 1.085006 2.132889 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662337 7.388235 6.405617 42 H 11.923658 12.919322 12.745114 11.534168 10.415430 43 H 11.065171 12.224307 12.324941 11.274801 10.012093 44 H 7.095137 8.253872 8.567167 7.791003 6.554636 45 H 5.426212 6.526790 6.825638 6.107242 4.917454 46 H 6.440600 7.428207 7.307458 6.150575 4.919993 47 H 6.779499 7.936323 8.091869 7.127212 5.814837 48 H 7.831908 8.934949 8.934952 7.822166 6.539952 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626976 5.615435 6.434925 7.196466 7.206196 33 H 3.175254 3.709735 4.123632 4.110890 3.623963 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340665 9.143700 10.514333 11.166394 10.527587 38 H 10.055517 10.629020 12.014597 12.850491 12.390234 39 H 8.144240 8.173386 9.454830 10.592496 10.577932 40 H 5.893136 6.116828 7.454644 8.467375 8.313476 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653383 4.731828 5.436313 5.219642 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470709 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042227 4.992248 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861103 8.762339 8.544095 5.215459 5.207899 37 H 9.150524 8.406400 9.278468 5.631173 6.818198 38 H 11.044684 9.158230 10.911215 7.021988 8.942648 39 H 9.440832 7.425763 9.519111 5.018931 8.084034 40 H 7.126599 6.496698 7.598544 2.751795 5.630511 41 H 3.369662 5.280067 4.272418 3.172681 4.523885 42 H 3.390750 7.977525 4.877966 6.933499 6.066761 43 H 2.136516 7.994225 4.119915 6.556854 4.579255 44 H 2.813417 5.156331 2.673268 3.645019 2.556163 45 H 4.109555 4.603393 3.784967 2.558644 3.023074 46 H 4.246820 7.427318 6.271320 2.645509 3.063039 47 H 4.425965 8.601980 6.839898 3.873591 2.512081 48 H 3.062081 7.887297 5.749822 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312159 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302984 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803803 10.085504 7.323685 5.425299 42 H 11.096166 12.249438 13.921824 11.567027 9.485183 43 H 9.734940 11.177523 13.144232 11.543294 9.235508 44 H 6.030364 7.107127 9.061141 8.306133 6.113400 45 H 4.832730 5.528885 7.345067 6.678418 4.606683 46 H 5.806959 6.876196 8.453104 6.377285 4.041491 47 H 5.372180 6.964978 8.864999 7.545902 5.158562 48 H 6.702980 8.111888 9.923968 8.087159 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494496 6.390398 6.054171 4.766649 4.410675 47 H 4.896080 6.869823 5.981176 4.904674 4.824806 48 H 3.557383 5.128039 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609732866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2441 612. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000755 0.000000366 2 9 0.000000267 0.000001137 0.000000695 3 9 -0.000000508 0.000000321 -0.000000113 4 8 -0.000000114 -0.000000039 -0.000000212 5 7 0.000000629 -0.000000175 0.000000291 6 7 0.000000891 -0.000000661 0.000000244 7 7 0.000001024 -0.000000582 0.000000427 8 7 -0.000000230 0.000000060 -0.000000072 9 7 -0.000000478 -0.000002030 -0.000001228 10 6 0.000000959 -0.000000751 0.000000103 11 6 0.000001083 -0.000000028 0.000000486 12 6 0.000000479 0.000000100 0.000000366 13 6 0.000000058 0.000000370 0.000000203 14 6 -0.000000227 0.000000653 0.000000191 15 6 -0.000000639 0.000000817 0.000000011 16 6 -0.000000013 0.000000424 0.000000156 17 6 -0.000000020 0.000000315 0.000000095 18 6 -0.000000164 -0.000000009 -0.000000111 19 6 -0.000000108 -0.000001897 -0.000000766 20 6 -0.000000190 -0.000000476 -0.000000282 21 6 -0.000000047 -0.000000603 -0.000000356 22 6 -0.000000119 -0.000001017 -0.000000490 23 6 -0.000000442 -0.000001225 -0.000000819 24 6 -0.000000469 -0.000001147 -0.000000914 25 6 -0.000000409 -0.000000757 -0.000000563 26 6 -0.000000054 0.000000519 0.000000326 27 6 -0.000000131 0.000000304 -0.000000076 28 6 -0.000000321 0.000000544 0.000000044 29 6 -0.000000151 0.000000893 0.000000376 30 6 0.000000145 0.000001079 0.000000454 31 6 0.000000061 0.000000988 0.000000408 32 1 0.000001037 -0.000001179 0.000000059 33 1 0.000000916 0.000000178 0.000000622 34 1 -0.000000193 -0.000000181 -0.000000098 35 1 -0.000000068 0.000000970 0.000000402 36 1 0.000000073 0.000000312 0.000000153 37 1 0.000000163 -0.000000408 -0.000000111 38 1 0.000000071 -0.000001157 -0.000000476 39 1 -0.000000620 -0.000001384 -0.000000948 40 1 -0.000000547 -0.000000626 -0.000000581 41 1 -0.000000330 0.000000010 -0.000000174 42 1 -0.000000182 0.000001017 0.000000396 43 1 0.000000200 0.000001385 0.000000757 44 1 0.000000645 0.000000490 0.000000555 45 1 0.000000547 0.000000060 0.000000382 46 1 -0.000000833 0.000000544 -0.000000228 47 1 -0.000000835 0.000001062 0.000000014 48 1 -0.000000721 0.000001024 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000043 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= -1.96D-11 DEPred=-8.40D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.36441239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 -0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 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3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.523083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979601 6.699423 2 9 0 -1.992927 10.817310 2.790000 3 9 0 2.391730 9.344676 -0.041136 4 8 0 1.083767 8.428161 4.480961 5 7 0 1.110807 11.214838 5.090538 6 7 0 2.125984 10.941473 5.938219 7 7 0 2.680484 12.652129 4.565146 8 7 0 -0.489387 7.380078 6.492346 9 7 0 3.766335 4.199552 11.972101 10 6 0 3.039760 11.828167 5.583316 11 6 0 1.458904 12.232389 4.281691 12 6 0 -0.109656 10.439069 5.114311 13 6 0 -0.053139 9.196321 4.182763 14 6 0 -1.352559 8.344640 4.379810 15 6 0 -1.369923 7.119543 3.456019 16 6 0 -1.475388 7.895765 5.810362 17 6 0 -2.183655 7.277684 8.054404 18 6 0 -0.864064 7.030346 7.772207 19 6 0 2.981156 4.681600 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362737 10.063661 22 6 0 0.820025 5.786843 10.912814 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265847 5.345426 9.012160 25 6 0 1.325408 5.920729 8.171869 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188589 9.284528 1.974893 28 6 0 1.303374 9.709078 0.659855 29 6 0 0.339656 10.492830 0.044277 30 6 0 -0.778884 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997561 11.885223 6.083289 33 1 0 0.800371 12.633066 3.523752 34 1 0 0.898006 7.980125 5.330226 35 1 0 -2.210836 8.979657 4.144127 36 1 0 -2.733848 7.070068 8.960987 37 1 0 -1.020657 6.776128 10.485703 38 1 0 0.630848 5.739570 11.979781 39 1 0 3.190757 4.948354 8.607659 40 1 0 1.513870 5.969546 7.105300 41 1 0 1.961107 8.671649 2.422046 42 1 0 0.462840 10.805722 -0.986422 43 1 0 -1.565310 11.471708 0.356971 44 1 0 -0.941798 11.087774 4.836467 45 1 0 -0.251481 10.115225 6.146731 46 1 0 -0.490340 6.497005 3.635660 47 1 0 -2.265406 6.519774 3.637626 48 1 0 -1.371608 7.427551 2.407627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185762 6.194600 3.086512 1.350509 7 N 7.633127 5.325268 5.678068 4.516470 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385325 9 N 9.349188 12.699402 13.140765 9.010799 10.179488 10 C 7.219427 5.844003 6.182404 4.074448 2.083232 11 C 6.595973 4.017801 5.281655 3.827869 1.345665 12 C 4.088683 3.015327 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525983 4.976860 5.927830 18 C 2.543211 6.359073 8.775228 4.071883 5.348031 19 C 8.188816 11.582904 12.241453 7.976193 9.179797 20 C 3.982842 7.642765 9.471577 4.748525 6.060819 21 C 4.699233 8.734561 10.828687 6.071161 7.054547 22 C 6.073792 9.959839 11.624002 6.958078 7.965336 23 C 6.764638 10.225717 11.203593 6.762862 8.012626 24 C 6.297180 9.316327 9.898081 5.606455 7.152848 25 C 4.981849 7.997022 8.961802 4.468603 6.129294 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650420 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931966 2.343692 3.610253 4.800009 4.714660 31 C 5.611590 1.354404 4.068872 3.688158 3.682265 32 H 8.007342 6.918970 6.822144 4.796763 3.125431 33 H 6.776526 3.411433 5.104347 4.321780 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257539 10.605829 6.040632 6.851341 37 H 4.423418 8.746445 11.360289 6.573792 7.304320 38 H 6.770047 10.822186 12.672803 7.979096 8.813092 39 H 7.122440 9.755018 9.734872 5.794662 7.480986 40 H 4.926427 7.377008 7.951961 3.621731 5.633366 41 H 6.560960 4.513716 2.589530 2.251253 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125086 43 H 7.374415 2.555528 4.510091 5.769582 5.443735 44 H 4.150501 2.316474 6.159692 3.361969 2.072169 45 H 3.497454 3.846193 6.772740 2.721004 2.044632 46 H 4.208453 4.651660 5.471232 2.630914 5.190211 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467378 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453174 6.446449 0.000000 9 N 9.195215 11.291064 7.632472 0.000000 10 C 1.321805 1.358184 5.750366 9.976986 0.000000 11 C 2.203530 1.322417 5.676950 11.357514 2.087277 12 C 2.435020 3.603345 3.376478 10.049088 3.473956 13 C 3.297842 4.422842 2.970391 10.011487 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743678 6.945896 3.172145 10.364900 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039419 8.044839 2.306741 7.760518 7.355082 18 C 5.253647 7.379262 1.378673 6.862442 6.561262 19 C 8.261976 10.414795 6.486625 1.163221 9.128231 20 C 5.644380 7.883940 2.462905 5.393102 6.870771 21 C 6.556397 8.807962 3.732661 4.832395 7.737512 22 C 7.281643 9.533433 4.877857 3.510317 8.356336 23 C 7.207986 9.424045 5.089847 2.592210 8.192316 24 C 6.386268 8.563631 4.252127 3.510804 7.374405 25 C 5.553196 7.756058 2.871233 4.833460 6.673637 26 C 4.022934 4.382451 4.426895 11.345025 4.658954 27 C 4.396832 4.502877 5.181691 11.508516 4.787238 28 C 5.482391 5.080284 6.531170 12.821388 5.634362 29 C 6.175014 5.529946 7.207921 13.914757 6.305128 30 C 5.915495 5.427850 6.690447 13.789893 6.207699 31 C 4.908430 4.873103 5.365947 12.571721 5.433823 32 H 2.101074 2.151185 6.371528 9.685098 1.081949 33 H 3.232397 2.149346 6.170082 12.300232 3.147145 34 H 3.263000 5.058676 1.906682 8.162999 4.411189 35 H 5.086797 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932963 3.350806 7.717451 8.208697 37 H 6.923226 9.125724 4.073562 5.635904 8.126714 38 H 8.111455 10.342210 5.835935 3.493279 9.153613 39 H 6.646587 8.714955 4.891962 3.494491 7.516733 40 H 5.143619 7.243638 2.525540 5.647321 6.242452 41 H 4.188407 4.577619 4.923456 10.698694 4.595728 42 H 7.122859 6.256761 8.280926 14.915693 7.130733 43 H 6.712461 6.093349 7.452642 14.704487 6.974841 44 H 3.262905 3.954965 4.085783 10.978679 4.118102 45 H 2.525570 4.187327 2.767143 9.223501 3.752848 46 H 5.648028 6.985959 2.990062 9.638144 6.684029 47 H 6.642925 7.932711 3.470416 10.546507 7.753033 48 H 6.086533 6.954894 4.179173 11.326853 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915579 4.672506 18 C 6.681402 4.387817 4.270029 3.670742 4.346645 19 C 10.395035 8.971955 8.927801 8.919857 9.263326 20 C 7.400800 5.369038 5.282671 4.933504 5.478243 21 C 8.387329 6.411907 6.528205 6.146266 6.769018 22 C 9.269575 7.492006 7.594771 7.344562 7.885160 23 C 9.276126 7.683365 7.628819 7.543307 7.934232 24 C 8.393972 6.839696 6.597740 6.599001 6.872919 25 C 7.415414 5.641229 5.342552 5.237038 5.562482 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127952 3.614832 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601943 4.874274 5.925682 34 H 4.415403 2.666160 1.923664 2.470062 3.065413 35 H 4.905729 2.736074 2.168892 1.093359 2.154217 36 H 8.131700 5.747475 5.876953 4.951735 5.671632 37 H 8.626052 6.564977 6.820593 6.312869 7.046728 38 H 10.104601 8.352743 8.556311 8.275256 8.863517 39 H 8.646992 7.296859 6.938861 7.074686 7.214794 40 H 6.870152 5.155241 4.626966 4.613652 4.791243 41 H 4.048377 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081098 4.701141 5.099711 5.346365 44 H 2.716852 1.091089 2.189667 2.811059 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028507 2.502836 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290126 6.762853 27 C 4.871988 7.236015 6.550082 10.519083 7.365224 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992574 8.553282 12.906813 9.546379 30 C 5.875479 8.224539 7.967912 12.730615 9.097340 31 C 4.534388 6.862917 6.616150 11.491486 7.769957 32 H 6.778159 7.957522 7.075145 8.929982 7.175061 33 H 5.731464 7.623079 7.225661 11.307631 8.093143 34 H 2.422942 4.172673 3.157568 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828994 2.741412 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648070 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130613 6.268946 9.752243 6.897214 42 H 7.643354 10.059201 9.629523 13.923766 10.616396 43 H 6.521881 8.787642 8.671975 13.627037 9.876250 44 H 3.379662 5.139466 5.008726 9.885163 6.130624 45 H 2.556774 3.927360 3.540326 8.132679 4.485839 46 H 2.766980 4.796047 4.187498 8.573706 5.083855 47 H 2.690402 4.482079 4.395361 9.435930 5.582074 48 H 3.436364 5.706835 5.403155 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077170 9.030879 7.922157 6.712045 27 C 8.697867 9.605002 9.358669 8.136347 7.052402 28 C 10.081114 10.988208 10.717047 9.472530 8.413230 29 C 10.846586 11.853360 11.708249 10.518028 9.377290 30 C 10.332272 11.439213 11.457121 10.361454 9.131466 31 C 8.978950 10.109905 10.189646 9.146672 7.884836 32 H 7.950981 8.403052 8.135535 7.371979 6.861323 33 H 9.105892 10.073201 10.138296 9.240127 8.181450 34 H 5.102804 5.998487 5.846028 4.729616 3.535353 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932184 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247258 9.039762 8.662337 7.388250 6.405633 42 H 11.923643 12.919308 12.745113 11.534180 10.415444 43 H 11.065154 12.224292 12.324939 11.274812 10.012105 44 H 7.095100 8.253840 8.567158 7.791018 6.554654 45 H 5.426173 6.526757 6.825630 6.107259 4.917475 46 H 6.440608 7.428213 7.307456 6.150565 4.919982 47 H 6.779515 7.936336 8.091869 7.127199 5.814823 48 H 7.831912 8.934952 8.934950 7.822159 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626961 5.615413 6.434897 7.196437 7.206172 33 H 3.175275 3.709769 4.123666 4.110914 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340635 9.143672 10.514305 11.166365 10.527557 38 H 10.055494 10.628998 12.014576 12.850468 12.390211 39 H 8.144265 8.173412 9.454856 10.592521 10.577956 40 H 5.893168 6.116861 7.454675 8.467403 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636930 5.956818 5.402242 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042235 4.992268 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861100 8.762348 8.544073 5.215457 5.207899 37 H 9.150493 8.406344 9.278396 5.631147 6.818186 38 H 11.044660 9.158189 10.911162 7.021969 8.942640 39 H 9.440856 7.425868 9.519183 5.018955 8.084042 40 H 7.126627 6.496804 7.598623 2.751837 5.630520 41 H 3.369662 5.280047 4.272457 3.172680 4.523886 42 H 3.390750 7.977493 4.877989 6.933499 6.066761 43 H 2.136516 7.994201 4.119916 6.556855 4.579254 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109558 4.603398 3.784962 2.558643 3.023080 46 H 4.246823 7.427317 6.271340 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873590 2.512080 48 H 3.062083 7.887288 5.749836 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712168 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803777 10.085484 7.323713 5.425334 42 H 11.096165 12.249410 13.921801 11.567051 9.485211 43 H 9.734937 11.177492 13.144209 11.543317 9.235533 44 H 6.030346 7.107066 9.061095 8.306165 6.113442 45 H 4.832718 5.528823 7.345021 6.678452 4.606732 46 H 5.806964 6.876208 8.453113 6.377269 4.041469 47 H 5.372190 6.965003 8.865019 7.545880 5.158531 48 H 6.702985 8.111894 9.923973 8.087149 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054175 4.766646 4.410674 47 H 4.896082 6.869826 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608957209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000032 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2379 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3313 3038. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000100 0.000000758 0.000000327 2 9 0.000000373 0.000001105 0.000000671 3 9 -0.000000452 0.000000298 -0.000000153 4 8 -0.000000205 -0.000000073 0.000000007 5 7 0.000000894 -0.000000183 0.000000445 6 7 0.000000573 -0.000000530 0.000000044 7 7 0.000001193 -0.000000476 0.000000331 8 7 -0.000000146 0.000000070 -0.000000077 9 7 -0.000000357 -0.000002114 -0.000001125 10 6 0.000001012 -0.000000855 0.000000283 11 6 0.000000708 -0.000000270 0.000000436 12 6 0.000000568 0.000000326 0.000000386 13 6 -0.000000011 0.000000242 0.000000132 14 6 -0.000000157 0.000000688 0.000000184 15 6 -0.000000718 0.000000849 -0.000000031 16 6 -0.000000285 0.000000518 0.000000124 17 6 -0.000000025 0.000000294 0.000000159 18 6 -0.000000090 -0.000000049 -0.000000103 19 6 -0.000000515 -0.000001624 -0.000001110 20 6 -0.000000179 -0.000000469 -0.000000372 21 6 -0.000000002 -0.000000667 -0.000000255 22 6 -0.000000113 -0.000001046 -0.000000511 23 6 -0.000000198 -0.000001362 -0.000000758 24 6 -0.000000438 -0.000001151 -0.000000698 25 6 -0.000000426 -0.000000699 -0.000000554 26 6 -0.000000007 0.000000542 0.000000106 27 6 -0.000000344 0.000000348 0.000000114 28 6 -0.000000246 0.000000492 0.000000074 29 6 -0.000000122 0.000000894 0.000000280 30 6 -0.000000016 0.000001117 0.000000632 31 6 0.000000171 0.000000842 0.000000528 32 1 0.000001092 -0.000001165 0.000000097 33 1 0.000000978 0.000000198 0.000000615 34 1 -0.000000153 -0.000000094 -0.000000253 35 1 -0.000000008 0.000000949 0.000000419 36 1 -0.000000016 0.000000320 0.000000164 37 1 0.000000141 -0.000000475 -0.000000104 38 1 0.000000026 -0.000001182 -0.000000513 39 1 -0.000000628 -0.000001329 -0.000000976 40 1 -0.000000500 -0.000000612 -0.000000564 41 1 -0.000000378 0.000000045 -0.000000200 42 1 -0.000000178 0.000001043 0.000000325 43 1 0.000000185 0.000001411 0.000000716 44 1 0.000000685 0.000000452 0.000000645 45 1 0.000000559 0.000000052 0.000000286 46 1 -0.000000820 0.000000538 -0.000000224 47 1 -0.000000806 0.000001058 0.000000002 48 1 -0.000000717 0.000000978 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000617 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 0.000000045 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= -1.86D-11 DEPred=-1.52D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.98662145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.873532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979604 6.699427 2 9 0 -1.992928 10.817316 2.790000 3 9 0 2.391715 9.344659 -0.041144 4 8 0 1.083763 8.428165 4.480960 5 7 0 1.110817 11.214835 5.090537 6 7 0 2.125980 10.941475 5.938236 7 7 0 2.680517 12.652099 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766342 4.199562 11.972101 10 6 0 3.039769 11.828152 5.583329 11 6 0 1.458936 12.232367 4.281675 12 6 0 -0.109653 10.439077 5.114306 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344648 4.379814 15 6 0 -1.369934 7.119551 3.456025 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183658 7.277683 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981161 4.681609 11.262027 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063656 22 6 0 0.820002 5.786794 10.912807 23 6 0 2.016299 5.273472 10.389818 24 6 0 2.265875 5.345485 9.012168 25 6 0 1.325434 5.920786 8.171878 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188580 9.284522 1.974888 28 6 0 1.303363 9.709068 0.659848 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885207 6.083315 33 1 0 0.800419 12.633036 3.523719 34 1 0 0.898003 7.980132 5.330227 35 1 0 -2.210839 8.979668 4.144133 36 1 0 -2.733852 7.070065 8.960987 37 1 0 -1.020704 6.776031 10.485695 38 1 0 0.630805 5.739479 11.979770 39 1 0 3.190805 4.948456 8.607671 40 1 0 1.513915 5.969642 7.105314 41 1 0 1.961098 8.671641 2.422041 42 1 0 0.462828 10.805711 -0.986429 43 1 0 -1.565316 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251482 10.115237 6.146727 46 1 0 -0.490351 6.497011 3.635663 47 1 0 -2.265418 6.519784 3.637636 48 1 0 -1.371622 7.427557 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447157 3.883777 5.610027 2.852691 0.000000 6 N 5.939287 5.185769 6.194629 3.086518 1.350509 7 N 7.633136 5.325282 5.678064 4.516450 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140764 9.010799 10.179479 10 C 7.219426 5.844016 6.182427 4.074443 2.083232 11 C 6.595987 4.017813 5.281637 3.827848 1.345665 12 C 4.088693 3.015326 5.833804 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439854 3.848551 15 C 3.715527 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346601 9.525983 4.976862 5.927837 18 C 2.543212 6.359077 8.775228 4.071884 5.348032 19 C 8.188817 11.582906 12.241452 7.976194 9.179789 20 C 3.982842 7.642768 9.471577 4.748526 6.060817 21 C 4.699232 8.734581 10.828702 6.071180 7.054584 22 C 6.073791 9.959856 11.624016 6.958094 7.965365 23 C 6.764639 10.225720 11.203592 6.762863 8.012620 24 C 6.297183 9.316314 9.898065 5.606438 7.152805 25 C 4.981852 7.997008 8.961785 4.468582 6.129248 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931968 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918982 6.822180 4.796761 3.125431 33 H 6.776549 3.411447 5.104302 4.321751 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250546 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448585 7.257544 10.605828 6.040634 6.851350 37 H 4.423415 8.746481 11.360317 6.573824 7.304389 38 H 6.770045 10.822212 12.672825 7.979120 8.813142 39 H 7.122443 9.754994 9.734842 5.794631 7.480915 40 H 4.926433 7.376980 7.951927 3.621685 5.633282 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877646 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150520 2.316473 6.159689 3.361969 2.072170 45 H 3.497461 3.846189 6.772742 2.721005 2.044631 46 H 4.208447 4.651658 5.471227 2.630916 5.190208 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611362 3.467376 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195200 11.291036 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976958 0.000000 11 C 2.203530 1.322417 5.676941 11.357497 2.087278 12 C 2.435018 3.603345 3.376480 10.049091 3.473956 13 C 3.297849 4.422836 2.970392 10.011489 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364903 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261961 10.414769 6.486626 1.163221 9.128204 20 C 5.644370 7.883929 2.462906 5.393103 6.870756 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281667 9.533458 4.877861 3.510317 8.356357 23 C 7.207972 9.424023 5.089848 2.592210 8.192292 24 C 6.386214 8.563563 4.252124 3.510804 7.374335 25 C 5.553138 7.755991 2.871228 4.833460 6.673568 26 C 4.022951 4.382451 4.426895 11.345026 4.658967 27 C 4.396856 4.502872 5.181690 11.508516 4.787254 28 C 5.482418 5.080284 6.531170 12.821388 5.634385 29 C 6.175039 5.529955 7.207921 13.914757 6.305152 30 C 5.915514 5.427863 6.690447 13.789893 6.207720 31 C 4.908445 4.873113 5.365948 12.571722 5.433839 32 H 2.101074 2.151185 6.371511 9.685061 1.081949 33 H 3.232397 2.149346 6.170076 12.300217 3.147146 34 H 3.262997 5.058655 1.906682 8.163000 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909616 8.932971 3.350806 7.717456 8.208695 37 H 6.923288 9.125798 4.073571 5.635903 8.126780 38 H 8.111500 10.342262 5.835941 3.493278 9.153660 39 H 6.646503 8.714848 4.891956 3.494492 7.516626 40 H 5.143521 7.243527 2.525531 5.647320 6.242340 41 H 4.188431 4.577606 4.923454 10.698693 4.595741 42 H 7.122885 6.256772 8.280926 14.915693 7.130759 43 H 6.712478 6.093367 7.452643 14.704488 6.974863 44 H 3.262901 3.954970 4.085790 10.978685 4.118102 45 H 2.525562 4.187328 2.767145 9.223508 3.752843 46 H 5.648034 6.985946 2.990064 9.638148 6.684027 47 H 6.642927 7.932706 3.470417 10.546509 7.753032 48 H 6.086542 6.954891 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214629 4.789582 4.817666 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346643 19 C 10.395019 8.971958 8.927802 8.919858 9.263328 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411944 6.528225 6.146273 6.769012 22 C 9.269605 7.492037 7.594788 7.344567 7.885155 23 C 9.276114 7.683370 7.628821 7.543309 7.934234 24 C 8.393918 6.839674 6.597725 6.598998 6.872928 25 C 7.415360 5.641203 5.342535 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925668 34 H 4.415383 2.666159 1.923663 2.470061 3.065415 35 H 4.905732 2.736072 2.168891 1.093359 2.154218 36 H 8.131715 5.747488 5.876957 4.951734 5.671625 37 H 8.626128 6.565039 6.820628 6.312881 7.046718 38 H 10.104656 8.352790 8.556337 8.275263 8.863509 39 H 8.646905 7.296817 6.938833 7.074679 7.214808 40 H 6.870057 5.155186 4.626928 4.613643 4.791262 41 H 4.048353 3.828855 2.726278 3.862660 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529385 7.903098 11.853123 8.744972 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224542 7.967914 12.730616 9.097342 31 C 4.534389 6.862921 6.616153 11.491487 7.769959 32 H 6.778149 7.957512 7.075129 8.929947 7.175039 33 H 5.731467 7.623099 7.225668 11.307619 8.093144 34 H 2.422941 4.172674 3.157570 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829001 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752242 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521882 8.787646 8.671978 13.627039 9.876253 44 H 3.379671 5.139486 5.008740 9.885170 6.130636 45 H 2.556775 3.927372 3.540336 8.132686 4.485849 46 H 2.766980 4.796042 4.187496 8.573710 5.083854 47 H 2.690401 4.482069 4.395356 9.435931 5.582072 48 H 3.436364 5.706830 5.403154 10.241447 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030880 7.922142 6.712028 27 C 8.697884 9.605017 9.358669 8.136331 7.052385 28 C 10.081130 10.988223 10.717047 9.472514 8.413213 29 C 10.846604 11.853376 11.708250 10.518013 9.377274 30 C 10.332290 11.439229 11.457123 10.361440 9.131451 31 C 8.978969 10.109921 10.189647 9.146658 7.884821 32 H 7.951004 8.403067 8.135504 7.371899 6.861246 33 H 9.105935 10.073234 10.138287 9.240078 8.181402 34 H 5.102821 5.998501 5.846029 4.729601 3.535333 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662336 7.388232 6.405614 42 H 11.923660 12.919323 12.745114 11.534166 10.415429 43 H 11.065172 12.224309 12.324941 11.274799 10.012091 44 H 7.095141 8.253875 8.567167 7.791001 6.554634 45 H 5.426215 6.526792 6.825638 6.107239 4.917450 46 H 6.440600 7.428207 7.307459 6.150577 4.919995 47 H 6.779498 7.936322 8.091869 7.127214 5.814839 48 H 7.831908 8.934949 8.934953 7.822167 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626977 5.615437 6.434928 7.196469 7.206199 33 H 3.175251 3.709730 4.123627 4.110887 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340669 9.143703 10.514336 11.166396 10.527590 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144237 8.173382 9.454827 10.592493 10.577929 40 H 5.893132 6.116824 7.454641 8.467372 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731828 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992245 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861103 8.762338 8.544098 5.215459 5.207898 37 H 9.150527 8.406405 9.278476 5.631176 6.818199 38 H 11.044686 9.158233 10.911219 7.021990 8.942649 39 H 9.440829 7.425749 9.519101 5.018928 8.084033 40 H 7.126596 6.496684 7.598535 2.751791 5.630510 41 H 3.369662 5.280069 4.272414 3.172680 4.523885 42 H 3.390750 7.977528 4.877963 6.933499 6.066761 43 H 2.136516 7.994228 4.119915 6.556854 4.579255 44 H 2.813417 5.156330 2.673269 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558644 3.023074 46 H 4.246819 7.427318 6.271318 2.645509 3.063039 47 H 4.425965 8.601980 6.839897 3.873591 2.512081 48 H 3.062081 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803805 10.085506 7.323681 5.425294 42 H 11.096166 12.249441 13.921826 11.567023 9.485180 43 H 9.734941 11.177526 13.144235 11.543292 9.235505 44 H 6.030366 7.107133 9.061145 8.306128 6.113396 45 H 4.832731 5.528891 7.345071 6.678414 4.606677 46 H 5.806958 6.876195 8.453104 6.377287 4.041495 47 H 5.372179 6.964975 8.864997 7.545905 5.158566 48 H 6.702979 8.111888 9.923968 8.087160 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410675 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557383 5.128039 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610148987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000034 -0.000007 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000102 0.000000764 0.000000328 2 9 0.000000278 0.000001132 0.000000691 3 9 -0.000000497 0.000000321 -0.000000129 4 8 -0.000000137 -0.000000032 -0.000000229 5 7 0.000000698 -0.000000062 0.000000239 6 7 0.000000889 -0.000000649 0.000000223 7 7 0.000000951 -0.000000489 0.000000292 8 7 -0.000000304 0.000000081 -0.000000074 9 7 -0.000000440 -0.000002054 -0.000001191 10 6 0.000000945 -0.000000901 0.000000246 11 6 0.000001027 -0.000000106 0.000000525 12 6 0.000000493 0.000000056 0.000000371 13 6 0.000000076 0.000000442 0.000000156 14 6 -0.000000236 0.000000654 0.000000209 15 6 -0.000000620 0.000000809 0.000000008 16 6 0.000000033 0.000000418 0.000000137 17 6 0.000000005 0.000000312 0.000000089 18 6 -0.000000133 -0.000000035 -0.000000077 19 6 -0.000000265 -0.000001801 -0.000000916 20 6 -0.000000202 -0.000000468 -0.000000271 21 6 -0.000000020 -0.000000611 -0.000000346 22 6 -0.000000011 -0.000001062 -0.000000533 23 6 -0.000000416 -0.000001244 -0.000000760 24 6 -0.000000491 -0.000001151 -0.000000827 25 6 -0.000000372 -0.000000788 -0.000000536 26 6 -0.000000040 0.000000509 0.000000320 27 6 -0.000000176 0.000000323 -0.000000046 28 6 -0.000000310 0.000000512 0.000000096 29 6 -0.000000147 0.000000905 0.000000339 30 6 0.000000120 0.000001091 0.000000454 31 6 0.000000096 0.000000951 0.000000469 32 1 0.000001067 -0.000001155 0.000000064 33 1 0.000000950 0.000000168 0.000000643 34 1 -0.000000187 -0.000000192 -0.000000075 35 1 -0.000000066 0.000000962 0.000000402 36 1 0.000000075 0.000000302 0.000000179 37 1 0.000000139 -0.000000405 -0.000000117 38 1 0.000000056 -0.000001161 -0.000000504 39 1 -0.000000637 -0.000001361 -0.000000949 40 1 -0.000000552 -0.000000609 -0.000000597 41 1 -0.000000335 0.000000020 -0.000000190 42 1 -0.000000181 0.000001019 0.000000386 43 1 0.000000192 0.000001390 0.000000752 44 1 0.000000651 0.000000493 0.000000542 45 1 0.000000545 0.000000071 0.000000380 46 1 -0.000000847 0.000000548 -0.000000234 47 1 -0.000000843 0.000001056 0.000000015 48 1 -0.000000722 0.000001023 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000032 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= 3.55D-11 DEPred=-1.87D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.87092015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 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-0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-8.660284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344670 -0.041138 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938223 7 7 0 2.680493 12.652121 4.565142 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766336 4.199553 11.972101 10 6 0 3.039763 11.828163 5.583318 11 6 0 1.458913 12.232383 4.281685 12 6 0 -0.109654 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182763 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369926 7.119546 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981157 4.681602 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362720 10.063659 22 6 0 0.820017 5.786826 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265856 5.345445 9.012163 25 6 0 1.325417 5.920748 8.171872 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659853 29 6 0 0.339653 10.492826 0.044275 30 6 0 -0.778886 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885220 6.083294 33 1 0 0.800384 12.633058 3.523742 34 1 0 0.898005 7.980127 5.330227 35 1 0 -2.210837 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020673 6.776095 10.485700 38 1 0 0.630833 5.739539 11.979778 39 1 0 3.190773 4.948388 8.607663 40 1 0 1.513885 5.969578 7.105305 41 1 0 1.961104 8.671647 2.422045 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087779 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265410 6.519777 3.637630 48 1 0 -1.371612 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939292 5.185764 6.194607 3.086514 1.350509 7 N 7.633131 5.325271 5.678067 4.516465 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385324 9 N 9.349189 12.699402 13.140765 9.010800 10.179487 10 C 7.219428 5.844006 6.182410 4.074447 2.083232 11 C 6.595978 4.017804 5.281650 3.827864 1.345665 12 C 4.088687 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161980 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543211 6.359074 8.775228 4.071884 5.348032 19 C 8.188816 11.582905 12.241453 7.976194 9.179796 20 C 3.982842 7.642766 9.471577 4.748526 6.060819 21 C 4.699232 8.734568 10.828692 6.071168 7.054561 22 C 6.073791 9.959845 11.624007 6.958084 7.965347 23 C 6.764638 10.225718 11.203593 6.762863 8.012626 24 C 6.297181 9.316323 9.898076 5.606450 7.152836 25 C 4.981850 7.997018 8.961797 4.468596 6.129280 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800009 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918973 6.822154 4.796763 3.125431 33 H 6.776532 3.411436 5.104335 4.321772 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605828 6.040633 6.851345 37 H 4.423417 8.746457 11.360298 6.573803 7.304345 38 H 6.770047 10.822195 12.672811 7.979104 8.813111 39 H 7.122441 9.755010 9.734862 5.794652 7.480964 40 H 4.926429 7.376999 7.951949 3.621716 5.633339 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994215 6.125088 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316474 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463492 4.388796 6.572842 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446446 0.000000 9 N 9.195213 11.291059 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976981 0.000000 11 C 2.203530 1.322417 5.676948 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364901 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039419 8.044842 2.306741 7.760518 7.355083 18 C 5.253646 7.379262 1.378673 6.862442 6.561261 19 C 8.261974 10.414790 6.486625 1.163221 9.128226 20 C 5.644379 7.883938 2.462906 5.393102 6.870769 21 C 6.556410 8.807976 3.732663 4.832395 7.737525 22 C 7.281654 9.533445 4.877859 3.510317 8.356347 23 C 7.207984 9.424041 5.089847 2.592210 8.192312 24 C 6.386252 8.563612 4.252126 3.510804 7.374385 25 C 5.553178 7.756038 2.871231 4.833460 6.673616 26 C 4.022938 4.382451 4.426895 11.345025 4.658958 27 C 4.396838 4.502875 5.181690 11.508516 4.787242 28 C 5.482399 5.080283 6.531170 12.821388 5.634368 29 C 6.175021 5.529948 7.207921 13.914758 6.305134 30 C 5.915500 5.427853 6.690447 13.789893 6.207704 31 C 4.908434 4.873105 5.365947 12.571721 5.433827 32 H 2.101074 2.151185 6.371524 9.685091 1.081949 33 H 3.232397 2.149346 6.170080 12.300229 3.147145 34 H 3.262999 5.058670 1.906682 8.163000 4.411186 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909622 8.932967 3.350806 7.717452 8.208699 37 H 6.923250 9.125751 4.073565 5.635904 8.126739 38 H 8.111473 10.342231 5.835937 3.493278 9.153633 39 H 6.646561 8.714923 4.891960 3.494491 7.516700 40 H 5.143588 7.243603 2.525537 5.647321 6.242417 41 H 4.188414 4.577616 4.923455 10.698694 4.595732 42 H 7.122866 6.256764 8.280926 14.915693 7.130740 43 H 6.712465 6.093353 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648030 6.985955 2.990063 9.638145 6.684029 47 H 6.642926 7.932709 3.470417 10.546507 7.753033 48 H 6.086535 6.954893 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346645 19 C 10.395032 8.971956 8.927801 8.919857 9.263326 20 C 7.400800 5.369041 5.282672 4.933504 5.478243 21 C 8.387344 6.411920 6.528212 6.146269 6.769016 22 C 9.269587 7.492017 7.594777 7.344563 7.885158 23 C 9.276124 7.683367 7.628820 7.543308 7.934233 24 C 8.393956 6.839689 6.597735 6.599000 6.872922 25 C 7.415397 5.641221 5.342547 5.237036 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626079 6.564998 6.820605 6.312873 7.046725 38 H 10.104621 8.352759 8.556320 8.275258 8.863514 39 H 8.646966 7.296845 6.938852 7.074684 7.214799 40 H 6.870122 5.155223 4.626954 4.613649 4.791249 41 H 4.048371 3.828854 2.726278 3.862662 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081098 4.701141 5.099711 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290126 6.762853 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992575 8.553282 12.906813 9.546380 30 C 5.875479 8.224540 7.967912 12.730615 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778157 7.957521 7.075142 8.929976 7.175057 33 H 5.731465 7.623085 7.225664 11.307629 8.093144 34 H 2.422942 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139472 5.008730 9.885165 6.130628 45 H 2.556775 3.927364 3.540330 8.132681 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083855 47 H 2.690402 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030879 7.922152 6.712039 27 C 8.697873 9.605008 9.358669 8.136342 7.052397 28 C 10.081119 10.988213 10.717047 9.472525 8.413224 29 C 10.846592 11.853366 11.708249 10.518023 9.377285 30 C 10.332278 11.439218 11.457122 10.361449 9.131461 31 C 8.978957 10.109911 10.189646 9.146667 7.884831 32 H 7.950993 8.403062 8.135529 7.371956 6.861301 33 H 9.105907 10.073213 10.138295 9.240112 8.181435 34 H 5.102810 5.998492 5.846028 4.729611 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932181 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039767 8.662337 7.388244 6.405627 42 H 11.923649 12.919314 12.745114 11.534176 10.415439 43 H 11.065160 12.224298 12.324939 11.274808 10.012100 44 H 7.095113 8.253852 8.567161 7.791012 6.554647 45 H 5.426187 6.526769 6.825633 6.107252 4.917467 46 H 6.440605 7.428211 7.307456 6.150569 4.919986 47 H 6.779509 7.936331 8.091869 7.127203 5.814828 48 H 7.831910 8.934951 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175268 3.709759 4.123656 4.110907 3.623970 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340646 9.143682 10.514315 11.166375 10.527568 38 H 10.055503 10.629006 12.014584 12.850477 12.390219 39 H 8.144256 8.173402 9.454846 10.592512 10.577947 40 H 5.893156 6.116849 7.454663 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938186 4.996115 4.060392 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835495 7.123683 4.774897 3.474305 0.000000 36 H 7.861101 8.762347 8.544081 5.215458 5.207899 37 H 9.150505 8.406369 9.278423 5.631157 6.818190 38 H 11.044669 9.158209 10.911182 7.021976 8.942643 39 H 9.440847 7.425832 9.519158 5.018946 8.084039 40 H 7.126616 6.496767 7.598595 2.751821 5.630516 41 H 3.369662 5.280053 4.272445 3.172680 4.523885 42 H 3.390750 7.977502 4.877982 6.933499 6.066761 43 H 2.136516 7.994208 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246821 7.427317 6.271333 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749831 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803786 10.085492 7.323702 5.425321 42 H 11.096165 12.249420 13.921810 11.567042 9.485201 43 H 9.734938 11.177503 13.144218 11.543309 9.235524 44 H 6.030352 7.107088 9.061112 8.306153 6.113426 45 H 4.832723 5.528846 7.345038 6.678439 4.606713 46 H 5.806962 6.876203 8.453110 6.377275 4.041477 47 H 5.372186 6.964994 8.865011 7.545888 5.158542 48 H 6.702983 8.111892 9.923971 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609002600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000022 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 452. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 452. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 2242. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000066 0.000000746 0.000000366 2 9 0.000000337 0.000001116 0.000000688 3 9 -0.000000478 0.000000307 -0.000000132 4 8 -0.000000158 -0.000000083 -0.000000034 5 7 0.000000703 -0.000000312 0.000000443 6 7 0.000000703 -0.000000535 0.000000118 7 7 0.000001236 -0.000000589 0.000000483 8 7 -0.000000138 0.000000075 -0.000000119 9 7 -0.000000398 -0.000002084 -0.000001162 10 6 0.000000993 -0.000000712 0.000000120 11 6 0.000000904 -0.000000132 0.000000441 12 6 0.000000519 0.000000269 0.000000383 13 6 -0.000000003 0.000000240 0.000000178 14 6 -0.000000170 0.000000692 0.000000183 15 6 -0.000000702 0.000000839 -0.000000020 16 6 -0.000000196 0.000000487 0.000000144 17 6 -0.000000074 0.000000296 0.000000164 18 6 -0.000000154 -0.000000016 -0.000000122 19 6 -0.000000415 -0.000001694 -0.000001021 20 6 -0.000000171 -0.000000486 -0.000000327 21 6 -0.000000048 -0.000000646 -0.000000259 22 6 -0.000000122 -0.000001043 -0.000000510 23 6 -0.000000214 -0.000001353 -0.000000744 24 6 -0.000000435 -0.000001151 -0.000000737 25 6 -0.000000412 -0.000000702 -0.000000596 26 6 -0.000000039 0.000000546 0.000000160 27 6 -0.000000257 0.000000327 0.000000037 28 6 -0.000000267 0.000000515 0.000000047 29 6 -0.000000134 0.000000891 0.000000324 30 6 0.000000046 0.000001099 0.000000575 31 6 0.000000128 0.000000896 0.000000470 32 1 0.000001032 -0.000001183 0.000000070 33 1 0.000000913 0.000000205 0.000000571 34 1 -0.000000171 -0.000000106 -0.000000224 35 1 -0.000000026 0.000000962 0.000000410 36 1 0.000000019 0.000000325 0.000000142 37 1 0.000000158 -0.000000461 -0.000000113 38 1 0.000000031 -0.000001173 -0.000000493 39 1 -0.000000619 -0.000001344 -0.000000978 40 1 -0.000000516 -0.000000613 -0.000000565 41 1 -0.000000365 0.000000034 -0.000000187 42 1 -0.000000179 0.000001035 0.000000348 43 1 0.000000190 0.000001403 0.000000731 44 1 0.000000668 0.000000472 0.000000616 45 1 0.000000560 0.000000045 0.000000316 46 1 -0.000000819 0.000000539 -0.000000222 47 1 -0.000000811 0.000001063 0.000000006 48 1 -0.000000718 0.000000991 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000028 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -1.18D-11 DEPred=-8.66D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.61632675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.827623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817316 2.790000 3 9 0 2.391716 9.344660 -0.041144 4 8 0 1.083763 8.428165 4.480960 5 7 0 1.110817 11.214835 5.090537 6 7 0 2.125980 10.941474 5.938236 7 7 0 2.680517 12.652099 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766342 4.199563 11.972101 10 6 0 3.039770 11.828151 5.583329 11 6 0 1.458936 12.232367 4.281676 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344648 4.379814 15 6 0 -1.369934 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981161 4.681610 11.262027 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110611 6.362688 10.063656 22 6 0 0.820003 5.786796 10.912808 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265874 5.345484 9.012168 25 6 0 1.325433 5.920784 8.171877 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284522 1.974888 28 6 0 1.303363 9.709068 0.659849 29 6 0 0.339646 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885206 6.083314 33 1 0 0.800418 12.633037 3.523721 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979668 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020702 6.776034 10.485695 38 1 0 0.630806 5.739482 11.979770 39 1 0 3.190804 4.948454 8.607671 40 1 0 1.513914 5.969640 7.105314 41 1 0 1.961098 8.671642 2.422042 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115236 6.146728 46 1 0 -0.490352 6.497011 3.635663 47 1 0 -2.265418 6.519784 3.637636 48 1 0 -1.371623 7.427557 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939288 5.185769 6.194627 3.086517 1.350509 7 N 7.633137 5.325282 5.678063 4.516451 2.192197 8 N 2.556046 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140763 9.010799 10.179478 10 C 7.219427 5.844015 6.182426 4.074443 2.083232 11 C 6.595988 4.017813 5.281638 3.827848 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715527 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927837 18 C 2.543212 6.359077 8.775228 4.071884 5.348032 19 C 8.188817 11.582905 12.241452 7.976193 9.179788 20 C 3.982842 7.642768 9.471577 4.748526 6.060817 21 C 4.699232 8.734581 10.828701 6.071179 7.054582 22 C 6.073791 9.959856 11.624015 6.958093 7.965364 23 C 6.764639 10.225720 11.203592 6.762862 8.012619 24 C 6.297183 9.316315 9.898065 5.606438 7.152805 25 C 4.981852 7.997009 8.961785 4.468583 6.129249 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918982 6.822178 4.796761 3.125431 33 H 6.776549 3.411446 5.104304 4.321753 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257544 10.605828 6.040634 6.851350 37 H 4.423415 8.746480 11.360316 6.573823 7.304387 38 H 6.770045 10.822212 12.672824 7.979119 8.813140 39 H 7.122443 9.754994 9.734842 5.794631 7.480916 40 H 4.926433 7.376980 7.951927 3.621685 5.633284 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443743 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208447 4.651658 5.471227 2.630916 5.190208 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611362 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195198 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976957 0.000000 11 C 2.203530 1.322417 5.676941 11.357496 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044845 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261960 10.414768 6.486625 1.163221 9.128203 20 C 5.644369 7.883929 2.462906 5.393103 6.870756 21 C 6.556425 8.807995 3.732666 4.832395 7.737540 22 C 7.281665 9.533457 4.877861 3.510317 8.356356 23 C 7.207971 9.424022 5.089848 2.592210 8.192291 24 C 6.386214 8.563563 4.252124 3.510804 7.374336 25 C 5.553139 7.755992 2.871228 4.833460 6.673568 26 C 4.022950 4.382451 4.426895 11.345025 4.658966 27 C 4.396855 4.502872 5.181690 11.508515 4.787253 28 C 5.482417 5.080283 6.531170 12.821387 5.634384 29 C 6.175038 5.529955 7.207921 13.914757 6.305151 30 C 5.915513 5.427863 6.690447 13.789893 6.207719 31 C 4.908444 4.873113 5.365948 12.571721 5.433838 32 H 2.101074 2.151185 6.371511 9.685060 1.081949 33 H 3.232397 2.149346 6.170076 12.300217 3.147146 34 H 3.262997 5.058656 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909617 8.932972 3.350806 7.717455 8.208696 37 H 6.923286 9.125796 4.073571 5.635903 8.126778 38 H 8.111498 10.342260 5.835941 3.493278 9.153658 39 H 6.646504 8.714849 4.891956 3.494492 7.516627 40 H 5.143523 7.243529 2.525531 5.647320 6.242342 41 H 4.188430 4.577606 4.923454 10.698693 4.595740 42 H 7.122884 6.256771 8.280926 14.915692 7.130758 43 H 6.712478 6.093367 7.452643 14.704488 6.974862 44 H 3.262901 3.954969 4.085790 10.978685 4.118102 45 H 2.525563 4.187328 2.767145 9.223507 3.752844 46 H 5.648033 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546510 7.753031 48 H 6.086542 6.954891 4.179176 11.326857 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395018 8.971958 8.927802 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387366 6.411943 6.528225 6.146273 6.769013 22 C 9.269603 7.492035 7.594787 7.344567 7.885156 23 C 9.276113 7.683369 7.628821 7.543309 7.934235 24 C 8.393918 6.839674 6.597725 6.598998 6.872929 25 C 7.415360 5.641203 5.342535 5.237034 5.562492 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415384 2.666159 1.923663 2.470061 3.065416 35 H 4.905732 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747488 5.876957 4.951734 5.671625 37 H 8.626125 6.565037 6.820627 6.312881 7.046719 38 H 10.104653 8.352788 8.556336 8.275263 8.863510 39 H 8.646906 7.296817 6.938834 7.074680 7.214808 40 H 6.870059 5.155186 4.626929 4.613643 4.791262 41 H 4.048354 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529386 7.903098 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534389 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929946 7.175039 33 H 5.731467 7.623099 7.225668 11.307618 8.093144 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752242 6.897214 42 H 7.643354 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787646 8.671978 13.627038 9.876253 44 H 3.379671 5.139486 5.008740 9.885169 6.130636 45 H 2.556775 3.927372 3.540336 8.132685 4.485848 46 H 2.766980 4.796042 4.187496 8.573711 5.083855 47 H 2.690401 4.482069 4.395357 9.435932 5.582072 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077185 9.030880 7.922142 6.712028 27 C 8.697883 9.605017 9.358669 8.136331 7.052385 28 C 10.081130 10.988222 10.717047 9.472514 8.413213 29 C 10.846603 11.853375 11.708249 10.518013 9.377274 30 C 10.332289 11.439228 11.457123 10.361440 9.131451 31 C 8.978969 10.109921 10.189647 9.146658 7.884822 32 H 7.951003 8.403066 8.135503 7.371900 6.861247 33 H 9.105933 10.073233 10.138287 9.240079 8.181402 34 H 5.102820 5.998501 5.846029 4.729601 3.535334 35 H 6.804431 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292008 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039776 8.662336 7.388232 6.405614 42 H 11.923659 12.919323 12.745113 11.534166 10.415429 43 H 11.065172 12.224308 12.324940 11.274799 10.012091 44 H 7.095139 8.253874 8.567166 7.791001 6.554634 45 H 5.426214 6.526791 6.825638 6.107239 4.917451 46 H 6.440601 7.428208 7.307460 6.150578 4.919996 47 H 6.779499 7.936323 8.091870 7.127214 5.814840 48 H 7.831909 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196467 7.206198 33 H 3.175252 3.709732 4.123629 4.110888 3.623962 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340667 9.143702 10.514335 11.166395 10.527589 38 H 10.055518 10.629021 12.014598 12.850492 12.390235 39 H 8.144238 8.173383 9.454827 10.592493 10.577930 40 H 5.893133 6.116825 7.454641 8.467372 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992246 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861104 8.762339 8.544098 5.215459 5.207899 37 H 9.150526 8.406403 9.278473 5.631175 6.818199 38 H 11.044685 9.158231 10.911217 7.021989 8.942648 39 H 9.440830 7.425750 9.519102 5.018928 8.084034 40 H 7.126596 6.496686 7.598536 2.751791 5.630510 41 H 3.369662 5.280068 4.272415 3.172680 4.523885 42 H 3.390750 7.977526 4.877964 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579255 44 H 2.813416 5.156331 2.673269 3.645019 2.556163 45 H 4.109555 4.603393 3.784968 2.558644 3.023074 46 H 4.246819 7.427317 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873591 2.512081 48 H 3.062080 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803804 10.085505 7.323681 5.425295 42 H 11.096166 12.249440 13.921825 11.567024 9.485181 43 H 9.734941 11.177525 13.144234 11.543292 9.235506 44 H 6.030366 7.107131 9.061143 8.306129 6.113396 45 H 4.832731 5.528889 7.345070 6.678414 4.606678 46 H 5.806958 6.876196 8.453105 6.377288 4.041495 47 H 5.372179 6.964977 8.864998 7.545905 5.158566 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904674 4.824806 48 H 3.557384 5.128039 4.538490 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610105400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000020 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2077 1018. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000041 0.000000760 0.000000328 2 9 0.000000293 0.000001125 0.000000690 3 9 -0.000000492 0.000000319 -0.000000130 4 8 -0.000000143 -0.000000037 -0.000000195 5 7 0.000000714 -0.000000040 0.000000226 6 7 0.000000883 -0.000000693 0.000000262 7 7 0.000000927 -0.000000554 0.000000347 8 7 -0.000000231 0.000000072 -0.000000089 9 7 -0.000000371 -0.000002099 -0.000001131 10 6 0.000000981 -0.000000828 0.000000190 11 6 0.000000997 -0.000000061 0.000000465 12 6 0.000000473 0.000000098 0.000000368 13 6 0.000000054 0.000000386 0.000000150 14 6 -0.000000214 0.000000658 0.000000205 15 6 -0.000000643 0.000000813 0.000000004 16 6 -0.000000084 0.000000464 0.000000097 17 6 -0.000000014 0.000000321 0.000000080 18 6 -0.000000150 -0.000000053 -0.000000018 19 6 -0.000000540 -0.000001628 -0.000001158 20 6 -0.000000192 -0.000000465 -0.000000293 21 6 -0.000000011 -0.000000625 -0.000000289 22 6 0.000000103 -0.000001113 -0.000000574 23 6 -0.000000300 -0.000001313 -0.000000691 24 6 -0.000000498 -0.000001169 -0.000000656 25 6 -0.000000342 -0.000000796 -0.000000537 26 6 -0.000000033 0.000000521 0.000000277 27 6 -0.000000201 0.000000329 -0.000000023 28 6 -0.000000300 0.000000511 0.000000095 29 6 -0.000000139 0.000000900 0.000000336 30 6 0.000000106 0.000001095 0.000000477 31 6 0.000000107 0.000000930 0.000000485 32 1 0.000001071 -0.000001171 0.000000080 33 1 0.000000957 0.000000160 0.000000665 34 1 -0.000000184 -0.000000177 -0.000000106 35 1 -0.000000053 0.000000959 0.000000407 36 1 0.000000064 0.000000304 0.000000179 37 1 0.000000138 -0.000000398 -0.000000116 38 1 0.000000044 -0.000001139 -0.000000528 39 1 -0.000000668 -0.000001359 -0.000000969 40 1 -0.000000554 -0.000000621 -0.000000607 41 1 -0.000000346 0.000000025 -0.000000189 42 1 -0.000000181 0.000001025 0.000000375 43 1 0.000000188 0.000001395 0.000000747 44 1 0.000000665 0.000000480 0.000000561 45 1 0.000000552 0.000000067 0.000000377 46 1 -0.000000839 0.000000545 -0.000000232 47 1 -0.000000833 0.000001059 0.000000012 48 1 -0.000000720 0.000001017 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000040 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 2.23D-11 DEPred=-7.83D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.27931758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.564290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699424 2 9 0 -1.992927 10.817310 2.790000 3 9 0 2.391729 9.344675 -0.041136 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110808 11.214839 5.090537 6 7 0 2.125985 10.941475 5.938218 7 7 0 2.680484 12.652130 4.565144 8 7 0 -0.489386 7.380079 6.492346 9 7 0 3.766334 4.199549 11.972101 10 6 0 3.039760 11.828168 5.583315 11 6 0 1.458904 12.232389 4.281689 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182763 14 6 0 -1.352559 8.344640 4.379810 15 6 0 -1.369923 7.119543 3.456020 16 6 0 -1.475387 7.895767 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681598 11.262026 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110589 6.362733 10.063661 22 6 0 0.820024 5.786839 10.912813 23 6 0 2.016295 5.273465 10.389818 24 6 0 2.265848 5.345428 9.012161 25 6 0 1.325410 5.920732 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709077 0.659854 29 6 0 0.339655 10.492828 0.044276 30 6 0 -0.778885 10.860406 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997562 11.885225 6.083288 33 1 0 0.800372 12.633066 3.523750 34 1 0 0.898006 7.980126 5.330227 35 1 0 -2.210836 8.979658 4.144127 36 1 0 -2.733848 7.070069 8.960988 37 1 0 -1.020660 6.776121 10.485703 38 1 0 0.630845 5.739563 11.979781 39 1 0 3.190759 4.948359 8.607660 40 1 0 1.513873 5.969552 7.105301 41 1 0 1.961107 8.671649 2.422046 42 1 0 0.462839 10.805721 -0.986423 43 1 0 -1.565311 11.471706 0.356971 44 1 0 -0.941797 11.087775 4.836467 45 1 0 -0.251480 10.115227 6.146731 46 1 0 -0.490340 6.497005 3.635662 47 1 0 -2.265406 6.519774 3.637628 48 1 0 -1.371608 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185762 6.194600 3.086512 1.350509 7 N 7.633127 5.325267 5.678068 4.516470 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699402 13.140766 9.010800 10.179491 10 C 7.219427 5.844003 6.182405 4.074449 2.083232 11 C 6.595973 4.017801 5.281655 3.827869 1.345665 12 C 4.088683 3.015327 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715533 3.808569 5.597440 2.963710 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976861 5.927831 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188815 11.582904 12.241454 7.976194 9.179799 20 C 3.982842 7.642765 9.471578 4.748526 6.060820 21 C 4.699233 8.734563 10.828688 6.071163 7.054552 22 C 6.073792 9.959841 11.624004 6.958080 7.965340 23 C 6.764638 10.225718 11.203593 6.762863 8.012628 24 C 6.297180 9.316326 9.898081 5.606455 7.152848 25 C 4.981850 7.997022 8.961802 4.468602 6.129293 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800009 4.714660 31 C 5.611590 1.354404 4.068872 3.688157 3.682265 32 H 8.007342 6.918970 6.822145 4.796763 3.125431 33 H 6.776526 3.411433 5.104346 4.321780 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851342 37 H 4.423418 8.746448 11.360291 6.573795 7.304327 38 H 6.770047 10.822188 12.672805 7.979098 8.813098 39 H 7.122440 9.755017 9.734871 5.794660 7.480984 40 H 4.926428 7.377007 7.951959 3.621729 5.633363 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125086 43 H 7.374414 2.555528 4.510091 5.769582 5.443735 44 H 4.150501 2.316474 6.159692 3.361969 2.072169 45 H 3.497454 3.846193 6.772740 2.721004 2.044632 46 H 4.208453 4.651660 5.471232 2.630914 5.190211 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467378 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195218 11.291067 7.632472 0.000000 10 C 1.321805 1.358184 5.750366 9.976990 0.000000 11 C 2.203530 1.322417 5.676950 11.357517 2.087278 12 C 2.435020 3.603345 3.376479 10.049090 3.473956 13 C 3.297843 4.422842 2.970392 10.011488 4.295834 14 C 4.612206 5.903749 2.477550 10.051254 5.733747 15 C 5.743678 6.945896 3.172144 10.364899 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039420 8.044840 2.306741 7.760517 7.355083 18 C 5.253649 7.379263 1.378673 6.862441 6.561263 19 C 8.261979 10.414798 6.486624 1.163221 9.128234 20 C 5.644382 7.883942 2.462906 5.393101 6.870773 21 C 6.556402 8.807967 3.732662 4.832395 7.737518 22 C 7.281648 9.533438 4.877858 3.510316 8.356342 23 C 7.207989 9.424048 5.089847 2.592209 8.192319 24 C 6.386268 8.563631 4.252127 3.510803 7.374405 25 C 5.553195 7.756057 2.871233 4.833460 6.673636 26 C 4.022934 4.382451 4.426895 11.345025 4.658955 27 C 4.396833 4.502877 5.181691 11.508516 4.787238 28 C 5.482392 5.080284 6.531170 12.821388 5.634363 29 C 6.175015 5.529947 7.207921 13.914758 6.305128 30 C 5.915495 5.427850 6.690447 13.789893 6.207699 31 C 4.908430 4.873103 5.365947 12.571721 5.433823 32 H 2.101074 2.151185 6.371529 9.685102 1.081949 33 H 3.232397 2.149346 6.170082 12.300234 3.147146 34 H 3.263000 5.058676 1.906683 8.162999 4.411189 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932963 3.350806 7.717451 8.208698 37 H 6.923233 9.125731 4.073563 5.635904 8.126721 38 H 8.111461 10.342217 5.835936 3.493278 9.153621 39 H 6.646585 8.714953 4.891961 3.494491 7.516731 40 H 5.143615 7.243634 2.525539 5.647320 6.242448 41 H 4.188408 4.577619 4.923456 10.698695 4.595729 42 H 7.122860 6.256762 8.280926 14.915693 7.130734 43 H 6.712461 6.093349 7.452642 14.704488 6.974841 44 H 3.262905 3.954965 4.085784 10.978681 4.118101 45 H 2.525569 4.187327 2.767144 9.223503 3.752848 46 H 5.648029 6.985959 2.990061 9.638143 6.684029 47 H 6.642926 7.932711 3.470416 10.546505 7.753033 48 H 6.086533 6.954894 4.179173 11.326852 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214618 4.789570 4.817663 3.915579 4.672505 18 C 6.681403 4.387818 4.270030 3.670743 4.346645 19 C 10.395037 8.971956 8.927801 8.919857 9.263324 20 C 7.400801 5.369040 5.282672 4.933504 5.478243 21 C 8.387334 6.411910 6.528207 6.146267 6.769017 22 C 9.269579 7.492009 7.594772 7.344562 7.885159 23 C 9.276128 7.683367 7.628820 7.543307 7.934231 24 C 8.393972 6.839696 6.597740 6.599001 6.872919 25 C 7.415413 5.641229 5.342552 5.237038 5.562482 26 C 3.319386 2.518484 1.525002 2.538029 2.997902 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416897 4.729875 3.809715 4.770088 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220189 6.637874 7.643569 33 H 1.081054 2.858609 3.601943 4.874274 5.925681 34 H 4.415403 2.666160 1.923664 2.470062 3.065413 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131701 5.747476 5.876953 4.951735 5.671632 37 H 8.626059 6.564982 6.820595 6.312870 7.046727 38 H 10.104608 8.352748 8.556314 8.275256 8.863516 39 H 8.646990 7.296858 6.938860 7.074686 7.214794 40 H 6.870149 5.155238 4.626964 4.613651 4.791243 41 H 4.048376 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081098 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535700 1.469431 4.229880 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424900 23 C 6.327695 5.206787 4.270244 1.428988 2.800893 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247887 5.756033 10.290126 6.762853 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579275 8.992574 8.553282 12.906813 9.546380 30 C 5.875478 8.224539 7.967912 12.730615 9.097340 31 C 4.534388 6.862917 6.616150 11.491486 7.769957 32 H 6.778159 7.957522 7.075146 8.929986 7.175063 33 H 5.731464 7.623080 7.225662 11.307633 8.093144 34 H 2.422942 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828994 2.741412 2.729874 4.583036 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675959 3.408625 40 H 3.784554 4.035309 2.687867 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521880 8.787642 8.671975 13.627038 9.876250 44 H 3.379662 5.139467 5.008726 9.885164 6.130625 45 H 2.556775 3.927361 3.540327 8.132680 4.485840 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482078 4.395360 9.435928 5.582074 48 H 3.436364 5.706834 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030879 7.922157 6.712044 27 C 8.697869 9.605004 9.358669 8.136347 7.052402 28 C 10.081115 10.988210 10.717048 9.472530 8.413229 29 C 10.846588 11.853362 11.708249 10.518028 9.377289 30 C 10.332273 11.439214 11.457122 10.361454 9.131465 31 C 8.978952 10.109906 10.189646 9.146671 7.884836 32 H 7.950987 8.403058 8.135539 7.371979 6.861323 33 H 9.105897 10.073206 10.138298 9.240127 8.181449 34 H 5.102806 5.998489 5.846028 4.729616 3.535352 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932183 4.252800 5.275718 5.289042 4.291999 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039764 8.662337 7.388249 6.405633 42 H 11.923644 12.919310 12.745114 11.534180 10.415444 43 H 11.065155 12.224294 12.324939 11.274812 10.012104 44 H 7.095103 8.253844 8.567160 7.791018 6.554653 45 H 5.426177 6.526761 6.825632 6.107259 4.917474 46 H 6.440607 7.428211 7.307455 6.150565 4.919982 47 H 6.779513 7.936334 8.091867 7.127198 5.814823 48 H 7.831911 8.934951 8.934949 7.822159 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626961 5.615414 6.434898 7.196437 7.206173 33 H 3.175274 3.709768 4.123666 4.110914 3.623973 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340638 9.143674 10.514308 11.166367 10.527560 38 H 10.055496 10.629000 12.014578 12.850470 12.390213 39 H 8.144264 8.173411 9.454855 10.592520 10.577955 40 H 5.893166 6.116860 7.454673 8.467402 8.313502 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007286 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042236 4.992268 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861100 8.762349 8.544073 5.215457 5.207899 37 H 9.150496 8.406352 9.278402 5.631150 6.818187 38 H 11.044662 9.158197 10.911168 7.021971 8.942641 39 H 9.440854 7.425866 9.519181 5.018954 8.084041 40 H 7.126625 6.496800 7.598619 2.751834 5.630519 41 H 3.369662 5.280048 4.272456 3.172680 4.523886 42 H 3.390750 7.977493 4.877989 6.933499 6.066761 43 H 2.136516 7.994202 4.119915 6.556854 4.579254 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109558 4.603398 3.784962 2.558643 3.023080 46 H 4.246822 7.427317 6.271339 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749836 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312180 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803779 10.085486 7.323711 5.425332 42 H 11.096165 12.249412 13.921803 11.567050 9.485209 43 H 9.734937 11.177495 13.144211 11.543316 9.235532 44 H 6.030347 7.107071 9.061099 8.306164 6.113439 45 H 4.832719 5.528828 7.345026 6.678451 4.606729 46 H 5.806964 6.876206 8.453112 6.377269 4.041469 47 H 5.372190 6.965001 8.865016 7.545880 5.158532 48 H 6.702985 8.111893 9.923972 8.087149 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054174 4.766646 4.410675 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608704278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000028 0.000007 -0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000073 0.000000754 0.000000359 2 9 0.000000350 0.000001114 0.000000676 3 9 -0.000000469 0.000000301 -0.000000136 4 8 -0.000000175 -0.000000070 -0.000000014 5 7 0.000000799 -0.000000312 0.000000498 6 7 0.000000590 -0.000000502 0.000000040 7 7 0.000001283 -0.000000509 0.000000410 8 7 -0.000000133 0.000000061 -0.000000076 9 7 -0.000000402 -0.000002084 -0.000001167 10 6 0.000000983 -0.000000775 0.000000186 11 6 0.000000805 -0.000000225 0.000000460 12 6 0.000000568 0.000000319 0.000000382 13 6 -0.000000016 0.000000234 0.000000179 14 6 -0.000000158 0.000000685 0.000000174 15 6 -0.000000718 0.000000849 -0.000000024 16 6 -0.000000246 0.000000476 0.000000193 17 6 -0.000000035 0.000000290 0.000000161 18 6 -0.000000112 -0.000000008 -0.000000177 19 6 -0.000000308 -0.000001752 -0.000000920 20 6 -0.000000184 -0.000000471 -0.000000380 21 6 -0.000000044 -0.000000649 -0.000000248 22 6 -0.000000235 -0.000000990 -0.000000475 23 6 -0.000000218 -0.000001349 -0.000000779 24 6 -0.000000433 -0.000001136 -0.000000836 25 6 -0.000000433 -0.000000686 -0.000000602 26 6 -0.000000026 0.000000537 0.000000154 27 6 -0.000000277 0.000000324 0.000000067 28 6 -0.000000263 0.000000521 0.000000024 29 6 -0.000000132 0.000000887 0.000000317 30 6 0.000000021 0.000001103 0.000000609 31 6 0.000000128 0.000000898 0.000000459 32 1 0.000001064 -0.000001173 0.000000082 33 1 0.000000936 0.000000214 0.000000575 34 1 -0.000000162 -0.000000104 -0.000000237 35 1 -0.000000020 0.000000958 0.000000414 36 1 -0.000000009 0.000000326 0.000000146 37 1 0.000000156 -0.000000479 -0.000000110 38 1 0.000000028 -0.000001184 -0.000000486 39 1 -0.000000606 -0.000001339 -0.000000980 40 1 -0.000000504 -0.000000611 -0.000000547 41 1 -0.000000367 0.000000032 -0.000000184 42 1 -0.000000179 0.000001037 0.000000344 43 1 0.000000194 0.000001403 0.000000725 44 1 0.000000670 0.000000462 0.000000640 45 1 0.000000558 0.000000043 0.000000288 46 1 -0.000000815 0.000000539 -0.000000220 47 1 -0.000000807 0.000001061 0.000000004 48 1 -0.000000717 0.000000984 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000042 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= -8.64D-12 DEPred=-1.56D-11 R= 5.52D-01 Trust test= 5.52D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.76568560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000032 0.000004 NO Predicted change in Energy=-1.840733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938238 7 7 0 2.680520 12.652096 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766344 4.199565 11.972101 10 6 0 3.039770 11.828149 5.583331 11 6 0 1.458939 12.232365 4.281675 12 6 0 -0.109653 10.439077 5.114306 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110613 6.362684 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265876 5.345489 9.012168 25 6 0 1.325435 5.920789 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997565 11.885204 6.083318 33 1 0 0.800422 12.633034 3.523718 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020706 6.776027 10.485694 38 1 0 0.630804 5.739476 11.979769 39 1 0 3.190808 4.948462 8.607671 40 1 0 1.513917 5.969647 7.105314 41 1 0 1.961097 8.671641 2.422041 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836459 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852690 0.000000 6 N 5.939287 5.185770 6.194630 3.086518 1.350509 7 N 7.633138 5.325284 5.678063 4.516449 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349189 12.699402 13.140762 9.010798 10.179476 10 C 7.219427 5.844017 6.182428 4.074442 2.083232 11 C 6.595989 4.017815 5.281636 3.827846 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715526 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775228 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179786 20 C 3.982842 7.642768 9.471576 4.748526 6.060816 21 C 4.699232 8.734582 10.828702 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012618 24 C 6.297183 9.316314 9.898063 5.606437 7.152801 25 C 4.981853 7.997008 8.961783 4.468581 6.129244 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918984 6.822181 4.796761 3.125431 33 H 6.776551 3.411448 5.104299 4.321750 2.136015 34 H 4.098935 4.781197 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746483 11.360317 6.573825 7.304391 38 H 6.770045 10.822213 12.672825 7.979120 8.813143 39 H 7.122443 9.754992 9.734839 5.794628 7.480909 40 H 4.926433 7.376978 7.951924 3.621682 5.633277 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846188 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195195 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976953 0.000000 11 C 2.203530 1.322417 5.676940 11.357493 2.087278 12 C 2.435018 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422835 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253638 7.379256 1.378673 6.862442 6.561250 19 C 8.261957 10.414764 6.486625 1.163221 9.128199 20 C 5.644367 7.883927 2.462906 5.393102 6.870753 21 C 6.556426 8.807996 3.732667 4.832395 7.737540 22 C 7.281665 9.533457 4.877861 3.510317 8.356355 23 C 7.207969 9.424019 5.089848 2.592209 8.192288 24 C 6.386209 8.563557 4.252124 3.510804 7.374329 25 C 5.553133 7.755986 2.871228 4.833460 6.673562 26 C 4.022951 4.382452 4.426895 11.345025 4.658968 27 C 4.396857 4.502871 5.181690 11.508515 4.787255 28 C 5.482419 5.080283 6.531170 12.821386 5.634386 29 C 6.175040 5.529956 7.207921 13.914756 6.305153 30 C 5.915515 5.427865 6.690447 13.789892 6.207721 31 C 4.908446 4.873114 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371509 9.685054 1.081949 33 H 3.232396 2.149346 6.170076 12.300214 3.147146 34 H 3.262997 5.058654 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932972 3.350807 7.717456 8.208694 37 H 6.923289 9.125800 4.073572 5.635902 8.126781 38 H 8.111500 10.342262 5.835941 3.493278 9.153660 39 H 6.646496 8.714839 4.891956 3.494492 7.516617 40 H 5.143515 7.243520 2.525530 5.647320 6.242332 41 H 4.188432 4.577604 4.923454 10.698692 4.595741 42 H 7.122886 6.256773 8.280926 14.915691 7.130761 43 H 6.712479 6.093369 7.452643 14.704487 6.974865 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985945 2.990065 9.638149 6.684026 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086543 6.954891 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395016 8.971957 8.927801 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411945 6.528226 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276111 7.683369 7.628821 7.543309 7.934235 24 C 8.393913 6.839672 6.597724 6.598998 6.872929 25 C 7.415355 5.641201 5.342533 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925667 34 H 4.415382 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626130 6.565041 6.820629 6.312882 7.046718 38 H 10.104656 8.352791 8.556338 8.275264 8.863509 39 H 8.646898 7.296814 6.938831 7.074679 7.214809 40 H 6.870051 5.155182 4.626926 4.613643 4.791263 41 H 4.048352 3.828855 2.726278 3.862660 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764677 2.452392 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778148 7.957511 7.075127 8.929941 7.175036 33 H 5.731467 7.623101 7.225668 11.307616 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139487 5.008741 9.885169 6.130637 45 H 2.556775 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052383 28 C 10.081130 10.988223 10.717046 9.472513 8.413212 29 C 10.846604 11.853376 11.708249 10.518012 9.377273 30 C 10.332291 11.439229 11.457122 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884820 32 H 7.951003 8.403065 8.135498 7.371892 6.861240 33 H 9.105935 10.073234 10.138285 9.240074 8.181398 34 H 5.102821 5.998501 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388231 6.405613 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095142 8.253876 8.567167 7.790999 6.554633 45 H 5.426216 6.526793 6.825638 6.107238 4.917449 46 H 6.440600 7.428208 7.307460 6.150579 4.919997 47 H 6.779498 7.936322 8.091871 7.127216 5.814841 48 H 7.831908 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434930 7.196470 7.206200 33 H 3.175250 3.709728 4.123625 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340670 9.143704 10.514337 11.166398 10.527592 38 H 10.055520 10.629022 12.014599 12.850493 12.390237 39 H 8.144235 8.173380 9.454824 10.592490 10.577927 40 H 5.893130 6.116822 7.454638 8.467369 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762337 8.544100 5.215459 5.207898 37 H 9.150529 8.406406 9.278479 5.631177 6.818200 38 H 11.044687 9.158231 10.911220 7.021990 8.942649 39 H 9.440828 7.425739 9.519095 5.018926 8.084033 40 H 7.126594 6.496676 7.598529 2.751788 5.630509 41 H 3.369662 5.280070 4.272411 3.172680 4.523885 42 H 3.390750 7.977530 4.877961 6.933499 6.066762 43 H 2.136516 7.994229 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271316 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512081 48 H 3.062080 7.887298 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323678 5.425291 42 H 11.096166 12.249442 13.921826 11.567021 9.485178 43 H 9.734942 11.177527 13.144236 11.543290 9.235503 44 H 6.030368 7.107136 9.061146 8.306126 6.113393 45 H 4.832732 5.528894 7.345073 6.678411 4.606674 46 H 5.806958 6.876195 8.453104 6.377289 4.041497 47 H 5.372178 6.964975 8.864997 7.545907 5.158568 48 H 6.702979 8.111888 9.923968 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610603870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000031 -0.000007 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2248 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2289 257. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000100 0.000000773 0.000000307 2 9 0.000000299 0.000001124 0.000000686 3 9 -0.000000483 0.000000319 -0.000000142 4 8 -0.000000157 -0.000000036 -0.000000208 5 7 0.000000770 0.000000017 0.000000219 6 7 0.000000876 -0.000000669 0.000000223 7 7 0.000000895 -0.000000473 0.000000251 8 7 -0.000000324 0.000000086 -0.000000057 9 7 -0.000000426 -0.000002066 -0.000001177 10 6 0.000000958 -0.000000954 0.000000303 11 6 0.000000954 -0.000000126 0.000000495 12 6 0.000000496 0.000000068 0.000000375 13 6 0.000000083 0.000000443 0.000000127 14 6 -0.000000237 0.000000650 0.000000207 15 6 -0.000000620 0.000000810 0.000000002 16 6 0.000000030 0.000000443 0.000000101 17 6 0.000000019 0.000000311 0.000000097 18 6 -0.000000101 -0.000000061 -0.000000054 19 6 -0.000000337 -0.000001755 -0.000000982 20 6 -0.000000205 -0.000000466 -0.000000266 21 6 -0.000000002 -0.000000616 -0.000000362 22 6 0.000000038 -0.000001083 -0.000000557 23 6 -0.000000411 -0.000001246 -0.000000760 24 6 -0.000000501 -0.000001153 -0.000000765 25 6 -0.000000381 -0.000000789 -0.000000513 26 6 -0.000000026 0.000000514 0.000000277 27 6 -0.000000222 0.000000340 -0.000000014 28 6 -0.000000298 0.000000491 0.000000134 29 6 -0.000000140 0.000000911 0.000000313 30 6 0.000000093 0.000001101 0.000000475 31 6 0.000000120 0.000000913 0.000000517 32 1 0.000001087 -0.000001152 0.000000077 33 1 0.000000974 0.000000160 0.000000668 34 1 -0.000000184 -0.000000183 -0.000000091 35 1 -0.000000059 0.000000958 0.000000405 36 1 0.000000068 0.000000297 0.000000190 37 1 0.000000135 -0.000000405 -0.000000113 38 1 0.000000054 -0.000001159 -0.000000508 39 1 -0.000000641 -0.000001362 -0.000000952 40 1 -0.000000549 -0.000000613 -0.000000600 41 1 -0.000000346 0.000000030 -0.000000200 42 1 -0.000000180 0.000001024 0.000000371 43 1 0.000000186 0.000001397 0.000000745 44 1 0.000000661 0.000000484 0.000000547 45 1 0.000000546 0.000000077 0.000000377 46 1 -0.000000849 0.000000548 -0.000000236 47 1 -0.000000842 0.000001055 0.000000014 48 1 -0.000000722 0.000001018 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000617 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 0.000000035 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= -2.55D-11 DEPred=-1.84D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.12192878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-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 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 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-0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.865045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680493 12.652122 4.565142 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766335 4.199553 11.972101 10 6 0 3.039763 11.828163 5.583317 11 6 0 1.458913 12.232384 4.281685 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369926 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362719 10.063659 22 6 0 0.820017 5.786825 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265856 5.345445 9.012164 25 6 0 1.325417 5.920748 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885220 6.083294 33 1 0 0.800384 12.633059 3.523742 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020673 6.776094 10.485701 38 1 0 0.630832 5.739538 11.979778 39 1 0 3.190773 4.948388 8.607664 40 1 0 1.513886 5.969579 7.105305 41 1 0 1.961105 8.671647 2.422045 42 1 0 0.462836 10.805717 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939292 5.185764 6.194607 3.086513 1.350509 7 N 7.633131 5.325271 5.678067 4.516465 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385324 9 N 9.349188 12.699402 13.140766 9.010800 10.179488 10 C 7.219428 5.844006 6.182411 4.074447 2.083232 11 C 6.595977 4.017804 5.281651 3.827864 1.345665 12 C 4.088687 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775228 4.071884 5.348033 19 C 8.188816 11.582905 12.241454 7.976194 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734568 10.828693 6.071168 7.054562 22 C 6.073791 9.959845 11.624008 6.958084 7.965348 23 C 6.764638 10.225718 11.203593 6.762863 8.012626 24 C 6.297181 9.316323 9.898077 5.606450 7.152836 25 C 4.981850 7.997018 8.961797 4.468597 6.129280 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800009 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918973 6.822154 4.796763 3.125431 33 H 6.776532 3.411436 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851345 37 H 4.423417 8.746458 11.360299 6.573804 7.304345 38 H 6.770046 10.822195 12.672812 7.979105 8.813112 39 H 7.122441 9.755010 9.734863 5.794652 7.480964 40 H 4.926429 7.376999 7.951950 3.621716 5.633339 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994215 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463492 4.388796 6.572842 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446446 0.000000 9 N 9.195214 11.291060 7.632472 0.000000 10 C 1.321805 1.358184 5.750362 9.976982 0.000000 11 C 2.203530 1.322417 5.676948 11.357512 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039419 8.044842 2.306741 7.760518 7.355083 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261975 10.414791 6.486625 1.163221 9.128227 20 C 5.644379 7.883939 2.462906 5.393102 6.870769 21 C 6.556411 8.807977 3.732663 4.832395 7.737526 22 C 7.281655 9.533446 4.877859 3.510316 8.356348 23 C 7.207985 9.424042 5.089847 2.592209 8.192312 24 C 6.386253 8.563612 4.252126 3.510803 7.374385 25 C 5.553179 7.756038 2.871231 4.833460 6.673617 26 C 4.022938 4.382451 4.426895 11.345026 4.658958 27 C 4.396838 4.502876 5.181691 11.508517 4.787242 28 C 5.482398 5.080284 6.531170 12.821389 5.634368 29 C 6.175021 5.529949 7.207921 13.914758 6.305134 30 C 5.915500 5.427853 6.690447 13.789893 6.207704 31 C 4.908434 4.873105 5.365947 12.571721 5.433827 32 H 2.101074 2.151185 6.371524 9.685092 1.081949 33 H 3.232397 2.149346 6.170081 12.300230 3.147146 34 H 3.262999 5.058670 1.906682 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932967 3.350806 7.717452 8.208699 37 H 6.923251 9.125752 4.073565 5.635903 8.126740 38 H 8.111474 10.342232 5.835937 3.493278 9.153634 39 H 6.646561 8.714923 4.891960 3.494491 7.516700 40 H 5.143588 7.243603 2.525537 5.647320 6.242417 41 H 4.188414 4.577616 4.923456 10.698695 4.595732 42 H 7.122866 6.256764 8.280926 14.915693 7.130740 43 H 6.712465 6.093353 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648030 6.985955 2.990063 9.638145 6.684029 47 H 6.642926 7.932709 3.470417 10.546506 7.753033 48 H 6.086535 6.954893 4.179174 11.326853 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395033 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369042 5.282673 4.933504 5.478243 21 C 8.387344 6.411920 6.528212 6.146269 6.769016 22 C 9.269587 7.492017 7.594777 7.344563 7.885158 23 C 9.276125 7.683368 7.628820 7.543308 7.934232 24 C 8.393956 6.839690 6.597735 6.599000 6.872922 25 C 7.415398 5.641221 5.342547 5.237036 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626079 6.564999 6.820605 6.312874 7.046724 38 H 10.104622 8.352760 8.556321 8.275258 8.863514 39 H 8.646966 7.296846 6.938852 7.074684 7.214798 40 H 6.870122 5.155222 4.626954 4.613649 4.791249 41 H 4.048371 3.828854 2.726278 3.862662 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579275 8.992575 8.553282 12.906813 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778157 7.957521 7.075142 8.929977 7.175057 33 H 5.731465 7.623086 7.225664 11.307630 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540330 8.132682 4.485843 46 H 2.766980 4.796045 4.187497 8.573707 5.083854 47 H 2.690402 4.482075 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036267 9.077176 9.030880 7.922153 6.712039 27 C 8.697873 9.605008 9.358670 8.136343 7.052397 28 C 10.081120 10.988214 10.717048 9.472526 8.413225 29 C 10.846593 11.853366 11.708250 10.518024 9.377285 30 C 10.332278 11.439218 11.457122 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146667 7.884832 32 H 7.950994 8.403063 8.135530 7.371957 6.861301 33 H 9.105908 10.073214 10.138295 9.240113 8.181436 34 H 5.102810 5.998493 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932181 4.252798 5.275719 5.289044 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662337 7.388245 6.405628 42 H 11.923649 12.919314 12.745114 11.534176 10.415439 43 H 11.065160 12.224298 12.324940 11.274808 10.012101 44 H 7.095114 8.253852 8.567162 7.791013 6.554647 45 H 5.426188 6.526770 6.825633 6.107253 4.917467 46 H 6.440605 7.428211 7.307456 6.150569 4.919986 47 H 6.779508 7.936330 8.091868 7.127203 5.814828 48 H 7.831910 8.934951 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175269 3.709759 4.123657 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340647 9.143683 10.514316 11.166376 10.527569 38 H 10.055503 10.629007 12.014584 12.850477 12.390220 39 H 8.144256 8.173403 9.454847 10.592512 10.577947 40 H 5.893156 6.116849 7.454663 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474305 0.000000 36 H 7.861101 8.762348 8.544081 5.215458 5.207899 37 H 9.150505 8.406370 9.278423 5.631158 6.818190 38 H 11.044669 9.158210 10.911183 7.021976 8.942643 39 H 9.440847 7.425833 9.519158 5.018946 8.084039 40 H 7.126616 6.496766 7.598595 2.751821 5.630516 41 H 3.369662 5.280053 4.272446 3.172681 4.523885 42 H 3.390750 7.977502 4.877983 6.933499 6.066761 43 H 2.136516 7.994208 4.119915 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427317 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062082 7.887291 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803787 10.085492 7.323703 5.425321 42 H 11.096165 12.249421 13.921810 11.567042 9.485201 43 H 9.734938 11.177504 13.144218 11.543309 9.235524 44 H 6.030353 7.107089 9.061112 8.306153 6.113426 45 H 4.832723 5.528847 7.345039 6.678439 4.606713 46 H 5.806962 6.876203 8.453110 6.377275 4.041477 47 H 5.372186 6.964993 8.865010 7.545888 5.158542 48 H 6.702983 8.111892 9.923971 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608945454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000022 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000084 0.000000737 0.000000378 2 9 0.000000323 0.000001122 0.000000690 3 9 -0.000000487 0.000000308 -0.000000123 4 8 -0.000000146 -0.000000078 -0.000000048 5 7 0.000000653 -0.000000350 0.000000442 6 7 0.000000710 -0.000000529 0.000000126 7 7 0.000001261 -0.000000604 0.000000507 8 7 -0.000000110 0.000000066 -0.000000127 9 7 -0.000000407 -0.000002077 -0.000001171 10 6 0.000000996 -0.000000669 0.000000081 11 6 0.000000954 -0.000000118 0.000000459 12 6 0.000000513 0.000000263 0.000000380 13 6 -0.000000014 0.000000235 0.000000195 14 6 -0.000000166 0.000000694 0.000000184 15 6 -0.000000705 0.000000841 -0.000000015 16 6 -0.000000232 0.000000484 0.000000147 17 6 -0.000000077 0.000000297 0.000000157 18 6 -0.000000178 -0.000000006 -0.000000112 19 6 -0.000000351 -0.000001733 -0.000000962 20 6 -0.000000169 -0.000000485 -0.000000338 21 6 -0.000000054 -0.000000644 -0.000000255 22 6 -0.000000178 -0.000001018 -0.000000487 23 6 -0.000000224 -0.000001348 -0.000000756 24 6 -0.000000424 -0.000001148 -0.000000796 25 6 -0.000000418 -0.000000697 -0.000000603 26 6 -0.000000043 0.000000541 0.000000188 27 6 -0.000000232 0.000000317 0.000000020 28 6 -0.000000275 0.000000531 0.000000017 29 6 -0.000000136 0.000000884 0.000000342 30 6 0.000000062 0.000001094 0.000000563 31 6 0.000000113 0.000000919 0.000000439 32 1 0.000001018 -0.000001185 0.000000063 33 1 0.000000904 0.000000206 0.000000564 34 1 -0.000000170 -0.000000113 -0.000000215 35 1 -0.000000028 0.000000962 0.000000411 36 1 0.000000023 0.000000329 0.000000130 37 1 0.000000163 -0.000000464 -0.000000113 38 1 0.000000035 -0.000001175 -0.000000490 39 1 -0.000000614 -0.000001345 -0.000000976 40 1 -0.000000513 -0.000000613 -0.000000564 41 1 -0.000000357 0.000000027 -0.000000179 42 1 -0.000000180 0.000001033 0.000000359 43 1 0.000000195 0.000001399 0.000000735 44 1 0.000000664 0.000000475 0.000000617 45 1 0.000000558 0.000000040 0.000000319 46 1 -0.000000816 0.000000538 -0.000000221 47 1 -0.000000810 0.000001064 0.000000007 48 1 -0.000000718 0.000000994 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000032 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= 1.46D-11 DEPred=-9.87D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.83740418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000022 0.000004 NO Predicted change in Energy=-8.614460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941473 5.938236 7 7 0 2.680518 12.652098 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232366 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344648 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063655 22 6 0 0.820003 5.786794 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265875 5.345486 9.012168 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709068 0.659849 29 6 0 0.339646 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885205 6.083315 33 1 0 0.800419 12.633036 3.523720 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020704 6.776030 10.485695 38 1 0 0.630805 5.739479 11.979770 39 1 0 3.190806 4.948458 8.607671 40 1 0 1.513915 5.969643 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497011 3.635662 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633138 5.325283 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699402 13.140762 9.010798 10.179477 10 C 7.219428 5.844016 6.182426 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827848 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715526 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543211 6.359077 8.775228 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179787 20 C 3.982842 7.642768 9.471576 4.748526 6.060816 21 C 4.699232 8.734582 10.828701 6.071179 7.054583 22 C 6.073791 9.959856 11.624015 6.958093 7.965364 23 C 6.764639 10.225720 11.203591 6.762862 8.012618 24 C 6.297183 9.316314 9.898064 5.606437 7.152803 25 C 4.981852 7.997008 8.961784 4.468582 6.129247 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822178 4.796761 3.125431 33 H 6.776550 3.411447 5.104302 4.321752 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746481 11.360316 6.573824 7.304389 38 H 6.770045 10.822212 12.672825 7.979119 8.813141 39 H 7.122443 9.754993 9.734840 5.794629 7.480912 40 H 4.926433 7.376979 7.951925 3.621684 5.633280 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195197 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261958 10.414766 6.486625 1.163221 9.128201 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556426 8.807996 3.732667 4.832395 7.737540 22 C 7.281665 9.533457 4.877861 3.510317 8.356356 23 C 7.207970 9.424021 5.089848 2.592209 8.192290 24 C 6.386211 8.563560 4.252124 3.510804 7.374332 25 C 5.553136 7.755989 2.871228 4.833460 6.673565 26 C 4.022950 4.382451 4.426895 11.345025 4.658967 27 C 4.396855 4.502871 5.181690 11.508514 4.787254 28 C 5.482417 5.080283 6.531170 12.821386 5.634384 29 C 6.175038 5.529955 7.207921 13.914756 6.305151 30 C 5.915514 5.427863 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350806 7.717456 8.208696 37 H 6.923288 9.125798 4.073571 5.635903 8.126780 38 H 8.111499 10.342261 5.835941 3.493278 9.153659 39 H 6.646500 8.714845 4.891956 3.494492 7.516622 40 H 5.143519 7.243525 2.525530 5.647320 6.242337 41 H 4.188430 4.577605 4.923454 10.698692 4.595740 42 H 7.122884 6.256771 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546510 7.753031 48 H 6.086542 6.954891 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971957 8.927801 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387367 6.411943 6.528225 6.146273 6.769013 22 C 9.269603 7.492036 7.594787 7.344567 7.885156 23 C 9.276112 7.683369 7.628821 7.543309 7.934235 24 C 8.393916 6.839673 6.597724 6.598998 6.872929 25 C 7.415358 5.641202 5.342534 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874270 5.925668 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747489 5.876957 4.951734 5.671625 37 H 8.626127 6.565039 6.820628 6.312881 7.046718 38 H 10.104654 8.352789 8.556337 8.275263 8.863509 39 H 8.646902 7.296815 6.938832 7.074679 7.214809 40 H 6.870055 5.155184 4.626927 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365225 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929944 7.175038 33 H 5.731467 7.623100 7.225668 11.307617 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485848 46 H 2.766980 4.796041 4.187497 8.573711 5.083855 47 H 2.690400 4.482069 4.395357 9.435933 5.582073 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077186 9.030879 7.922142 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439228 11.457122 10.361439 9.131450 31 C 8.978969 10.109921 10.189647 9.146657 7.884821 32 H 7.951003 8.403066 8.135501 7.371896 6.861244 33 H 9.105934 10.073233 10.138286 9.240076 8.181400 34 H 5.102820 5.998501 5.846028 4.729600 3.535333 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923659 12.919323 12.745113 11.534165 10.415428 43 H 11.065172 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567166 7.791000 6.554633 45 H 5.426215 6.526792 6.825637 6.107238 4.917450 46 H 6.440601 7.428208 7.307460 6.150578 4.919996 47 H 6.779499 7.936323 8.091871 7.127215 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175252 3.709730 4.123627 4.110887 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340668 9.143702 10.514335 11.166396 10.527591 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144236 8.173381 9.454825 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467371 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207899 37 H 9.150528 8.406405 9.278475 5.631176 6.818199 38 H 11.044686 9.158231 10.911218 7.021989 8.942648 39 H 9.440829 7.425745 9.519099 5.018927 8.084033 40 H 7.126595 6.496682 7.598533 2.751790 5.630510 41 H 3.369662 5.280068 4.272414 3.172680 4.523885 42 H 3.390750 7.977527 4.877963 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873592 2.512081 48 H 3.062080 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323679 5.425293 42 H 11.096166 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177526 13.144235 11.543291 9.235504 44 H 6.030367 7.107133 9.061144 8.306127 6.113395 45 H 4.832732 5.528891 7.345071 6.678412 4.606676 46 H 5.806958 6.876196 8.453105 6.377289 4.041496 47 H 5.372178 6.964976 8.864998 7.545907 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054170 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610358792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3152 1521. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000772 0.000000321 2 9 0.000000306 0.000001120 0.000000687 3 9 -0.000000483 0.000000318 -0.000000139 4 8 -0.000000151 -0.000000041 -0.000000181 5 7 0.000000748 -0.000000006 0.000000221 6 7 0.000000879 -0.000000701 0.000000258 7 7 0.000000906 -0.000000542 0.000000328 8 7 -0.000000254 0.000000058 -0.000000027 9 7 -0.000000455 -0.000002048 -0.000001206 10 6 0.000000981 -0.000000858 0.000000221 11 6 0.000000959 -0.000000076 0.000000454 12 6 0.000000477 0.000000101 0.000000368 13 6 0.000000066 0.000000393 0.000000134 14 6 -0.000000215 0.000000657 0.000000196 15 6 -0.000000642 0.000000814 -0.000000003 16 6 -0.000000058 0.000000465 0.000000100 17 6 0.000000034 0.000000309 0.000000082 18 6 -0.000000102 -0.000000069 -0.000000029 19 6 -0.000000103 -0.000001895 -0.000000765 20 6 -0.000000199 -0.000000465 -0.000000278 21 6 -0.000000027 -0.000000596 -0.000000425 22 6 -0.000000161 -0.000000993 -0.000000485 23 6 -0.000000456 -0.000001220 -0.000000829 24 6 -0.000000468 -0.000001142 -0.000000958 25 6 -0.000000458 -0.000000743 -0.000000533 26 6 -0.000000025 0.000000523 0.000000250 27 6 -0.000000226 0.000000339 -0.000000007 28 6 -0.000000293 0.000000497 0.000000121 29 6 -0.000000135 0.000000904 0.000000318 30 6 0.000000087 0.000001101 0.000000489 31 6 0.000000118 0.000000910 0.000000514 32 1 0.000001080 -0.000001169 0.000000085 33 1 0.000000964 0.000000161 0.000000671 34 1 -0.000000188 -0.000000170 -0.000000113 35 1 -0.000000053 0.000000960 0.000000406 36 1 0.000000061 0.000000305 0.000000178 37 1 0.000000164 -0.000000412 -0.000000107 38 1 0.000000074 -0.000001160 -0.000000471 39 1 -0.000000614 -0.000001391 -0.000000948 40 1 -0.000000541 -0.000000633 -0.000000577 41 1 -0.000000353 0.000000032 -0.000000196 42 1 -0.000000180 0.000001028 0.000000366 43 1 0.000000184 0.000001399 0.000000742 44 1 0.000000668 0.000000478 0.000000562 45 1 0.000000553 0.000000070 0.000000375 46 1 -0.000000840 0.000000546 -0.000000232 47 1 -0.000000834 0.000001057 0.000000012 48 1 -0.000000721 0.000001014 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000044 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.73D-11 DEPred=-8.61D-12 R=-3.17D+00 Trust test=-3.17D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.87841726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 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0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.828423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391729 9.344676 -0.041136 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110808 11.214840 5.090538 6 7 0 2.125985 10.941474 5.938218 7 7 0 2.680483 12.652131 4.565145 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766333 4.199548 11.972102 10 6 0 3.039759 11.828169 5.583314 11 6 0 1.458903 12.232390 4.281690 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369922 7.119543 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681598 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362735 10.063661 22 6 0 0.820024 5.786841 10.912814 23 6 0 2.016295 5.273464 10.389818 24 6 0 2.265847 5.345426 9.012161 25 6 0 1.325409 5.920730 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709078 0.659854 29 6 0 0.339655 10.492829 0.044276 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997561 11.885226 6.083288 33 1 0 0.800370 12.633067 3.523751 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733848 7.070069 8.960987 37 1 0 -1.020658 6.776126 10.485703 38 1 0 0.630846 5.739567 11.979782 39 1 0 3.190758 4.948355 8.607659 40 1 0 1.513871 5.969548 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462839 10.805721 -0.986422 43 1 0 -1.565311 11.471707 0.356971 44 1 0 -0.941797 11.087775 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490339 6.497005 3.635661 47 1 0 -2.265405 6.519774 3.637628 48 1 0 -1.371607 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185762 6.194600 3.086512 1.350509 7 N 7.633127 5.325267 5.678069 4.516470 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699403 13.140767 9.010801 10.179492 10 C 7.219426 5.844003 6.182405 4.074449 2.083232 11 C 6.595972 4.017801 5.281656 3.827870 1.345665 12 C 4.088683 3.015327 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976861 5.927830 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188816 11.582905 12.241455 7.976195 9.179800 20 C 3.982842 7.642765 9.471578 4.748526 6.060820 21 C 4.699233 8.734562 10.828688 6.071162 7.054550 22 C 6.073791 9.959840 11.624004 6.958080 7.965339 23 C 6.764638 10.225718 11.203594 6.762863 8.012629 24 C 6.297180 9.316327 9.898083 5.606456 7.152850 25 C 4.981849 7.997022 8.961803 4.468604 6.129295 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918969 6.822145 4.796763 3.125431 33 H 6.776525 3.411433 5.104347 4.321781 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746446 11.360290 6.573794 7.304323 38 H 6.770047 10.822187 12.672805 7.979097 8.813096 39 H 7.122440 9.755018 9.734873 5.794662 7.480987 40 H 4.926427 7.377008 7.951961 3.621731 5.633366 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125086 43 H 7.374414 2.555528 4.510091 5.769582 5.443734 44 H 4.150500 2.316474 6.159692 3.361969 2.072169 45 H 3.497454 3.846193 6.772740 2.721004 2.044632 46 H 4.208453 4.651660 5.471233 2.630914 5.190211 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195220 11.291069 7.632473 0.000000 10 C 1.321805 1.358184 5.750367 9.976991 0.000000 11 C 2.203530 1.322417 5.676950 11.357518 2.087278 12 C 2.435020 3.603345 3.376479 10.049090 3.473956 13 C 3.297842 4.422842 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743678 6.945896 3.172144 10.364899 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039420 8.044839 2.306741 7.760518 7.355083 18 C 5.253649 7.379263 1.378673 6.862442 6.561263 19 C 8.261980 10.414799 6.486625 1.163221 9.128236 20 C 5.644382 7.883942 2.462905 5.393102 6.870773 21 C 6.556401 8.807966 3.732662 4.832395 7.737516 22 C 7.281647 9.533437 4.877858 3.510317 8.356341 23 C 7.207990 9.424049 5.089847 2.592210 8.192320 24 C 6.386270 8.563634 4.252127 3.510804 7.374407 25 C 5.553197 7.756059 2.871233 4.833460 6.673638 26 C 4.022934 4.382452 4.426895 11.345026 4.658955 27 C 4.396832 4.502877 5.181691 11.508518 4.787238 28 C 5.482392 5.080284 6.531171 12.821390 5.634363 29 C 6.175015 5.529947 7.207921 13.914759 6.305128 30 C 5.915495 5.427850 6.690447 13.789894 6.207699 31 C 4.908430 4.873103 5.365947 12.571722 5.433823 32 H 2.101074 2.151185 6.371529 9.685104 1.081949 33 H 3.232397 2.149346 6.170083 12.300236 3.147146 34 H 3.263000 5.058676 1.906683 8.163000 4.411189 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932963 3.350806 7.717451 8.208698 37 H 6.923230 9.125728 4.073562 5.635904 8.126718 38 H 8.111459 10.342215 5.835936 3.493279 9.153618 39 H 6.646589 8.714957 4.891962 3.494491 7.516735 40 H 5.143619 7.243638 2.525539 5.647321 6.242453 41 H 4.188407 4.577620 4.923457 10.698696 4.595728 42 H 7.122860 6.256762 8.280927 14.915695 7.130734 43 H 6.712461 6.093349 7.452642 14.704488 6.974841 44 H 3.262905 3.954964 4.085784 10.978681 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985959 2.990061 9.638143 6.684029 47 H 6.642925 7.932711 3.470416 10.546505 7.753033 48 H 6.086532 6.954895 4.179173 11.326852 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915578 4.672506 18 C 6.681403 4.387817 4.270030 3.670743 4.346645 19 C 10.395038 8.971957 8.927802 8.919857 9.263325 20 C 7.400801 5.369040 5.282672 4.933504 5.478243 21 C 8.387332 6.411909 6.528206 6.146267 6.769018 22 C 9.269578 7.492008 7.594772 7.344562 7.885159 23 C 9.276129 7.683367 7.628820 7.543307 7.934231 24 C 8.393974 6.839697 6.597740 6.599001 6.872918 25 C 7.415415 5.641230 5.342553 5.237038 5.562482 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601943 4.874274 5.925682 34 H 4.415403 2.666160 1.923664 2.470062 3.065412 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131700 5.747476 5.876953 4.951735 5.671632 37 H 8.626055 6.564979 6.820594 6.312870 7.046727 38 H 10.104605 8.352746 8.556313 8.275256 8.863516 39 H 8.646994 7.296860 6.938861 7.074686 7.214793 40 H 6.870153 5.155241 4.626966 4.613651 4.791242 41 H 4.048377 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081097 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717685 1.403242 22 C 5.979254 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491487 7.769957 32 H 6.778159 7.957522 7.075146 8.929988 7.175063 33 H 5.731464 7.623079 7.225662 11.307634 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828994 2.741412 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787641 8.671975 13.627039 9.876250 44 H 3.379661 5.139466 5.008726 9.885165 6.130625 45 H 2.556774 3.927360 3.540327 8.132681 4.485840 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482079 4.395360 9.435928 5.582073 48 H 3.436364 5.706834 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030880 7.922158 6.712045 27 C 8.697868 9.605004 9.358670 8.136348 7.052403 28 C 10.081115 10.988210 10.717048 9.472531 8.413231 29 C 10.846587 11.853362 11.708250 10.518029 9.377290 30 C 10.332272 11.439214 11.457122 10.361454 9.131466 31 C 8.978951 10.109906 10.189646 9.146672 7.884837 32 H 7.950985 8.403057 8.135540 7.371982 6.861325 33 H 9.105895 10.073204 10.138298 9.240129 8.181451 34 H 5.102805 5.998489 5.846029 4.729617 3.535353 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932183 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039764 8.662338 7.388251 6.405634 42 H 11.923644 12.919310 12.745114 11.534181 10.415445 43 H 11.065154 12.224293 12.324939 11.274813 10.012105 44 H 7.095101 8.253842 8.567160 7.791019 6.554654 45 H 5.426175 6.526759 6.825632 6.107260 4.917476 46 H 6.440607 7.428212 7.307455 6.150564 4.919982 47 H 6.779513 7.936334 8.091867 7.127198 5.814822 48 H 7.831911 8.934951 8.934949 7.822159 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626961 5.615413 6.434897 7.196437 7.206172 33 H 3.175275 3.709770 4.123667 4.110915 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340636 9.143673 10.514306 11.166366 10.527558 38 H 10.055495 10.629000 12.014577 12.850470 12.390212 39 H 8.144266 8.173413 9.454857 10.592521 10.577956 40 H 5.893168 6.116862 7.454675 8.467404 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042236 4.992268 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861099 8.762349 8.544073 5.215457 5.207899 37 H 9.150494 8.406348 9.278399 5.631148 6.818186 38 H 11.044662 9.158195 10.911165 7.021970 8.942641 39 H 9.440856 7.425871 9.519185 5.018955 8.084042 40 H 7.126627 6.496805 7.598623 2.751836 5.630519 41 H 3.369662 5.280048 4.272457 3.172681 4.523886 42 H 3.390750 7.977493 4.877990 6.933499 6.066760 43 H 2.136516 7.994201 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109557 4.603398 3.784961 2.558643 3.023080 46 H 4.246823 7.427317 6.271340 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803778 10.085486 7.323714 5.425335 42 H 11.096164 12.249411 13.921803 11.567052 9.485211 43 H 9.734937 11.177493 13.144210 11.543317 9.235533 44 H 6.030346 7.107068 9.061097 8.306166 6.113441 45 H 4.832719 5.528825 7.345024 6.678453 4.606731 46 H 5.806964 6.876207 8.453112 6.377268 4.041468 47 H 5.372190 6.965002 8.865017 7.545879 5.158530 48 H 6.702985 8.111893 9.923972 8.087148 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054175 4.766646 4.410675 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608299440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000030 0.000007 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000099 0.000000742 0.000000370 2 9 0.000000338 0.000001118 0.000000680 3 9 -0.000000478 0.000000301 -0.000000126 4 8 -0.000000167 -0.000000071 -0.000000020 5 7 0.000000768 -0.000000338 0.000000506 6 7 0.000000597 -0.000000504 0.000000048 7 7 0.000001295 -0.000000527 0.000000432 8 7 -0.000000107 0.000000065 -0.000000109 9 7 -0.000000368 -0.000002104 -0.000001137 10 6 0.000000982 -0.000000739 0.000000155 11 6 0.000000844 -0.000000207 0.000000457 12 6 0.000000565 0.000000323 0.000000381 13 6 -0.000000029 0.000000218 0.000000203 14 6 -0.000000159 0.000000685 0.000000172 15 6 -0.000000721 0.000000850 -0.000000020 16 6 -0.000000275 0.000000482 0.000000180 17 6 -0.000000066 0.000000297 0.000000168 18 6 -0.000000149 0.000000009 -0.000000183 19 6 -0.000000549 -0.000001606 -0.000001135 20 6 -0.000000170 -0.000000477 -0.000000386 21 6 -0.000000010 -0.000000678 -0.000000182 22 6 -0.000000070 -0.000001068 -0.000000518 23 6 -0.000000178 -0.000001371 -0.000000751 24 6 -0.000000438 -0.000001159 -0.000000639 25 6 -0.000000381 -0.000000712 -0.000000577 26 6 -0.000000036 0.000000536 0.000000180 27 6 -0.000000250 0.000000313 0.000000050 28 6 -0.000000272 0.000000541 -0.000000012 29 6 -0.000000136 0.000000880 0.000000341 30 6 0.000000040 0.000001096 0.000000599 31 6 0.000000113 0.000000919 0.000000423 32 1 0.000001055 -0.000001177 0.000000080 33 1 0.000000929 0.000000214 0.000000571 34 1 -0.000000158 -0.000000105 -0.000000238 35 1 -0.000000021 0.000000959 0.000000416 36 1 -0.000000011 0.000000328 0.000000141 37 1 0.000000140 -0.000000473 -0.000000106 38 1 0.000000023 -0.000001177 -0.000000522 39 1 -0.000000637 -0.000001323 -0.000000979 40 1 -0.000000503 -0.000000609 -0.000000567 41 1 -0.000000360 0.000000024 -0.000000175 42 1 -0.000000180 0.000001034 0.000000354 43 1 0.000000200 0.000001398 0.000000730 44 1 0.000000667 0.000000464 0.000000643 45 1 0.000000556 0.000000038 0.000000289 46 1 -0.000000811 0.000000537 -0.000000219 47 1 -0.000000805 0.000001063 0.000000004 48 1 -0.000000717 0.000000986 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000046 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= -1.55D-11 DEPred=-1.83D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.34267012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 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D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.100648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938238 7 7 0 2.680521 12.652095 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766344 4.199566 11.972101 10 6 0 3.039771 11.828149 5.583331 11 6 0 1.458939 12.232364 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362683 10.063655 22 6 0 0.820001 5.786791 10.912807 23 6 0 2.016301 5.273474 10.389818 24 6 0 2.265877 5.345490 9.012168 25 6 0 1.325436 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885203 6.083318 33 1 0 0.800424 12.633034 3.523717 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020707 6.776024 10.485694 38 1 0 0.630803 5.739474 11.979769 39 1 0 3.190810 4.948465 8.607671 40 1 0 1.513919 5.969649 7.105314 41 1 0 1.961096 8.671640 2.422041 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941788 11.087789 4.836459 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490354 6.497012 3.635662 47 1 0 -2.265420 6.519785 3.637636 48 1 0 -1.371625 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852690 0.000000 6 N 5.939288 5.185771 6.194631 3.086518 1.350509 7 N 7.633138 5.325284 5.678063 4.516449 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140762 9.010798 10.179475 10 C 7.219427 5.844017 6.182429 4.074442 2.083233 11 C 6.595990 4.017815 5.281636 3.827846 1.345665 12 C 4.088695 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976193 9.179785 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734583 10.828702 6.071180 7.054585 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316313 9.898062 5.606436 7.152800 25 C 4.981853 7.997007 8.961783 4.468580 6.129243 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682273 32 H 8.007337 6.918984 6.822182 4.796761 3.125431 33 H 6.776552 3.411448 5.104298 4.321749 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746484 11.360318 6.573826 7.304393 38 H 6.770045 10.822214 12.672826 7.979121 8.813144 39 H 7.122444 9.754992 9.734838 5.794627 7.480907 40 H 4.926434 7.376978 7.951923 3.621680 5.633274 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443745 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195195 11.291029 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976951 0.000000 11 C 2.203530 1.322417 5.676940 11.357492 2.087278 12 C 2.435018 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422835 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253637 7.379256 1.378673 6.862443 6.561250 19 C 8.261956 10.414763 6.486625 1.163221 9.128198 20 C 5.644367 7.883926 2.462906 5.393103 6.870753 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533457 4.877862 3.510317 8.356356 23 C 7.207968 9.424018 5.089848 2.592209 8.192287 24 C 6.386207 8.563555 4.252124 3.510804 7.374327 25 C 5.553132 7.755984 2.871228 4.833460 6.673560 26 C 4.022952 4.382452 4.426895 11.345024 4.658968 27 C 4.396857 4.502871 5.181689 11.508514 4.787255 28 C 5.482420 5.080283 6.531169 12.821386 5.634386 29 C 6.175040 5.529956 7.207921 13.914756 6.305153 30 C 5.915515 5.427865 6.690447 13.789892 6.207722 31 C 4.908446 4.873114 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371508 9.685052 1.081949 33 H 3.232396 2.149346 6.170075 12.300213 3.147146 34 H 3.262997 5.058653 1.906681 8.162999 4.411175 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932972 3.350807 7.717456 8.208694 37 H 6.923291 9.125802 4.073572 5.635902 8.126783 38 H 8.111501 10.342263 5.835941 3.493278 9.153661 39 H 6.646494 8.714836 4.891956 3.494492 7.516614 40 H 5.143512 7.243516 2.525530 5.647320 6.242329 41 H 4.188433 4.577604 4.923454 10.698691 4.595741 42 H 7.122887 6.256773 8.280926 14.915691 7.130761 43 H 6.712480 6.093369 7.452643 14.704487 6.974865 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954891 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395015 8.971957 8.927801 8.919858 9.263330 20 C 7.400794 5.369046 5.282674 4.933505 5.478244 21 C 8.387369 6.411946 6.528226 6.146273 6.769012 22 C 9.269604 7.492038 7.594788 7.344567 7.885156 23 C 9.276110 7.683369 7.628821 7.543309 7.934235 24 C 8.393911 6.839671 6.597723 6.598998 6.872930 25 C 7.415354 5.641200 5.342533 5.237033 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925667 34 H 4.415381 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626132 6.565043 6.820630 6.312882 7.046718 38 H 10.104657 8.352792 8.556338 8.275264 8.863509 39 H 8.646896 7.296813 6.938830 7.074679 7.214810 40 H 6.870048 5.155181 4.626925 4.613643 4.791264 41 H 4.048351 3.828855 2.726278 3.862660 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778148 7.957510 7.075127 8.929939 7.175035 33 H 5.731467 7.623101 7.225668 11.307615 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885169 6.130637 45 H 2.556775 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922140 6.712026 27 C 8.697884 9.605017 9.358668 8.136329 7.052382 28 C 10.081131 10.988223 10.717046 9.472512 8.413211 29 C 10.846604 11.853376 11.708249 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361438 9.131449 31 C 8.978971 10.109922 10.189647 9.146656 7.884820 32 H 7.951003 8.403065 8.135497 7.371889 6.861237 33 H 9.105936 10.073235 10.138284 9.240072 8.181396 34 H 5.102821 5.998502 5.846028 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919324 12.745113 11.534163 10.415427 43 H 11.065174 12.224310 12.324940 11.274798 10.012090 44 H 7.095143 8.253877 8.567166 7.790999 6.554632 45 H 5.426217 6.526794 6.825638 6.107237 4.917448 46 H 6.440600 7.428208 7.307460 6.150579 4.919997 47 H 6.779497 7.936322 8.091871 7.127216 5.814842 48 H 7.831908 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615439 6.434930 7.196471 7.206201 33 H 3.175250 3.709727 4.123624 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143704 10.514337 11.166398 10.527593 38 H 10.055520 10.629022 12.014600 12.850494 12.390237 39 H 8.144234 8.173379 9.454823 10.592489 10.577926 40 H 5.893129 6.116821 7.454637 8.467368 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992243 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762337 8.544100 5.215459 5.207898 37 H 9.150530 8.406407 9.278481 5.631177 6.818200 38 H 11.044687 9.158232 10.911221 7.021991 8.942649 39 H 9.440827 7.425735 9.519093 5.018925 8.084033 40 H 7.126593 6.496673 7.598526 2.751786 5.630509 41 H 3.369662 5.280070 4.272410 3.172680 4.523885 42 H 3.390750 7.977530 4.877961 6.933499 6.066762 43 H 2.136516 7.994230 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271316 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323677 5.425290 42 H 11.096166 12.249443 13.921826 11.567020 9.485177 43 H 9.734942 11.177528 13.144236 11.543289 9.235503 44 H 6.030368 7.107137 9.061148 8.306125 6.113392 45 H 4.832732 5.528895 7.345074 6.678410 4.606673 46 H 5.806957 6.876195 8.453104 6.377290 4.041498 47 H 5.372178 6.964974 8.864997 7.545908 5.158570 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610639817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000032 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000115 0.000000779 0.000000301 2 9 0.000000310 0.000001119 0.000000684 3 9 -0.000000477 0.000000319 -0.000000149 4 8 -0.000000164 -0.000000036 -0.000000203 5 7 0.000000793 0.000000027 0.000000226 6 7 0.000000867 -0.000000664 0.000000211 7 7 0.000000895 -0.000000458 0.000000238 8 7 -0.000000344 0.000000087 -0.000000045 9 7 -0.000000433 -0.000002063 -0.000001183 10 6 0.000000952 -0.000000982 0.000000325 11 6 0.000000925 -0.000000141 0.000000495 12 6 0.000000505 0.000000066 0.000000375 13 6 0.000000093 0.000000455 0.000000115 14 6 -0.000000237 0.000000647 0.000000211 15 6 -0.000000617 0.000000809 -0.000000001 16 6 0.000000054 0.000000436 0.000000117 17 6 0.000000031 0.000000307 0.000000093 18 6 -0.000000081 -0.000000068 -0.000000061 19 6 -0.000000250 -0.000001807 -0.000000905 20 6 -0.000000207 -0.000000465 -0.000000257 21 6 -0.000000019 -0.000000601 -0.000000391 22 6 -0.000000037 -0.000001048 -0.000000530 23 6 -0.000000417 -0.000001244 -0.000000761 24 6 -0.000000491 -0.000001146 -0.000000859 25 6 -0.000000403 -0.000000779 -0.000000527 26 6 -0.000000022 0.000000515 0.000000259 27 6 -0.000000235 0.000000345 -0.000000004 28 6 -0.000000293 0.000000479 0.000000157 29 6 -0.000000139 0.000000916 0.000000298 30 6 0.000000081 0.000001104 0.000000483 31 6 0.000000126 0.000000903 0.000000539 32 1 0.000001095 -0.000001149 0.000000079 33 1 0.000000976 0.000000163 0.000000667 34 1 -0.000000188 -0.000000180 -0.000000090 35 1 -0.000000058 0.000000959 0.000000402 36 1 0.000000068 0.000000296 0.000000195 37 1 0.000000141 -0.000000407 -0.000000117 38 1 0.000000057 -0.000001162 -0.000000496 39 1 -0.000000632 -0.000001367 -0.000000950 40 1 -0.000000551 -0.000000613 -0.000000590 41 1 -0.000000352 0.000000036 -0.000000207 42 1 -0.000000179 0.000001027 0.000000364 43 1 0.000000182 0.000001400 0.000000742 44 1 0.000000662 0.000000483 0.000000543 45 1 0.000000548 0.000000081 0.000000374 46 1 -0.000000853 0.000000551 -0.000000237 47 1 -0.000000843 0.000001053 0.000000013 48 1 -0.000000723 0.000001017 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000618 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 0.000000037 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= -3.18D-11 DEPred=-2.10D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.38175959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.093484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428163 4.480960 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938223 7 7 0 2.680494 12.652121 4.565143 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766336 4.199553 11.972102 10 6 0 3.039763 11.828163 5.583318 11 6 0 1.458913 12.232383 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379811 15 6 0 -1.369926 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681602 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362720 10.063659 22 6 0 0.820017 5.786826 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265856 5.345444 9.012163 25 6 0 1.325417 5.920747 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885219 6.083295 33 1 0 0.800384 12.633059 3.523743 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020673 6.776096 10.485700 38 1 0 0.630833 5.739539 11.979778 39 1 0 3.190773 4.948387 8.607664 40 1 0 1.513885 5.969577 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939291 5.185764 6.194608 3.086513 1.350509 7 N 7.633131 5.325271 5.678068 4.516465 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385324 9 N 9.349189 12.699402 13.140766 9.010800 10.179488 10 C 7.219428 5.844006 6.182411 4.074447 2.083232 11 C 6.595977 4.017804 5.281651 3.827864 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775228 4.071884 5.348032 19 C 8.188816 11.582905 12.241454 7.976194 9.179796 20 C 3.982842 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734568 10.828692 6.071168 7.054561 22 C 6.073791 9.959845 11.624008 6.958084 7.965347 23 C 6.764638 10.225718 11.203594 6.762863 8.012626 24 C 6.297181 9.316323 9.898077 5.606451 7.152836 25 C 4.981850 7.997018 8.961798 4.468597 6.129280 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682267 32 H 8.007342 6.918973 6.822155 4.796762 3.125431 33 H 6.776533 3.411437 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851345 37 H 4.423417 8.746457 11.360298 6.573803 7.304344 38 H 6.770046 10.822195 12.672812 7.979104 8.813110 39 H 7.122441 9.755010 9.734864 5.794652 7.480964 40 H 4.926429 7.376999 7.951951 3.621716 5.633340 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195213 11.291059 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976981 0.000000 11 C 2.203530 1.322417 5.676947 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355082 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261974 10.414790 6.486625 1.163221 9.128226 20 C 5.644378 7.883938 2.462906 5.393102 6.870768 21 C 6.556409 8.807976 3.732663 4.832395 7.737524 22 C 7.281653 9.533444 4.877859 3.510317 8.356346 23 C 7.207984 9.424041 5.089848 2.592210 8.192311 24 C 6.386252 8.563612 4.252126 3.510804 7.374385 25 C 5.553179 7.756038 2.871232 4.833460 6.673616 26 C 4.022938 4.382451 4.426895 11.345026 4.658958 27 C 4.396839 4.502876 5.181691 11.508517 4.787243 28 C 5.482399 5.080284 6.531170 12.821389 5.634369 29 C 6.175021 5.529949 7.207921 13.914759 6.305135 30 C 5.915500 5.427854 6.690447 13.789894 6.207705 31 C 4.908434 4.873105 5.365947 12.571722 5.433827 32 H 2.101074 2.151185 6.371524 9.685091 1.081949 33 H 3.232397 2.149346 6.170080 12.300230 3.147146 34 H 3.262999 5.058670 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909622 8.932967 3.350806 7.717452 8.208698 37 H 6.923249 9.125750 4.073565 5.635904 8.126738 38 H 8.111473 10.342230 5.835937 3.493278 9.153632 39 H 6.646561 8.714923 4.891960 3.494491 7.516700 40 H 5.143588 7.243604 2.525537 5.647321 6.242417 41 H 4.188414 4.577616 4.923456 10.698695 4.595732 42 H 7.122867 6.256765 8.280926 14.915694 7.130741 43 H 6.712466 6.093354 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985955 2.990063 9.638145 6.684028 47 H 6.642926 7.932710 3.470417 10.546507 7.753033 48 H 6.086535 6.954893 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395032 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282673 4.933504 5.478243 21 C 8.387343 6.411919 6.528212 6.146269 6.769016 22 C 9.269586 7.492017 7.594777 7.344563 7.885158 23 C 9.276124 7.683367 7.628820 7.543308 7.934233 24 C 8.393956 6.839690 6.597736 6.599000 6.872922 25 C 7.415398 5.641221 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874273 5.925678 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626078 6.564997 6.820604 6.312873 7.046725 38 H 10.104621 8.352759 8.556320 8.275258 8.863514 39 H 8.646966 7.296846 6.938852 7.074684 7.214799 40 H 6.870123 5.155223 4.626954 4.613649 4.791249 41 H 4.048371 3.828854 2.726278 3.862662 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778156 7.957520 7.075142 8.929975 7.175056 33 H 5.731465 7.623086 7.225664 11.307629 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540330 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083855 47 H 2.690402 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077176 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136343 7.052397 28 C 10.081120 10.988214 10.717048 9.472526 8.413225 29 C 10.846592 11.853366 11.708250 10.518024 9.377285 30 C 10.332278 11.439218 11.457122 10.361450 9.131461 31 C 8.978956 10.109911 10.189647 9.146668 7.884832 32 H 7.950992 8.403061 8.135529 7.371956 6.861301 33 H 9.105907 10.073213 10.138295 9.240113 8.181436 34 H 5.102810 5.998493 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388245 6.405628 42 H 11.923649 12.919314 12.745114 11.534176 10.415440 43 H 11.065160 12.224298 12.324940 11.274809 10.012101 44 H 7.095113 8.253852 8.567162 7.791013 6.554648 45 H 5.426187 6.526769 6.825633 6.107253 4.917467 46 H 6.440605 7.428211 7.307457 6.150569 4.919987 47 H 6.779509 7.936331 8.091868 7.127203 5.814828 48 H 7.831910 8.934951 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615420 6.434906 7.196446 7.206180 33 H 3.175269 3.709759 4.123657 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340646 9.143682 10.514315 11.166375 10.527568 38 H 10.055503 10.629007 12.014584 12.850477 12.390219 39 H 8.144257 8.173403 9.454847 10.592513 10.577948 40 H 5.893157 6.116850 7.454664 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762347 8.544081 5.215458 5.207899 37 H 9.150504 8.406367 9.278422 5.631157 6.818190 38 H 11.044669 9.158208 10.911182 7.021976 8.942643 39 H 9.440848 7.425833 9.519159 5.018947 8.084039 40 H 7.126617 6.496767 7.598596 2.751822 5.630516 41 H 3.369662 5.280054 4.272446 3.172681 4.523885 42 H 3.390750 7.977503 4.877983 6.933499 6.066761 43 H 2.136516 7.994209 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246822 7.427317 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887291 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803787 10.085492 7.323704 5.425322 42 H 11.096165 12.249420 13.921810 11.567043 9.485201 43 H 9.734938 11.177503 13.144218 11.543309 9.235524 44 H 6.030353 7.107088 9.061112 8.306153 6.113427 45 H 4.832723 5.528846 7.345038 6.678440 4.606714 46 H 5.806962 6.876203 8.453110 6.377275 4.041477 47 H 5.372186 6.964994 8.865011 7.545888 5.158542 48 H 6.702983 8.111892 9.923971 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608862722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000023 0.000005 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000095 0.000000733 0.000000380 2 9 0.000000314 0.000001126 0.000000691 3 9 -0.000000491 0.000000309 -0.000000119 4 8 -0.000000142 -0.000000076 -0.000000055 5 7 0.000000634 -0.000000348 0.000000426 6 7 0.000000722 -0.000000536 0.000000144 7 7 0.000001250 -0.000000619 0.000000514 8 7 -0.000000093 0.000000063 -0.000000130 9 7 -0.000000396 -0.000002083 -0.000001162 10 6 0.000001004 -0.000000647 0.000000065 11 6 0.000000979 -0.000000103 0.000000459 12 6 0.000000504 0.000000261 0.000000379 13 6 -0.000000019 0.000000227 0.000000199 14 6 -0.000000166 0.000000697 0.000000180 15 6 -0.000000706 0.000000843 -0.000000013 16 6 -0.000000257 0.000000494 0.000000128 17 6 -0.000000082 0.000000300 0.000000158 18 6 -0.000000190 -0.000000005 -0.000000097 19 6 -0.000000428 -0.000001687 -0.000001030 20 6 -0.000000168 -0.000000485 -0.000000345 21 6 -0.000000045 -0.000000652 -0.000000236 22 6 -0.000000119 -0.000001046 -0.000000510 23 6 -0.000000209 -0.000001356 -0.000000745 24 6 -0.000000432 -0.000001154 -0.000000723 25 6 -0.000000404 -0.000000703 -0.000000596 26 6 -0.000000042 0.000000540 0.000000198 27 6 -0.000000228 0.000000316 0.000000017 28 6 -0.000000278 0.000000538 0.000000005 29 6 -0.000000134 0.000000881 0.000000350 30 6 0.000000067 0.000001093 0.000000559 31 6 0.000000114 0.000000923 0.000000428 32 1 0.000001013 -0.000001188 0.000000062 33 1 0.000000906 0.000000201 0.000000569 34 1 -0.000000167 -0.000000115 -0.000000215 35 1 -0.000000029 0.000000961 0.000000414 36 1 0.000000023 0.000000330 0.000000127 37 1 0.000000158 -0.000000462 -0.000000112 38 1 0.000000031 -0.000001172 -0.000000499 39 1 -0.000000621 -0.000001341 -0.000000979 40 1 -0.000000513 -0.000000612 -0.000000572 41 1 -0.000000353 0.000000023 -0.000000175 42 1 -0.000000181 0.000001031 0.000000363 43 1 0.000000196 0.000001398 0.000000736 44 1 0.000000664 0.000000476 0.000000620 45 1 0.000000557 0.000000038 0.000000324 46 1 -0.000000813 0.000000536 -0.000000221 47 1 -0.000000810 0.000001065 0.000000007 48 1 -0.000000718 0.000000994 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000033 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= 5.00D-12 DEPred=-1.09D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.94987447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 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1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 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0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.056442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125980 10.941473 5.938236 7 7 0 2.680518 12.652098 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199565 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232366 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362686 10.063655 22 6 0 0.820003 5.786794 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265875 5.345487 9.012168 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885205 6.083315 33 1 0 0.800419 12.633036 3.523720 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020704 6.776030 10.485695 38 1 0 0.630805 5.739479 11.979770 39 1 0 3.190806 4.948459 8.607671 40 1 0 1.513916 5.969644 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497011 3.635662 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883777 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633138 5.325283 5.678063 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349190 12.699403 13.140762 9.010798 10.179477 10 C 7.219428 5.844016 6.182426 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827848 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775228 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179787 20 C 3.982842 7.642768 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071179 7.054583 22 C 6.073791 9.959856 11.624015 6.958093 7.965364 23 C 6.764639 10.225720 11.203591 6.762862 8.012618 24 C 6.297183 9.316314 9.898064 5.606437 7.152803 25 C 4.981852 7.997008 8.961784 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822178 4.796761 3.125431 33 H 6.776550 3.411447 5.104302 4.321752 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746482 11.360316 6.573824 7.304389 38 H 6.770045 10.822213 12.672825 7.979119 8.813141 39 H 7.122443 9.754993 9.734840 5.794629 7.480912 40 H 4.926433 7.376979 7.951925 3.621683 5.633280 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195197 11.291033 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261958 10.414766 6.486625 1.163221 9.128202 20 C 5.644369 7.883928 2.462906 5.393103 6.870755 21 C 6.556426 8.807996 3.732667 4.832395 7.737541 22 C 7.281665 9.533457 4.877861 3.510317 8.356356 23 C 7.207970 9.424021 5.089848 2.592210 8.192290 24 C 6.386211 8.563560 4.252124 3.510804 7.374332 25 C 5.553136 7.755989 2.871228 4.833460 6.673565 26 C 4.022950 4.382451 4.426895 11.345025 4.658967 27 C 4.396855 4.502871 5.181690 11.508514 4.787254 28 C 5.482417 5.080283 6.531170 12.821386 5.634384 29 C 6.175038 5.529954 7.207921 13.914756 6.305151 30 C 5.915513 5.427863 6.690447 13.789892 6.207719 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350806 7.717456 8.208696 37 H 6.923288 9.125799 4.073571 5.635903 8.126781 38 H 8.111499 10.342262 5.835941 3.493278 9.153660 39 H 6.646500 8.714844 4.891956 3.494492 7.516622 40 H 5.143518 7.243524 2.525530 5.647320 6.242337 41 H 4.188430 4.577605 4.923454 10.698692 4.595740 42 H 7.122884 6.256771 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985946 2.990065 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086542 6.954891 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971957 8.927801 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387367 6.411944 6.528225 6.146273 6.769013 22 C 9.269603 7.492036 7.594787 7.344567 7.885156 23 C 9.276112 7.683369 7.628821 7.543309 7.934235 24 C 8.393916 6.839672 6.597724 6.598998 6.872929 25 C 7.415358 5.641202 5.342534 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925668 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876957 4.951734 5.671625 37 H 8.626128 6.565039 6.820628 6.312882 7.046718 38 H 10.104655 8.352789 8.556337 8.275263 8.863510 39 H 8.646902 7.296815 6.938832 7.074679 7.214809 40 H 6.870055 5.155184 4.626927 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957513 7.075129 8.929944 7.175038 33 H 5.731467 7.623100 7.225668 11.307617 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829001 2.741403 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485848 46 H 2.766980 4.796041 4.187497 8.573711 5.083856 47 H 2.690400 4.482069 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052384 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439228 11.457122 10.361439 9.131450 31 C 8.978969 10.109921 10.189647 9.146657 7.884821 32 H 7.951004 8.403066 8.135501 7.371896 6.861244 33 H 9.105934 10.073233 10.138286 9.240076 8.181400 34 H 5.102820 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923660 12.919323 12.745113 11.534164 10.415428 43 H 11.065173 12.224309 12.324940 11.274799 10.012091 44 H 7.095141 8.253875 8.567166 7.791000 6.554633 45 H 5.426215 6.526792 6.825637 6.107238 4.917449 46 H 6.440601 7.428208 7.307460 6.150578 4.919996 47 H 6.779499 7.936323 8.091871 7.127216 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175251 3.709730 4.123627 4.110887 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340669 9.143703 10.514335 11.166396 10.527591 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144236 8.173381 9.454825 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313472 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207898 37 H 9.150528 8.406406 9.278476 5.631176 6.818199 38 H 11.044686 9.158232 10.911218 7.021989 8.942649 39 H 9.440828 7.425744 9.519099 5.018927 8.084033 40 H 7.126595 6.496681 7.598532 2.751789 5.630510 41 H 3.369662 5.280068 4.272414 3.172680 4.523885 42 H 3.390750 7.977527 4.877963 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873592 2.512081 48 H 3.062080 7.887297 5.749820 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323679 5.425293 42 H 11.096166 12.249441 13.921825 11.567022 9.485179 43 H 9.734942 11.177526 13.144235 11.543291 9.235504 44 H 6.030367 7.107133 9.061145 8.306127 6.113394 45 H 4.832732 5.528891 7.345071 6.678412 4.606676 46 H 5.806958 6.876196 8.453105 6.377289 4.041496 47 H 5.372178 6.964976 8.864998 7.545907 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904674 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610294446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000021 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 1530. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000771 0.000000313 2 9 0.000000314 0.000001117 0.000000685 3 9 -0.000000480 0.000000318 -0.000000143 4 8 -0.000000156 -0.000000042 -0.000000175 5 7 0.000000768 0.000000010 0.000000220 6 7 0.000000875 -0.000000700 0.000000252 7 7 0.000000898 -0.000000524 0.000000306 8 7 -0.000000249 0.000000071 -0.000000070 9 7 -0.000000361 -0.000002107 -0.000001120 10 6 0.000000977 -0.000000886 0.000000246 11 6 0.000000939 -0.000000090 0.000000455 12 6 0.000000479 0.000000099 0.000000368 13 6 0.000000068 0.000000399 0.000000127 14 6 -0.000000213 0.000000655 0.000000210 15 6 -0.000000643 0.000000812 -0.000000004 16 6 -0.000000073 0.000000468 0.000000103 17 6 -0.000000000 0.000000318 0.000000077 18 6 -0.000000115 -0.000000068 -0.000000022 19 6 -0.000000562 -0.000001613 -0.000001179 20 6 -0.000000195 -0.000000461 -0.000000292 21 6 -0.000000009 -0.000000622 -0.000000312 22 6 0.000000109 -0.000001112 -0.000000575 23 6 -0.000000292 -0.000001318 -0.000000683 24 6 -0.000000502 -0.000001169 -0.000000657 25 6 -0.000000353 -0.000000794 -0.000000530 26 6 -0.000000020 0.000000523 0.000000239 27 6 -0.000000233 0.000000342 -0.000000002 28 6 -0.000000290 0.000000489 0.000000134 29 6 -0.000000133 0.000000906 0.000000308 30 6 0.000000080 0.000001104 0.000000492 31 6 0.000000118 0.000000905 0.000000529 32 1 0.000001088 -0.000001166 0.000000088 33 1 0.000000969 0.000000162 0.000000673 34 1 -0.000000187 -0.000000167 -0.000000113 35 1 -0.000000049 0.000000959 0.000000405 36 1 0.000000057 0.000000301 0.000000192 37 1 0.000000137 -0.000000396 -0.000000115 38 1 0.000000043 -0.000001138 -0.000000527 39 1 -0.000000670 -0.000001361 -0.000000969 40 1 -0.000000555 -0.000000624 -0.000000602 41 1 -0.000000357 0.000000036 -0.000000201 42 1 -0.000000180 0.000001029 0.000000362 43 1 0.000000182 0.000001400 0.000000740 44 1 0.000000670 0.000000477 0.000000561 45 1 0.000000555 0.000000072 0.000000372 46 1 -0.000000842 0.000000547 -0.000000234 47 1 -0.000000833 0.000001057 0.000000011 48 1 -0.000000721 0.000001013 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000044 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= 2.41D-11 DEPred=-9.06D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.85208418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 -0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 -0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11654 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 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0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.831152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391729 9.344676 -0.041137 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110808 11.214840 5.090537 6 7 0 2.125985 10.941474 5.938218 7 7 0 2.680483 12.652131 4.565145 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766333 4.199549 11.972101 10 6 0 3.039760 11.828169 5.583314 11 6 0 1.458903 12.232390 4.281690 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369922 7.119543 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681598 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362735 10.063661 22 6 0 0.820024 5.786840 10.912814 23 6 0 2.016295 5.273464 10.389818 24 6 0 2.265847 5.345426 9.012161 25 6 0 1.325409 5.920730 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709078 0.659854 29 6 0 0.339655 10.492829 0.044276 30 6 0 -0.778885 10.860406 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997562 11.885226 6.083288 33 1 0 0.800370 12.633067 3.523751 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733848 7.070069 8.960987 37 1 0 -1.020658 6.776125 10.485703 38 1 0 0.630846 5.739566 11.979781 39 1 0 3.190758 4.948355 8.607660 40 1 0 1.513871 5.969548 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462839 10.805721 -0.986423 43 1 0 -1.565311 11.471706 0.356971 44 1 0 -0.941797 11.087775 4.836467 45 1 0 -0.251480 10.115227 6.146731 46 1 0 -0.490339 6.497005 3.635662 47 1 0 -2.265405 6.519774 3.637628 48 1 0 -1.371607 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185762 6.194600 3.086512 1.350509 7 N 7.633127 5.325267 5.678069 4.516470 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699402 13.140767 9.010800 10.179491 10 C 7.219427 5.844003 6.182405 4.074449 2.083232 11 C 6.595972 4.017801 5.281656 3.827870 1.345665 12 C 4.088683 3.015327 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976861 5.927830 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188815 11.582904 12.241455 7.976194 9.179800 20 C 3.982842 7.642765 9.471578 4.748526 6.060821 21 C 4.699233 8.734562 10.828688 6.071163 7.054551 22 C 6.073792 9.959840 11.624004 6.958080 7.965339 23 C 6.764638 10.225718 11.203594 6.762863 8.012629 24 C 6.297180 9.316327 9.898083 5.606456 7.152850 25 C 4.981850 7.997022 8.961803 4.468603 6.129295 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918969 6.822145 4.796763 3.125431 33 H 6.776525 3.411433 5.104348 4.321781 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746446 11.360290 6.573794 7.304324 38 H 6.770047 10.822187 12.672805 7.979097 8.813096 39 H 7.122440 9.755018 9.734873 5.794662 7.480987 40 H 4.926428 7.377008 7.951961 3.621731 5.633366 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125086 43 H 7.374414 2.555528 4.510091 5.769582 5.443734 44 H 4.150500 2.316473 6.159692 3.361969 2.072169 45 H 3.497454 3.846193 6.772740 2.721004 2.044632 46 H 4.208453 4.651660 5.471233 2.630914 5.190211 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195219 11.291069 7.632472 0.000000 10 C 1.321805 1.358184 5.750367 9.976991 0.000000 11 C 2.203530 1.322417 5.676950 11.357518 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297842 4.422842 2.970392 10.011488 4.295834 14 C 4.612206 5.903749 2.477550 10.051254 5.733747 15 C 5.743678 6.945896 3.172144 10.364899 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039420 8.044840 2.306741 7.760517 7.355083 18 C 5.253649 7.379263 1.378673 6.862441 6.561263 19 C 8.261980 10.414799 6.486624 1.163221 9.128235 20 C 5.644382 7.883942 2.462906 5.393101 6.870773 21 C 6.556401 8.807966 3.732662 4.832395 7.737516 22 C 7.281647 9.533438 4.877858 3.510316 8.356341 23 C 7.207990 9.424049 5.089847 2.592209 8.192320 24 C 6.386270 8.563634 4.252127 3.510803 7.374407 25 C 5.553197 7.756059 2.871233 4.833460 6.673638 26 C 4.022934 4.382452 4.426895 11.345026 4.658955 27 C 4.396832 4.502878 5.181691 11.508517 4.787238 28 C 5.482391 5.080284 6.531171 12.821389 5.634363 29 C 6.175014 5.529947 7.207921 13.914759 6.305128 30 C 5.915495 5.427850 6.690447 13.789894 6.207699 31 C 4.908430 4.873103 5.365947 12.571721 5.433823 32 H 2.101074 2.151185 6.371529 9.685103 1.081949 33 H 3.232397 2.149346 6.170083 12.300235 3.147146 34 H 3.263000 5.058676 1.906683 8.163000 4.411189 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932963 3.350806 7.717450 8.208698 37 H 6.923231 9.125728 4.073562 5.635904 8.126719 38 H 8.111460 10.342215 5.835935 3.493278 9.153619 39 H 6.646588 8.714957 4.891961 3.494491 7.516734 40 H 5.143619 7.243638 2.525540 5.647320 6.242452 41 H 4.188407 4.577620 4.923457 10.698696 4.595729 42 H 7.122860 6.256762 8.280927 14.915694 7.130734 43 H 6.712461 6.093349 7.452642 14.704488 6.974841 44 H 3.262905 3.954964 4.085784 10.978681 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985959 2.990061 9.638142 6.684029 47 H 6.642925 7.932711 3.470416 10.546505 7.753033 48 H 6.086532 6.954895 4.179173 11.326852 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214618 4.789570 4.817662 3.915579 4.672505 18 C 6.681403 4.387817 4.270030 3.670743 4.346645 19 C 10.395038 8.971956 8.927801 8.919857 9.263324 20 C 7.400801 5.369040 5.282672 4.933504 5.478243 21 C 8.387333 6.411909 6.528206 6.146267 6.769018 22 C 9.269578 7.492008 7.594772 7.344562 7.885159 23 C 9.276129 7.683367 7.628820 7.543307 7.934231 24 C 8.393974 6.839697 6.597740 6.599001 6.872919 25 C 7.415415 5.641230 5.342553 5.237038 5.562482 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752903 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601943 4.874274 5.925682 34 H 4.415403 2.666160 1.923664 2.470062 3.065413 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131700 5.747476 5.876953 4.951735 5.671632 37 H 8.626056 6.564980 6.820594 6.312870 7.046728 38 H 10.104606 8.352746 8.556313 8.275256 8.863516 39 H 8.646994 7.296860 6.938861 7.074686 7.214794 40 H 6.870152 5.155241 4.626966 4.613651 4.791242 41 H 4.048377 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081097 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028506 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491486 7.769957 32 H 6.778159 7.957523 7.075146 8.929987 7.175063 33 H 5.731464 7.623079 7.225662 11.307634 8.093144 34 H 2.422942 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940757 37 H 4.828994 2.741412 2.729874 4.583036 2.163414 38 H 6.866377 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675959 3.408625 40 H 3.784554 4.035309 2.687867 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787641 8.671975 13.627038 9.876250 44 H 3.379661 5.139467 5.008726 9.885164 6.130625 45 H 2.556774 3.927360 3.540327 8.132680 4.485840 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482078 4.395360 9.435928 5.582073 48 H 3.436364 5.706834 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030880 7.922158 6.712045 27 C 8.697869 9.605004 9.358670 8.136348 7.052403 28 C 10.081115 10.988210 10.717048 9.472531 8.413231 29 C 10.846588 11.853362 11.708250 10.518029 9.377290 30 C 10.332273 11.439214 11.457122 10.361454 9.131466 31 C 8.978951 10.109906 10.189646 9.146672 7.884837 32 H 7.950985 8.403057 8.135540 7.371982 6.861325 33 H 9.105895 10.073205 10.138298 9.240129 8.181451 34 H 5.102805 5.998489 5.846029 4.729617 3.535353 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932183 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039764 8.662338 7.388251 6.405634 42 H 11.923644 12.919310 12.745114 11.534181 10.415445 43 H 11.065154 12.224293 12.324939 11.274813 10.012105 44 H 7.095102 8.253843 8.567160 7.791019 6.554654 45 H 5.426176 6.526760 6.825632 6.107260 4.917476 46 H 6.440607 7.428212 7.307455 6.150564 4.919982 47 H 6.779513 7.936334 8.091867 7.127198 5.814822 48 H 7.831911 8.934951 8.934949 7.822159 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626961 5.615413 6.434897 7.196437 7.206172 33 H 3.175275 3.709770 4.123667 4.110915 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340636 9.143674 10.514307 11.166366 10.527558 38 H 10.055495 10.629000 12.014577 12.850470 12.390212 39 H 8.144265 8.173413 9.454857 10.592521 10.577956 40 H 5.893167 6.116861 7.454675 8.467403 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042236 4.992268 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861099 8.762349 8.544073 5.215457 5.207899 37 H 9.150494 8.406349 9.278399 5.631149 6.818186 38 H 11.044662 9.158196 10.911166 7.021970 8.942641 39 H 9.440856 7.425871 9.519184 5.018955 8.084041 40 H 7.126627 6.496804 7.598623 2.751836 5.630519 41 H 3.369662 5.280048 4.272458 3.172681 4.523886 42 H 3.390750 7.977493 4.877990 6.933499 6.066760 43 H 2.136516 7.994201 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109557 4.603398 3.784961 2.558643 3.023080 46 H 4.246823 7.427317 6.271340 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803779 10.085486 7.323714 5.425334 42 H 11.096164 12.249411 13.921803 11.567052 9.485211 43 H 9.734937 11.177493 13.144210 11.543317 9.235533 44 H 6.030346 7.107068 9.061098 8.306165 6.113441 45 H 4.832719 5.528826 7.345024 6.678453 4.606731 46 H 5.806964 6.876207 8.453112 6.377269 4.041469 47 H 5.372190 6.965002 8.865017 7.545879 5.158531 48 H 6.702985 8.111893 9.923972 8.087148 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054175 4.766646 4.410675 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608572101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000030 0.000007 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2352 2298. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000099 0.000000741 0.000000377 2 9 0.000000332 0.000001121 0.000000681 3 9 -0.000000480 0.000000301 -0.000000123 4 8 -0.000000159 -0.000000068 -0.000000031 5 7 0.000000740 -0.000000360 0.000000501 6 7 0.000000606 -0.000000500 0.000000060 7 7 0.000001305 -0.000000545 0.000000452 8 7 -0.000000099 0.000000060 -0.000000099 9 7 -0.000000412 -0.000002077 -0.000001177 10 6 0.000000983 -0.000000714 0.000000127 11 6 0.000000872 -0.000000190 0.000000466 12 6 0.000000561 0.000000318 0.000000379 13 6 -0.000000031 0.000000218 0.000000208 14 6 -0.000000158 0.000000683 0.000000170 15 6 -0.000000721 0.000000851 -0.000000019 16 6 -0.000000279 0.000000479 0.000000190 17 6 -0.000000052 0.000000295 0.000000163 18 6 -0.000000155 0.000000007 -0.000000171 19 6 -0.000000287 -0.000001765 -0.000000899 20 6 -0.000000180 -0.000000474 -0.000000387 21 6 -0.000000047 -0.000000653 -0.000000218 22 6 -0.000000245 -0.000000988 -0.000000474 23 6 -0.000000219 -0.000001348 -0.000000784 24 6 -0.000000427 -0.000001137 -0.000000834 25 6 -0.000000420 -0.000000688 -0.000000614 26 6 -0.000000041 0.000000536 0.000000191 27 6 -0.000000240 0.000000309 0.000000044 28 6 -0.000000276 0.000000547 -0.000000021 29 6 -0.000000140 0.000000879 0.000000348 30 6 0.000000049 0.000001092 0.000000596 31 6 0.000000111 0.000000928 0.000000408 32 1 0.000001046 -0.000001179 0.000000076 33 1 0.000000922 0.000000214 0.000000565 34 1 -0.000000161 -0.000000111 -0.000000232 35 1 -0.000000024 0.000000960 0.000000415 36 1 -0.000000003 0.000000330 0.000000131 37 1 0.000000157 -0.000000481 -0.000000111 38 1 0.000000027 -0.000001184 -0.000000487 39 1 -0.000000604 -0.000001338 -0.000000982 40 1 -0.000000503 -0.000000610 -0.000000551 41 1 -0.000000356 0.000000021 -0.000000171 42 1 -0.000000180 0.000001033 0.000000358 43 1 0.000000201 0.000001397 0.000000732 44 1 0.000000665 0.000000466 0.000000642 45 1 0.000000557 0.000000037 0.000000293 46 1 -0.000000811 0.000000537 -0.000000219 47 1 -0.000000805 0.000001063 0.000000004 48 1 -0.000000717 0.000000987 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000617 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 0.000000045 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= -2.36D-11 DEPred=-1.83D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.34947933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-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 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.119287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817317 2.789999 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938239 7 7 0 2.680521 12.652095 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766344 4.199566 11.972100 10 6 0 3.039771 11.828149 5.583331 11 6 0 1.458940 12.232364 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820001 5.786791 10.912807 23 6 0 2.016301 5.273474 10.389818 24 6 0 2.265877 5.345491 9.012168 25 6 0 1.325436 5.920791 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885203 6.083318 33 1 0 0.800424 12.633033 3.523717 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020707 6.776023 10.485694 38 1 0 0.630802 5.739473 11.979769 39 1 0 3.190810 4.948466 8.607671 40 1 0 1.513919 5.969650 7.105315 41 1 0 1.961096 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941788 11.087790 4.836459 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490354 6.497012 3.635663 47 1 0 -2.265420 6.519785 3.637636 48 1 0 -1.371625 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852690 0.000000 6 N 5.939288 5.185771 6.194631 3.086518 1.350509 7 N 7.633138 5.325284 5.678062 4.516449 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140761 9.010798 10.179475 10 C 7.219427 5.844017 6.182429 4.074442 2.083233 11 C 6.595990 4.017815 5.281635 3.827845 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976192 9.179785 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734583 10.828702 6.071180 7.054585 22 C 6.073791 9.959858 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316313 9.898062 5.606436 7.152799 25 C 4.981853 7.997007 8.961782 4.468580 6.129243 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682273 32 H 8.007337 6.918984 6.822182 4.796761 3.125431 33 H 6.776552 3.411448 5.104298 4.321749 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746484 11.360318 6.573826 7.304393 38 H 6.770045 10.822214 12.672826 7.979121 8.813144 39 H 7.122444 9.754991 9.734837 5.794627 7.480906 40 H 4.926434 7.376977 7.951922 3.621680 5.633273 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443745 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195194 11.291029 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976951 0.000000 11 C 2.203530 1.322417 5.676940 11.357491 2.087278 12 C 2.435018 3.603345 3.376480 10.049089 3.473956 13 C 3.297850 4.422835 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253637 7.379256 1.378673 6.862442 6.561250 19 C 8.261956 10.414762 6.486625 1.163221 9.128198 20 C 5.644367 7.883926 2.462906 5.393103 6.870753 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207968 9.424018 5.089848 2.592209 8.192286 24 C 6.386206 8.563554 4.252124 3.510804 7.374326 25 C 5.553131 7.755983 2.871228 4.833460 6.673559 26 C 4.022952 4.382451 4.426895 11.345024 4.658968 27 C 4.396858 4.502871 5.181689 11.508514 4.787255 28 C 5.482420 5.080283 6.531169 12.821385 5.634386 29 C 6.175041 5.529956 7.207921 13.914755 6.305154 30 C 5.915515 5.427865 6.690447 13.789892 6.207722 31 C 4.908446 4.873114 5.365948 12.571721 5.433841 32 H 2.101074 2.151185 6.371508 9.685052 1.081949 33 H 3.232396 2.149346 6.170075 12.300213 3.147146 34 H 3.262997 5.058653 1.906681 8.162999 4.411175 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932972 3.350807 7.717456 8.208694 37 H 6.923291 9.125803 4.073572 5.635902 8.126784 38 H 8.111501 10.342264 5.835941 3.493278 9.153661 39 H 6.646493 8.714835 4.891956 3.494492 7.516613 40 H 5.143511 7.243515 2.525530 5.647320 6.242328 41 H 4.188433 4.577604 4.923453 10.698691 4.595741 42 H 7.122887 6.256773 8.280926 14.915691 7.130761 43 H 6.712480 6.093369 7.452643 14.704487 6.974865 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395015 8.971957 8.927801 8.919858 9.263330 20 C 7.400794 5.369046 5.282674 4.933505 5.478244 21 C 8.387369 6.411946 6.528226 6.146273 6.769012 22 C 9.269605 7.492038 7.594788 7.344567 7.885156 23 C 9.276110 7.683369 7.628821 7.543309 7.934235 24 C 8.393911 6.839671 6.597723 6.598998 6.872930 25 C 7.415353 5.641200 5.342533 5.237033 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415381 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626133 6.565044 6.820630 6.312882 7.046718 38 H 10.104658 8.352792 8.556338 8.275264 8.863509 39 H 8.646895 7.296812 6.938830 7.074679 7.214810 40 H 6.870047 5.155180 4.626924 4.613642 4.791264 41 H 4.048351 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853121 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778148 7.957510 7.075126 8.929939 7.175035 33 H 5.731468 7.623102 7.225668 11.307615 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897212 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885169 6.130637 45 H 2.556775 3.927373 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922140 6.712026 27 C 8.697884 9.605017 9.358668 8.136328 7.052382 28 C 10.081131 10.988223 10.717046 9.472512 8.413210 29 C 10.846604 11.853376 11.708248 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361438 9.131449 31 C 8.978971 10.109922 10.189647 9.146656 7.884820 32 H 7.951003 8.403065 8.135497 7.371888 6.861237 33 H 9.105937 10.073235 10.138284 9.240072 8.181396 34 H 5.102821 5.998502 5.846028 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662334 7.388229 6.405611 42 H 11.923661 12.919324 12.745112 11.534163 10.415426 43 H 11.065174 12.224310 12.324940 11.274798 10.012090 44 H 7.095144 8.253877 8.567167 7.790998 6.554632 45 H 5.426218 6.526794 6.825638 6.107237 4.917448 46 H 6.440600 7.428208 7.307460 6.150579 4.919997 47 H 6.779497 7.936322 8.091871 7.127217 5.814842 48 H 7.831908 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615439 6.434930 7.196471 7.206201 33 H 3.175249 3.709727 4.123624 4.110884 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143704 10.514337 11.166399 10.527593 38 H 10.055520 10.629022 12.014600 12.850494 12.390237 39 H 8.144234 8.173378 9.454822 10.592489 10.577926 40 H 5.893129 6.116820 7.454636 8.467368 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470712 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992243 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762337 8.544101 5.215459 5.207898 37 H 9.150530 8.406408 9.278481 5.631178 6.818200 38 H 11.044688 9.158232 10.911222 7.021991 8.942649 39 H 9.440826 7.425734 9.519092 5.018925 8.084033 40 H 7.126593 6.496672 7.598526 2.751786 5.630509 41 H 3.369662 5.280070 4.272410 3.172680 4.523885 42 H 3.390750 7.977531 4.877960 6.933499 6.066762 43 H 2.136516 7.994230 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271315 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085506 7.323676 5.425289 42 H 11.096166 12.249443 13.921826 11.567019 9.485176 43 H 9.734942 11.177529 13.144236 11.543288 9.235502 44 H 6.030369 7.107138 9.061148 8.306124 6.113391 45 H 4.832732 5.528896 7.345074 6.678409 4.606672 46 H 5.806957 6.876195 8.453104 6.377290 4.041498 47 H 5.372178 6.964974 8.864996 7.545908 5.158570 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610725206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000032 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000117 0.000000780 0.000000299 2 9 0.000000314 0.000001118 0.000000684 3 9 -0.000000475 0.000000318 -0.000000150 4 8 -0.000000166 -0.000000039 -0.000000195 5 7 0.000000799 0.000000039 0.000000226 6 7 0.000000873 -0.000000671 0.000000214 7 7 0.000000886 -0.000000459 0.000000237 8 7 -0.000000344 0.000000088 -0.000000047 9 7 -0.000000422 -0.000002069 -0.000001172 10 6 0.000000950 -0.000000985 0.000000330 11 6 0.000000919 -0.000000139 0.000000483 12 6 0.000000505 0.000000067 0.000000375 13 6 0.000000096 0.000000455 0.000000114 14 6 -0.000000238 0.000000646 0.000000210 15 6 -0.000000619 0.000000808 -0.000000001 16 6 0.000000053 0.000000440 0.000000111 17 6 0.000000026 0.000000310 0.000000091 18 6 -0.000000080 -0.000000068 -0.000000062 19 6 -0.000000349 -0.000001746 -0.000000996 20 6 -0.000000205 -0.000000465 -0.000000258 21 6 -0.000000000 -0.000000614 -0.000000375 22 6 0.000000050 -0.000001087 -0.000000561 23 6 -0.000000413 -0.000001246 -0.000000758 24 6 -0.000000506 -0.000001153 -0.000000761 25 6 -0.000000383 -0.000000791 -0.000000508 26 6 -0.000000021 0.000000516 0.000000253 27 6 -0.000000236 0.000000346 -0.000000005 28 6 -0.000000292 0.000000476 0.000000161 29 6 -0.000000138 0.000000916 0.000000295 30 6 0.000000079 0.000001106 0.000000483 31 6 0.000000123 0.000000900 0.000000544 32 1 0.000001098 -0.000001150 0.000000082 33 1 0.000000977 0.000000162 0.000000670 34 1 -0.000000188 -0.000000177 -0.000000094 35 1 -0.000000056 0.000000959 0.000000402 36 1 0.000000065 0.000000294 0.000000201 37 1 0.000000134 -0.000000403 -0.000000114 38 1 0.000000054 -0.000001159 -0.000000508 39 1 -0.000000643 -0.000001362 -0.000000951 40 1 -0.000000551 -0.000000613 -0.000000597 41 1 -0.000000355 0.000000038 -0.000000208 42 1 -0.000000179 0.000001027 0.000000362 43 1 0.000000181 0.000001400 0.000000741 44 1 0.000000663 0.000000482 0.000000544 45 1 0.000000548 0.000000082 0.000000374 46 1 -0.000000853 0.000000550 -0.000000237 47 1 -0.000000843 0.000001053 0.000000013 48 1 -0.000000723 0.000001017 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000038 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= 1.82D-12 DEPred=-2.12D-11 R=-8.58D-02 Trust test=-8.58D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.45485735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 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-0.00000 -0.00000 0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000025 0.000004 NO Predicted change in Energy=-1.117375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938223 7 7 0 2.680493 12.652122 4.565143 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766335 4.199553 11.972102 10 6 0 3.039763 11.828163 5.583318 11 6 0 1.458913 12.232384 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379811 15 6 0 -1.369926 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681602 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362720 10.063659 22 6 0 0.820017 5.786826 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265856 5.345445 9.012164 25 6 0 1.325417 5.920748 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885219 6.083294 33 1 0 0.800384 12.633059 3.523743 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020673 6.776096 10.485701 38 1 0 0.630833 5.739539 11.979778 39 1 0 3.190773 4.948387 8.607664 40 1 0 1.513885 5.969578 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427553 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939291 5.185764 6.194608 3.086513 1.350509 7 N 7.633131 5.325271 5.678068 4.516465 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385324 9 N 9.349188 12.699402 13.140766 9.010800 10.179487 10 C 7.219428 5.844006 6.182411 4.074447 2.083232 11 C 6.595977 4.017804 5.281651 3.827864 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775229 4.071884 5.348032 19 C 8.188816 11.582904 12.241454 7.976194 9.179796 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734568 10.828693 6.071168 7.054561 22 C 6.073791 9.959845 11.624008 6.958084 7.965347 23 C 6.764638 10.225718 11.203594 6.762863 8.012626 24 C 6.297181 9.316323 9.898077 5.606451 7.152836 25 C 4.981850 7.997018 8.961798 4.468597 6.129280 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682267 32 H 8.007342 6.918973 6.822154 4.796762 3.125431 33 H 6.776532 3.411437 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851345 37 H 4.423417 8.746457 11.360298 6.573803 7.304344 38 H 6.770046 10.822195 12.672812 7.979104 8.813111 39 H 7.122441 9.755010 9.734864 5.794652 7.480964 40 H 4.926429 7.376999 7.951950 3.621716 5.633340 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471230 2.630914 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195213 11.291059 7.632472 0.000000 10 C 1.321805 1.358184 5.750362 9.976981 0.000000 11 C 2.203530 1.322417 5.676948 11.357511 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718320 6.437765 1.305080 8.894081 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355082 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261974 10.414790 6.486625 1.163221 9.128226 20 C 5.644379 7.883938 2.462906 5.393102 6.870768 21 C 6.556410 8.807976 3.732663 4.832395 7.737525 22 C 7.281654 9.533444 4.877859 3.510316 8.356347 23 C 7.207984 9.424041 5.089848 2.592209 8.192312 24 C 6.386252 8.563612 4.252126 3.510803 7.374385 25 C 5.553179 7.756038 2.871232 4.833460 6.673616 26 C 4.022938 4.382451 4.426895 11.345026 4.658958 27 C 4.396838 4.502876 5.181691 11.508517 4.787242 28 C 5.482399 5.080284 6.531170 12.821389 5.634369 29 C 6.175021 5.529949 7.207921 13.914758 6.305135 30 C 5.915500 5.427854 6.690447 13.789893 6.207704 31 C 4.908434 4.873105 5.365947 12.571721 5.433827 32 H 2.101074 2.151185 6.371524 9.685091 1.081949 33 H 3.232397 2.149346 6.170081 12.300230 3.147146 34 H 3.262999 5.058670 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909622 8.932967 3.350806 7.717452 8.208698 37 H 6.923249 9.125750 4.073565 5.635903 8.126739 38 H 8.111473 10.342230 5.835937 3.493278 9.153633 39 H 6.646561 8.714923 4.891960 3.494491 7.516700 40 H 5.143588 7.243604 2.525537 5.647320 6.242417 41 H 4.188414 4.577616 4.923456 10.698695 4.595732 42 H 7.122867 6.256765 8.280926 14.915694 7.130741 43 H 6.712466 6.093354 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985955 2.990063 9.638145 6.684028 47 H 6.642926 7.932710 3.470417 10.546506 7.753033 48 H 6.086535 6.954894 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395032 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282673 4.933504 5.478243 21 C 8.387343 6.411920 6.528212 6.146269 6.769016 22 C 9.269587 7.492017 7.594777 7.344563 7.885158 23 C 9.276124 7.683367 7.628820 7.543308 7.934232 24 C 8.393956 6.839690 6.597736 6.599000 6.872922 25 C 7.415398 5.641221 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874273 5.925678 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626078 6.564998 6.820605 6.312873 7.046725 38 H 10.104621 8.352760 8.556320 8.275258 8.863514 39 H 8.646966 7.296846 6.938852 7.074684 7.214798 40 H 6.870123 5.155223 4.626954 4.613649 4.791249 41 H 4.048371 3.828854 2.726278 3.862662 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778156 7.957521 7.075142 8.929976 7.175057 33 H 5.731465 7.623085 7.225664 11.307629 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540330 8.132682 4.485843 46 H 2.766980 4.796045 4.187497 8.573707 5.083855 47 H 2.690402 4.482075 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036267 9.077176 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136343 7.052397 28 C 10.081120 10.988214 10.717048 9.472526 8.413225 29 C 10.846592 11.853366 11.708250 10.518024 9.377285 30 C 10.332278 11.439218 11.457122 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146668 7.884832 32 H 7.950992 8.403061 8.135529 7.371956 6.861301 33 H 9.105907 10.073214 10.138295 9.240113 8.181436 34 H 5.102810 5.998493 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388245 6.405628 42 H 11.923649 12.919314 12.745114 11.534176 10.415440 43 H 11.065160 12.224298 12.324940 11.274809 10.012101 44 H 7.095114 8.253852 8.567162 7.791013 6.554648 45 H 5.426188 6.526770 6.825633 6.107253 4.917467 46 H 6.440605 7.428211 7.307456 6.150569 4.919987 47 H 6.779509 7.936331 8.091868 7.127203 5.814828 48 H 7.831910 8.934951 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615420 6.434906 7.196446 7.206179 33 H 3.175269 3.709759 4.123657 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340646 9.143683 10.514316 11.166375 10.527568 38 H 10.055503 10.629007 12.014584 12.850477 12.390220 39 H 8.144257 8.173403 9.454847 10.592512 10.577948 40 H 5.893156 6.116850 7.454664 8.467393 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762347 8.544080 5.215458 5.207899 37 H 9.150504 8.406368 9.278422 5.631157 6.818190 38 H 11.044669 9.158208 10.911182 7.021976 8.942643 39 H 9.440847 7.425833 9.519159 5.018947 8.084039 40 H 7.126617 6.496767 7.598595 2.751822 5.630516 41 H 3.369662 5.280054 4.272446 3.172681 4.523885 42 H 3.390750 7.977503 4.877983 6.933499 6.066761 43 H 2.136516 7.994209 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246822 7.427317 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887291 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803787 10.085492 7.323704 5.425322 42 H 11.096165 12.249420 13.921810 11.567043 9.485201 43 H 9.734938 11.177503 13.144218 11.543309 9.235524 44 H 6.030353 7.107088 9.061112 8.306153 6.113427 45 H 4.832723 5.528846 7.345039 6.678440 4.606714 46 H 5.806962 6.876203 8.453110 6.377275 4.041477 47 H 5.372186 6.964994 8.865011 7.545888 5.158542 48 H 6.702983 8.111892 9.923971 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608955943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2461 581. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000097 0.000000732 0.000000380 2 9 0.000000312 0.000001127 0.000000690 3 9 -0.000000491 0.000000309 -0.000000119 4 8 -0.000000142 -0.000000073 -0.000000059 5 7 0.000000635 -0.000000353 0.000000428 6 7 0.000000713 -0.000000530 0.000000137 7 7 0.000001259 -0.000000613 0.000000511 8 7 -0.000000095 0.000000064 -0.000000128 9 7 -0.000000407 -0.000002076 -0.000001172 10 6 0.000001006 -0.000000648 0.000000066 11 6 0.000000975 -0.000000111 0.000000468 12 6 0.000000506 0.000000264 0.000000380 13 6 -0.000000021 0.000000228 0.000000198 14 6 -0.000000166 0.000000697 0.000000181 15 6 -0.000000706 0.000000843 -0.000000012 16 6 -0.000000256 0.000000491 0.000000132 17 6 -0.000000077 0.000000298 0.000000159 18 6 -0.000000187 -0.000000007 -0.000000096 19 6 -0.000000340 -0.000001741 -0.000000950 20 6 -0.000000170 -0.000000486 -0.000000344 21 6 -0.000000055 -0.000000643 -0.000000255 22 6 -0.000000194 -0.000001013 -0.000000482 23 6 -0.000000222 -0.000001349 -0.000000757 24 6 -0.000000419 -0.000001148 -0.000000808 25 6 -0.000000425 -0.000000692 -0.000000605 26 6 -0.000000041 0.000000539 0.000000200 27 6 -0.000000232 0.000000316 0.000000020 28 6 -0.000000277 0.000000538 0.000000004 29 6 -0.000000135 0.000000880 0.000000350 30 6 0.000000067 0.000001093 0.000000559 31 6 0.000000118 0.000000922 0.000000428 32 1 0.000001013 -0.000001187 0.000000061 33 1 0.000000906 0.000000202 0.000000569 34 1 -0.000000166 -0.000000118 -0.000000213 35 1 -0.000000029 0.000000959 0.000000414 36 1 0.000000024 0.000000331 0.000000124 37 1 0.000000165 -0.000000466 -0.000000112 38 1 0.000000036 -0.000001176 -0.000000489 39 1 -0.000000612 -0.000001346 -0.000000976 40 1 -0.000000511 -0.000000613 -0.000000565 41 1 -0.000000352 0.000000022 -0.000000175 42 1 -0.000000181 0.000001031 0.000000363 43 1 0.000000196 0.000001398 0.000000736 44 1 0.000000665 0.000000475 0.000000622 45 1 0.000000557 0.000000037 0.000000322 46 1 -0.000000814 0.000000536 -0.000000221 47 1 -0.000000809 0.000001065 0.000000007 48 1 -0.000000717 0.000000994 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000034 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= -1.36D-12 DEPred=-1.12D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.01297608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-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 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 -0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 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0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-9.263714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938236 7 7 0 2.680518 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199565 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232366 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110612 6.362685 10.063655 22 6 0 0.820002 5.786794 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265876 5.345487 9.012168 25 6 0 1.325434 5.920787 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885205 6.083315 33 1 0 0.800420 12.633036 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020705 6.776029 10.485695 38 1 0 0.630805 5.739478 11.979770 39 1 0 3.190807 4.948460 8.607671 40 1 0 1.513916 5.969645 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497012 3.635662 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633138 5.325283 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010798 10.179477 10 C 7.219428 5.844016 6.182426 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827847 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543211 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976193 9.179786 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965364 23 C 6.764639 10.225720 11.203590 6.762862 8.012618 24 C 6.297183 9.316314 9.898063 5.606437 7.152803 25 C 4.981852 7.997008 8.961784 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822178 4.796761 3.125431 33 H 6.776550 3.411447 5.104301 4.321751 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746482 11.360317 6.573825 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754993 9.734839 5.794629 7.480911 40 H 4.926433 7.376979 7.951925 3.621683 5.633279 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195196 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976954 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261958 10.414766 6.486625 1.163221 9.128201 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556426 8.807996 3.732667 4.832395 7.737541 22 C 7.281666 9.533457 4.877861 3.510317 8.356356 23 C 7.207970 9.424021 5.089848 2.592209 8.192290 24 C 6.386211 8.563559 4.252124 3.510804 7.374331 25 C 5.553135 7.755988 2.871228 4.833460 6.673564 26 C 4.022950 4.382451 4.426895 11.345024 4.658967 27 C 4.396855 4.502871 5.181689 11.508514 4.787254 28 C 5.482417 5.080283 6.531169 12.821386 5.634384 29 C 6.175038 5.529954 7.207921 13.914756 6.305151 30 C 5.915514 5.427863 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909618 8.932973 3.350806 7.717456 8.208696 37 H 6.923289 9.125799 4.073572 5.635903 8.126781 38 H 8.111500 10.342262 5.835941 3.493278 9.153660 39 H 6.646499 8.714843 4.891956 3.494492 7.516621 40 H 5.143518 7.243523 2.525530 5.647320 6.242336 41 H 4.188431 4.577605 4.923454 10.698692 4.595740 42 H 7.122884 6.256771 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752844 46 H 5.648034 6.985945 2.990065 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086542 6.954891 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395017 8.971957 8.927801 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387367 6.411944 6.528225 6.146273 6.769013 22 C 9.269604 7.492036 7.594787 7.344567 7.885156 23 C 9.276112 7.683369 7.628821 7.543309 7.934235 24 C 8.393915 6.839672 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626129 6.565040 6.820628 6.312882 7.046718 38 H 10.104655 8.352789 8.556337 8.275263 8.863509 39 H 8.646901 7.296815 6.938832 7.074679 7.214809 40 H 6.870054 5.155183 4.626927 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929943 7.175038 33 H 5.731467 7.623100 7.225668 11.307616 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829002 2.741403 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379671 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485848 46 H 2.766980 4.796041 4.187497 8.573711 5.083856 47 H 2.690400 4.482069 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052383 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846603 11.853375 11.708249 10.518012 9.377273 30 C 10.332290 11.439229 11.457122 10.361439 9.131450 31 C 8.978970 10.109921 10.189647 9.146657 7.884821 32 H 7.951004 8.403066 8.135501 7.371895 6.861243 33 H 9.105934 10.073234 10.138286 9.240075 8.181399 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388231 6.405613 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095141 8.253875 8.567166 7.790999 6.554633 45 H 5.426215 6.526792 6.825637 6.107238 4.917449 46 H 6.440601 7.428208 7.307460 6.150579 4.919997 47 H 6.779498 7.936323 8.091871 7.127216 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175251 3.709730 4.123627 4.110886 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629021 12.014599 12.850492 12.390236 39 H 8.144236 8.173380 9.454824 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207899 37 H 9.150528 8.406406 9.278477 5.631176 6.818199 38 H 11.044686 9.158232 10.911219 7.021989 8.942649 39 H 9.440828 7.425743 9.519098 5.018926 8.084033 40 H 7.126594 6.496680 7.598531 2.751789 5.630510 41 H 3.369662 5.280068 4.272413 3.172680 4.523885 42 H 3.390750 7.977527 4.877962 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887297 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085505 7.323679 5.425292 42 H 11.096166 12.249441 13.921825 11.567021 9.485178 43 H 9.734942 11.177527 13.144235 11.543290 9.235504 44 H 6.030368 7.107134 9.061145 8.306126 6.113394 45 H 4.832732 5.528892 7.345071 6.678412 4.606675 46 H 5.806958 6.876196 8.453105 6.377289 4.041496 47 H 5.372178 6.964976 8.864998 7.545907 5.158568 48 H 6.702979 8.111888 9.923968 8.087161 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610423430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000021 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1282 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 1508. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000082 0.000000777 0.000000315 2 9 0.000000315 0.000001117 0.000000686 3 9 -0.000000481 0.000000319 -0.000000142 4 8 -0.000000155 -0.000000044 -0.000000172 5 7 0.000000768 0.000000021 0.000000213 6 7 0.000000886 -0.000000708 0.000000263 7 7 0.000000882 -0.000000528 0.000000303 8 7 -0.000000258 0.000000051 -0.000000009 9 7 -0.000000451 -0.000002051 -0.000001201 10 6 0.000000976 -0.000000888 0.000000248 11 6 0.000000946 -0.000000082 0.000000448 12 6 0.000000476 0.000000094 0.000000367 13 6 0.000000075 0.000000398 0.000000129 14 6 -0.000000212 0.000000656 0.000000197 15 6 -0.000000642 0.000000812 -0.000000006 16 6 -0.000000058 0.000000467 0.000000104 17 6 0.000000043 0.000000306 0.000000077 18 6 -0.000000086 -0.000000072 -0.000000033 19 6 -0.000000110 -0.000001889 -0.000000773 20 6 -0.000000204 -0.000000461 -0.000000283 21 6 -0.000000024 -0.000000597 -0.000000433 22 6 -0.000000153 -0.000000996 -0.000000486 23 6 -0.000000461 -0.000001217 -0.000000833 24 6 -0.000000471 -0.000001142 -0.000000955 25 6 -0.000000459 -0.000000744 -0.000000525 26 6 -0.000000020 0.000000523 0.000000237 27 6 -0.000000229 0.000000341 -0.000000007 28 6 -0.000000290 0.000000489 0.000000135 29 6 -0.000000132 0.000000906 0.000000308 30 6 0.000000081 0.000001104 0.000000490 31 6 0.000000112 0.000000907 0.000000529 32 1 0.000001088 -0.000001167 0.000000089 33 1 0.000000971 0.000000160 0.000000677 34 1 -0.000000191 -0.000000165 -0.000000115 35 1 -0.000000052 0.000000962 0.000000404 36 1 0.000000057 0.000000304 0.000000184 37 1 0.000000162 -0.000000410 -0.000000106 38 1 0.000000074 -0.000001160 -0.000000472 39 1 -0.000000616 -0.000001391 -0.000000946 40 1 -0.000000541 -0.000000634 -0.000000576 41 1 -0.000000358 0.000000037 -0.000000201 42 1 -0.000000180 0.000001029 0.000000362 43 1 0.000000182 0.000001400 0.000000741 44 1 0.000000668 0.000000478 0.000000559 45 1 0.000000554 0.000000071 0.000000375 46 1 -0.000000841 0.000000547 -0.000000232 47 1 -0.000000834 0.000001057 0.000000012 48 1 -0.000000721 0.000001013 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000618 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 0.000000046 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= 1.36D-11 DEPred=-9.26D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.10932219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.925241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391729 9.344676 -0.041137 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110808 11.214840 5.090537 6 7 0 2.125985 10.941475 5.938218 7 7 0 2.680483 12.652132 4.565144 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766333 4.199548 11.972102 10 6 0 3.039759 11.828169 5.583314 11 6 0 1.458903 12.232391 4.281690 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369921 7.119543 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981154 4.681597 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362736 10.063661 22 6 0 0.820024 5.786841 10.912814 23 6 0 2.016294 5.273464 10.389818 24 6 0 2.265847 5.345425 9.012161 25 6 0 1.325408 5.920729 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709078 0.659854 29 6 0 0.339655 10.492829 0.044276 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997562 11.885226 6.083287 33 1 0 0.800370 12.633067 3.523751 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733847 7.070069 8.960987 37 1 0 -1.020658 6.776127 10.485703 38 1 0 0.630846 5.739567 11.979782 39 1 0 3.190757 4.948353 8.607660 40 1 0 1.513871 5.969547 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462839 10.805721 -0.986422 43 1 0 -1.565311 11.471707 0.356971 44 1 0 -0.941797 11.087775 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490338 6.497005 3.635662 47 1 0 -2.265405 6.519774 3.637628 48 1 0 -1.371607 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185761 6.194600 3.086512 1.350509 7 N 7.633127 5.325267 5.678069 4.516470 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699403 13.140768 9.010801 10.179492 10 C 7.219427 5.844003 6.182405 4.074449 2.083232 11 C 6.595972 4.017800 5.281656 3.827870 1.345665 12 C 4.088683 3.015326 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976861 5.927830 18 C 2.543211 6.359072 8.775229 4.071883 5.348032 19 C 8.188816 11.582905 12.241456 7.976195 9.179801 20 C 3.982842 7.642765 9.471579 4.748526 6.060821 21 C 4.699233 8.734561 10.828688 6.071162 7.054550 22 C 6.073791 9.959840 11.624004 6.958080 7.965339 23 C 6.764638 10.225718 11.203595 6.762863 8.012629 24 C 6.297180 9.316327 9.898083 5.606457 7.152851 25 C 4.981849 7.997022 8.961804 4.468604 6.129296 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918969 6.822145 4.796763 3.125431 33 H 6.776525 3.411433 5.104348 4.321781 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746446 11.360290 6.573793 7.304323 38 H 6.770047 10.822187 12.672805 7.979097 8.813096 39 H 7.122440 9.755018 9.734874 5.794663 7.480988 40 H 4.926427 7.377008 7.951962 3.621732 5.633368 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994216 6.125086 43 H 7.374414 2.555528 4.510091 5.769582 5.443734 44 H 4.150500 2.316473 6.159692 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721004 2.044632 46 H 4.208453 4.651660 5.471233 2.630914 5.190211 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446450 0.000000 9 N 9.195220 11.291070 7.632473 0.000000 10 C 1.321805 1.358184 5.750367 9.976992 0.000000 11 C 2.203530 1.322417 5.676951 11.357519 2.087278 12 C 2.435020 3.603345 3.376479 10.049091 3.473956 13 C 3.297842 4.422842 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743678 6.945896 3.172144 10.364899 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039420 8.044839 2.306741 7.760518 7.355083 18 C 5.253649 7.379263 1.378673 6.862442 6.561264 19 C 8.261981 10.414800 6.486625 1.163221 9.128237 20 C 5.644382 7.883942 2.462905 5.393102 6.870774 21 C 6.556401 8.807966 3.732661 4.832395 7.737516 22 C 7.281647 9.533437 4.877857 3.510317 8.356341 23 C 7.207990 9.424049 5.089847 2.592210 8.192321 24 C 6.386271 8.563635 4.252127 3.510804 7.374409 25 C 5.553198 7.756061 2.871233 4.833460 6.673640 26 C 4.022934 4.382451 4.426895 11.345027 4.658954 27 C 4.396832 4.502878 5.181691 11.508518 4.787238 28 C 5.482391 5.080284 6.531171 12.821390 5.634363 29 C 6.175014 5.529947 7.207921 13.914759 6.305128 30 C 5.915494 5.427850 6.690447 13.789894 6.207698 31 C 4.908429 4.873102 5.365947 12.571722 5.433823 32 H 2.101074 2.151185 6.371529 9.685105 1.081949 33 H 3.232397 2.149346 6.170083 12.300236 3.147146 34 H 3.263000 5.058676 1.906683 8.163000 4.411189 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932963 3.350806 7.717451 8.208698 37 H 6.923230 9.125727 4.073562 5.635904 8.126718 38 H 8.111459 10.342214 5.835935 3.493279 9.153618 39 H 6.646590 8.714959 4.891962 3.494491 7.516737 40 H 5.143621 7.243640 2.525540 5.647321 6.242454 41 H 4.188407 4.577620 4.923457 10.698697 4.595728 42 H 7.122859 6.256762 8.280927 14.915695 7.130733 43 H 6.712461 6.093348 7.452642 14.704489 6.974841 44 H 3.262905 3.954964 4.085783 10.978682 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985959 2.990061 9.638143 6.684029 47 H 6.642925 7.932711 3.470416 10.546505 7.753033 48 H 6.086532 6.954895 4.179173 11.326852 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915578 4.672506 18 C 6.681403 4.387817 4.270030 3.670743 4.346645 19 C 10.395039 8.971957 8.927802 8.919857 9.263325 20 C 7.400802 5.369040 5.282672 4.933504 5.478243 21 C 8.387332 6.411909 6.528206 6.146267 6.769018 22 C 9.269578 7.492008 7.594772 7.344562 7.885159 23 C 9.276129 7.683367 7.628820 7.543307 7.934231 24 C 8.393975 6.839698 6.597741 6.599001 6.872918 25 C 7.415416 5.641230 5.342553 5.237038 5.562481 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752903 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655184 29 C 4.715343 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601944 4.874274 5.925682 34 H 4.415403 2.666160 1.923664 2.470061 3.065412 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131700 5.747476 5.876953 4.951735 5.671632 37 H 8.626055 6.564978 6.820594 6.312870 7.046728 38 H 10.104605 8.352746 8.556313 8.275256 8.863516 39 H 8.646995 7.296861 6.938862 7.074686 7.214793 40 H 6.870154 5.155242 4.626967 4.613652 4.791242 41 H 4.048378 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081097 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717685 1.403242 22 C 5.979254 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519085 7.365225 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491487 7.769957 32 H 6.778159 7.957523 7.075147 8.929989 7.175064 33 H 5.731464 7.623079 7.225662 11.307635 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828994 2.741412 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787641 8.671975 13.627039 9.876250 44 H 3.379661 5.139466 5.008726 9.885165 6.130625 45 H 2.556774 3.927360 3.540327 8.132681 4.485840 46 H 2.766980 4.796047 4.187497 8.573705 5.083854 47 H 2.690402 4.482079 4.395360 9.435928 5.582073 48 H 3.436364 5.706834 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030880 7.922158 6.712045 27 C 8.697868 9.605004 9.358670 8.136349 7.052404 28 C 10.081115 10.988210 10.717049 9.472532 8.413231 29 C 10.846587 11.853362 11.708250 10.518029 9.377291 30 C 10.332272 11.439214 11.457123 10.361455 9.131466 31 C 8.978951 10.109906 10.189646 9.146672 7.884837 32 H 7.950985 8.403057 8.135541 7.371983 6.861327 33 H 9.105895 10.073204 10.138299 9.240129 8.181452 34 H 5.102805 5.998489 5.846029 4.729617 3.535354 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932183 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039764 8.662339 7.388251 6.405635 42 H 11.923644 12.919310 12.745115 11.534182 10.415445 43 H 11.065154 12.224293 12.324939 11.274813 10.012105 44 H 7.095101 8.253842 8.567160 7.791019 6.554655 45 H 5.426175 6.526759 6.825632 6.107260 4.917476 46 H 6.440607 7.428212 7.307455 6.150564 4.919981 47 H 6.779513 7.936334 8.091867 7.127197 5.814821 48 H 7.831911 8.934951 8.934949 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626961 5.615413 6.434897 7.196437 7.206172 33 H 3.175275 3.709770 4.123668 4.110915 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220820 37 H 8.340636 9.143673 10.514306 11.166366 10.527558 38 H 10.055495 10.629000 12.014577 12.850470 12.390212 39 H 8.144266 8.173414 9.454857 10.592522 10.577957 40 H 5.893168 6.116862 7.454676 8.467404 8.313504 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117103 4.163235 0.000000 34 H 4.434914 5.042236 4.992269 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861099 8.762349 8.544072 5.215457 5.207899 37 H 9.150494 8.406348 9.278398 5.631148 6.818186 38 H 11.044661 9.158195 10.911165 7.021970 8.942641 39 H 9.440856 7.425873 9.519186 5.018956 8.084042 40 H 7.126627 6.496806 7.598624 2.751837 5.630519 41 H 3.369662 5.280048 4.272458 3.172681 4.523886 42 H 3.390750 7.977493 4.877990 6.933499 6.066760 43 H 2.136516 7.994201 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109557 4.603398 3.784961 2.558643 3.023080 46 H 4.246823 7.427317 6.271340 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803778 10.085486 7.323714 5.425335 42 H 11.096164 12.249411 13.921803 11.567053 9.485212 43 H 9.734936 11.177492 13.144210 11.543318 9.235534 44 H 6.030346 7.107067 9.061097 8.306166 6.113442 45 H 4.832719 5.528825 7.345023 6.678453 4.606732 46 H 5.806964 6.876207 8.453112 6.377268 4.041468 47 H 5.372190 6.965002 8.865017 7.545878 5.158530 48 H 6.702985 8.111893 9.923972 8.087148 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390403 6.054175 4.766646 4.410674 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608171738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000031 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000113 0.000000735 0.000000378 2 9 0.000000331 0.000001121 0.000000680 3 9 -0.000000479 0.000000300 -0.000000123 4 8 -0.000000162 -0.000000069 -0.000000027 5 7 0.000000737 -0.000000368 0.000000514 6 7 0.000000596 -0.000000495 0.000000044 7 7 0.000001321 -0.000000540 0.000000457 8 7 -0.000000100 0.000000073 -0.000000133 9 7 -0.000000373 -0.000002100 -0.000001142 10 6 0.000000986 -0.000000709 0.000000127 11 6 0.000000867 -0.000000202 0.000000467 12 6 0.000000566 0.000000327 0.000000381 13 6 -0.000000037 0.000000215 0.000000209 14 6 -0.000000161 0.000000685 0.000000173 15 6 -0.000000722 0.000000851 -0.000000017 16 6 -0.000000280 0.000000479 0.000000179 17 6 -0.000000079 0.000000300 0.000000173 18 6 -0.000000169 0.000000014 -0.000000180 19 6 -0.000000540 -0.000001612 -0.000001127 20 6 -0.000000164 -0.000000481 -0.000000380 21 6 -0.000000013 -0.000000678 -0.000000173 22 6 -0.000000080 -0.000001064 -0.000000517 23 6 -0.000000175 -0.000001373 -0.000000747 24 6 -0.000000434 -0.000001160 -0.000000643 25 6 -0.000000379 -0.000000711 -0.000000585 26 6 -0.000000042 0.000000537 0.000000192 27 6 -0.000000246 0.000000310 0.000000050 28 6 -0.000000275 0.000000549 -0.000000027 29 6 -0.000000141 0.000000879 0.000000350 30 6 0.000000047 0.000001092 0.000000600 31 6 0.000000118 0.000000924 0.000000406 32 1 0.000001046 -0.000001179 0.000000076 33 1 0.000000919 0.000000216 0.000000562 34 1 -0.000000154 -0.000000109 -0.000000236 35 1 -0.000000021 0.000000958 0.000000418 36 1 -0.000000008 0.000000330 0.000000135 37 1 0.000000142 -0.000000475 -0.000000108 38 1 0.000000023 -0.000001178 -0.000000522 39 1 -0.000000635 -0.000001323 -0.000000980 40 1 -0.000000503 -0.000000608 -0.000000568 41 1 -0.000000354 0.000000019 -0.000000170 42 1 -0.000000180 0.000001033 0.000000358 43 1 0.000000202 0.000001396 0.000000731 44 1 0.000000667 0.000000465 0.000000645 45 1 0.000000556 0.000000037 0.000000289 46 1 -0.000000811 0.000000536 -0.000000219 47 1 -0.000000804 0.000001063 0.000000004 48 1 -0.000000717 0.000000987 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000617 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 0.000000048 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= -2.05D-11 DEPred=-1.93D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.65160923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 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R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.232970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817318 2.789999 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938239 7 7 0 2.680521 12.652094 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766345 4.199566 11.972100 10 6 0 3.039771 11.828148 5.583332 11 6 0 1.458940 12.232363 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352564 8.344649 4.379815 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362682 10.063655 22 6 0 0.820001 5.786790 10.912807 23 6 0 2.016301 5.273474 10.389818 24 6 0 2.265878 5.345492 9.012168 25 6 0 1.325436 5.920792 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885203 6.083319 33 1 0 0.800425 12.633033 3.523717 34 1 0 0.898001 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144134 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020708 6.776022 10.485694 38 1 0 0.630802 5.739472 11.979769 39 1 0 3.190811 4.948468 8.607671 40 1 0 1.513919 5.969652 7.105315 41 1 0 1.961096 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941788 11.087790 4.836459 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490354 6.497012 3.635662 47 1 0 -2.265420 6.519786 3.637636 48 1 0 -1.371625 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883778 5.610027 2.852690 0.000000 6 N 5.939288 5.185771 6.194631 3.086518 1.350509 7 N 7.633139 5.325285 5.678062 4.516448 2.192197 8 N 2.556046 5.270918 7.405865 2.760245 4.385318 9 N 9.349190 12.699403 13.140761 9.010798 10.179475 10 C 7.219427 5.844017 6.182429 4.074442 2.083233 11 C 6.595990 4.017816 5.281635 3.827845 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976192 9.179785 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734583 10.828702 6.071181 7.054586 22 C 6.073791 9.959858 11.624015 6.958094 7.965366 23 C 6.764639 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316313 9.898061 5.606436 7.152799 25 C 4.981853 7.997007 8.961782 4.468579 6.129242 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800009 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682273 32 H 8.007337 6.918984 6.822182 4.796761 3.125431 33 H 6.776552 3.411449 5.104297 4.321748 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250544 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605828 6.040634 6.851351 37 H 4.423415 8.746485 11.360318 6.573827 7.304394 38 H 6.770045 10.822215 12.672826 7.979121 8.813144 39 H 7.122444 9.754991 9.734837 5.794626 7.480905 40 H 4.926434 7.376977 7.951922 3.621679 5.633272 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443745 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463483 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195194 11.291028 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976950 0.000000 11 C 2.203530 1.322417 5.676940 11.357491 2.087278 12 C 2.435018 3.603345 3.376480 10.049089 3.473956 13 C 3.297850 4.422835 2.970391 10.011488 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945888 3.172147 10.364905 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253637 7.379255 1.378673 6.862443 6.561250 19 C 8.261955 10.414762 6.486626 1.163221 9.128197 20 C 5.644367 7.883926 2.462906 5.393103 6.870752 21 C 6.556427 8.807998 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207967 9.424017 5.089848 2.592209 8.192286 24 C 6.386205 8.563553 4.252124 3.510804 7.374325 25 C 5.553130 7.755982 2.871228 4.833460 6.673558 26 C 4.022952 4.382452 4.426895 11.345024 4.658968 27 C 4.396858 4.502871 5.181689 11.508514 4.787256 28 C 5.482420 5.080283 6.531169 12.821385 5.634386 29 C 6.175041 5.529956 7.207921 13.914755 6.305154 30 C 5.915516 5.427865 6.690447 13.789892 6.207722 31 C 4.908446 4.873114 5.365948 12.571721 5.433841 32 H 2.101074 2.151185 6.371508 9.685051 1.081949 33 H 3.232396 2.149346 6.170075 12.300213 3.147146 34 H 3.262997 5.058653 1.906681 8.162999 4.411175 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932973 3.350807 7.717456 8.208694 37 H 6.923292 9.125804 4.073572 5.635902 8.126784 38 H 8.111501 10.342264 5.835941 3.493278 9.153661 39 H 6.646492 8.714834 4.891956 3.494492 7.516611 40 H 5.143510 7.243514 2.525530 5.647320 6.242326 41 H 4.188433 4.577604 4.923453 10.698691 4.595741 42 H 7.122887 6.256773 8.280926 14.915691 7.130762 43 H 6.712480 6.093369 7.452643 14.704487 6.974865 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395014 8.971957 8.927801 8.919858 9.263330 20 C 7.400794 5.369046 5.282674 4.933505 5.478244 21 C 8.387369 6.411946 6.528227 6.146273 6.769012 22 C 9.269605 7.492038 7.594789 7.344567 7.885156 23 C 9.276109 7.683369 7.628820 7.543309 7.934236 24 C 8.393910 6.839670 6.597723 6.598998 6.872930 25 C 7.415352 5.641200 5.342532 5.237033 5.562494 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415381 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747490 5.876958 4.951734 5.671625 37 H 8.626134 6.565044 6.820631 6.312882 7.046718 38 H 10.104658 8.352792 8.556339 8.275264 8.863509 39 H 8.646893 7.296811 6.938830 7.074679 7.214810 40 H 6.870046 5.155179 4.626924 4.613642 4.791264 41 H 4.048351 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853121 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778148 7.957510 7.075126 8.929938 7.175035 33 H 5.731468 7.623102 7.225668 11.307614 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139489 5.008741 9.885169 6.130637 45 H 2.556775 3.927373 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573712 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922140 6.712026 27 C 8.697885 9.605017 9.358668 8.136328 7.052382 28 C 10.081131 10.988223 10.717046 9.472511 8.413210 29 C 10.846604 11.853376 11.708248 10.518010 9.377272 30 C 10.332292 11.439230 11.457122 10.361438 9.131449 31 C 8.978971 10.109923 10.189647 9.146656 7.884819 32 H 7.951003 8.403065 8.135496 7.371887 6.861235 33 H 9.105937 10.073235 10.138284 9.240071 8.181395 34 H 5.102822 5.998502 5.846028 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247274 9.039776 8.662334 7.388229 6.405611 42 H 11.923661 12.919324 12.745112 11.534163 10.415426 43 H 11.065174 12.224310 12.324940 11.274797 10.012089 44 H 7.095144 8.253877 8.567166 7.790998 6.554631 45 H 5.426218 6.526794 6.825638 6.107236 4.917447 46 H 6.440600 7.428208 7.307460 6.150580 4.919998 47 H 6.779497 7.936322 8.091871 7.127217 5.814842 48 H 7.831908 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615439 6.434931 7.196471 7.206201 33 H 3.175249 3.709726 4.123623 4.110884 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340671 9.143705 10.514338 11.166399 10.527593 38 H 10.055521 10.629023 12.014600 12.850494 12.390238 39 H 8.144233 8.173378 9.454822 10.592488 10.577926 40 H 5.893128 6.116820 7.454636 8.467367 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731826 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992243 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762337 8.544101 5.215459 5.207898 37 H 9.150531 8.406408 9.278482 5.631178 6.818200 38 H 11.044688 9.158233 10.911222 7.021991 8.942649 39 H 9.440826 7.425732 9.519091 5.018924 8.084033 40 H 7.126592 6.496670 7.598524 2.751785 5.630509 41 H 3.369662 5.280070 4.272409 3.172680 4.523885 42 H 3.390750 7.977531 4.877960 6.933499 6.066762 43 H 2.136516 7.994230 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271315 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085506 7.323676 5.425289 42 H 11.096166 12.249444 13.921827 11.567019 9.485176 43 H 9.734942 11.177529 13.144237 11.543288 9.235502 44 H 6.030369 7.107139 9.061148 8.306124 6.113390 45 H 4.832732 5.528897 7.345075 6.678409 4.606671 46 H 5.806957 6.876195 8.453104 6.377291 4.041498 47 H 5.372177 6.964974 8.864996 7.545909 5.158570 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610738903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000033 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3538 3359. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3144 1530. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000123 0.000000783 0.000000297 2 9 0.000000316 0.000001117 0.000000684 3 9 -0.000000475 0.000000319 -0.000000151 4 8 -0.000000166 -0.000000038 -0.000000197 5 7 0.000000807 0.000000044 0.000000221 6 7 0.000000874 -0.000000673 0.000000219 7 7 0.000000879 -0.000000458 0.000000231 8 7 -0.000000348 0.000000083 -0.000000034 9 7 -0.000000434 -0.000002062 -0.000001183 10 6 0.000000948 -0.000000993 0.000000333 11 6 0.000000916 -0.000000136 0.000000483 12 6 0.000000503 0.000000061 0.000000375 13 6 0.000000100 0.000000457 0.000000113 14 6 -0.000000236 0.000000644 0.000000212 15 6 -0.000000617 0.000000808 -0.000000002 16 6 0.000000059 0.000000439 0.000000120 17 6 0.000000037 0.000000307 0.000000087 18 6 -0.000000074 -0.000000071 -0.000000060 19 6 -0.000000242 -0.000001811 -0.000000899 20 6 -0.000000209 -0.000000464 -0.000000257 21 6 -0.000000019 -0.000000600 -0.000000398 22 6 -0.000000035 -0.000001048 -0.000000530 23 6 -0.000000425 -0.000001240 -0.000000767 24 6 -0.000000493 -0.000001146 -0.000000862 25 6 -0.000000403 -0.000000780 -0.000000524 26 6 -0.000000020 0.000000516 0.000000252 27 6 -0.000000234 0.000000346 -0.000000007 28 6 -0.000000292 0.000000474 0.000000167 29 6 -0.000000137 0.000000917 0.000000293 30 6 0.000000079 0.000001106 0.000000482 31 6 0.000000120 0.000000902 0.000000548 32 1 0.000001099 -0.000001149 0.000000082 33 1 0.000000979 0.000000161 0.000000671 34 1 -0.000000192 -0.000000177 -0.000000091 35 1 -0.000000057 0.000000961 0.000000400 36 1 0.000000068 0.000000294 0.000000199 37 1 0.000000140 -0.000000405 -0.000000117 38 1 0.000000057 -0.000001162 -0.000000495 39 1 -0.000000633 -0.000001368 -0.000000949 40 1 -0.000000552 -0.000000614 -0.000000590 41 1 -0.000000356 0.000000040 -0.000000210 42 1 -0.000000179 0.000001028 0.000000361 43 1 0.000000181 0.000001401 0.000000741 44 1 0.000000662 0.000000483 0.000000541 45 1 0.000000548 0.000000082 0.000000376 46 1 -0.000000854 0.000000551 -0.000000238 47 1 -0.000000844 0.000001053 0.000000013 48 1 -0.000000723 0.000001017 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000618 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 0.000000039 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -1.00D-11 DEPred=-2.23D-11 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.64551348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 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-0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000026 0.000004 NO Predicted change in Energy=-1.201209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680493 12.652122 4.565143 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766335 4.199553 11.972102 10 6 0 3.039763 11.828163 5.583318 11 6 0 1.458913 12.232384 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344642 4.379811 15 6 0 -1.369925 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110596 6.362721 10.063659 22 6 0 0.820017 5.786827 10.912812 23 6 0 2.016296 5.273467 10.389818 24 6 0 2.265855 5.345444 9.012163 25 6 0 1.325416 5.920747 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885219 6.083294 33 1 0 0.800384 12.633059 3.523743 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020672 6.776097 10.485701 38 1 0 0.630833 5.739541 11.979778 39 1 0 3.190772 4.948385 8.607663 40 1 0 1.513885 5.969576 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371612 7.427552 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939291 5.185764 6.194607 3.086513 1.350509 7 N 7.633130 5.325271 5.678068 4.516465 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385324 9 N 9.349189 12.699402 13.140767 9.010800 10.179488 10 C 7.219428 5.844006 6.182411 4.074447 2.083232 11 C 6.595977 4.017804 5.281651 3.827864 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775229 4.071884 5.348032 19 C 8.188816 11.582905 12.241455 7.976195 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734567 10.828692 6.071168 7.054560 22 C 6.073791 9.959844 11.624008 6.958084 7.965347 23 C 6.764638 10.225718 11.203594 6.762863 8.012626 24 C 6.297181 9.316323 9.898078 5.606451 7.152837 25 C 4.981850 7.997018 8.961798 4.468597 6.129281 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918973 6.822154 4.796762 3.125431 33 H 6.776532 3.411437 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851345 37 H 4.423417 8.746456 11.360298 6.573803 7.304343 38 H 6.770047 10.822194 12.672811 7.979104 8.813110 39 H 7.122441 9.755011 9.734864 5.794653 7.480966 40 H 4.926429 7.376999 7.951951 3.621717 5.633341 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150507 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471231 2.630914 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195214 11.291060 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976982 0.000000 11 C 2.203530 1.322417 5.676948 11.357512 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355082 18 C 5.253646 7.379261 1.378673 6.862442 6.561260 19 C 8.261974 10.414791 6.486625 1.163221 9.128227 20 C 5.644379 7.883938 2.462906 5.393102 6.870768 21 C 6.556409 8.807975 3.732663 4.832395 7.737524 22 C 7.281653 9.533444 4.877859 3.510317 8.356346 23 C 7.207984 9.424041 5.089848 2.592210 8.192312 24 C 6.386253 8.563613 4.252126 3.510804 7.374386 25 C 5.553179 7.756039 2.871232 4.833460 6.673617 26 C 4.022938 4.382451 4.426895 11.345026 4.658958 27 C 4.396838 4.502876 5.181691 11.508517 4.787242 28 C 5.482398 5.080284 6.531170 12.821389 5.634369 29 C 6.175021 5.529949 7.207921 13.914759 6.305134 30 C 5.915500 5.427854 6.690447 13.789894 6.207704 31 C 4.908434 4.873105 5.365947 12.571722 5.433827 32 H 2.101074 2.151185 6.371524 9.685091 1.081949 33 H 3.232397 2.149346 6.170081 12.300230 3.147146 34 H 3.262999 5.058670 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909622 8.932966 3.350806 7.717452 8.208698 37 H 6.923248 9.125749 4.073565 5.635904 8.126737 38 H 8.111472 10.342229 5.835937 3.493278 9.153632 39 H 6.646563 8.714925 4.891960 3.494491 7.516702 40 H 5.143590 7.243606 2.525537 5.647321 6.242419 41 H 4.188414 4.577616 4.923456 10.698696 4.595732 42 H 7.122866 6.256765 8.280926 14.915694 7.130741 43 H 6.712465 6.093354 7.452642 14.704488 6.974847 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985955 2.990063 9.638145 6.684028 47 H 6.642926 7.932710 3.470417 10.546507 7.753033 48 H 6.086535 6.954894 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395033 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282673 4.933504 5.478243 21 C 8.387343 6.411919 6.528212 6.146268 6.769016 22 C 9.269586 7.492016 7.594777 7.344563 7.885158 23 C 9.276124 7.683367 7.628821 7.543308 7.934232 24 C 8.393957 6.839690 6.597736 6.599000 6.872922 25 C 7.415399 5.641222 5.342547 5.237037 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874273 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626077 6.564997 6.820604 6.312873 7.046725 38 H 10.104620 8.352759 8.556320 8.275258 8.863514 39 H 8.646968 7.296847 6.938853 7.074684 7.214798 40 H 6.870124 5.155224 4.626955 4.613649 4.791249 41 H 4.048371 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012780 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486920 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491487 7.769958 32 H 6.778156 7.957521 7.075142 8.929976 7.175057 33 H 5.731465 7.623085 7.225664 11.307630 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583037 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139473 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540330 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083855 47 H 2.690402 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136343 7.052398 28 C 10.081119 10.988214 10.717048 9.472526 8.413226 29 C 10.846592 11.853366 11.708250 10.518024 9.377286 30 C 10.332278 11.439218 11.457123 10.361450 9.131461 31 C 8.978956 10.109910 10.189647 9.146668 7.884832 32 H 7.950992 8.403061 8.135530 7.371957 6.861302 33 H 9.105906 10.073213 10.138295 9.240114 8.181437 34 H 5.102810 5.998492 5.846029 4.729612 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388246 6.405629 42 H 11.923649 12.919314 12.745114 11.534177 10.415440 43 H 11.065159 12.224298 12.324940 11.274809 10.012101 44 H 7.095113 8.253852 8.567162 7.791013 6.554648 45 H 5.426187 6.526769 6.825633 6.107253 4.917468 46 H 6.440605 7.428211 7.307456 6.150569 4.919986 47 H 6.779509 7.936331 8.091868 7.127203 5.814827 48 H 7.831910 8.934951 8.934951 7.822162 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175269 3.709760 4.123657 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340646 9.143682 10.514315 11.166375 10.527568 38 H 10.055502 10.629007 12.014584 12.850477 12.390219 39 H 8.144257 8.173404 9.454848 10.592513 10.577948 40 H 5.893157 6.116851 7.454665 8.467394 8.313494 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762347 8.544080 5.215458 5.207899 37 H 9.150504 8.406366 9.278421 5.631157 6.818190 38 H 11.044669 9.158207 10.911181 7.021976 8.942643 39 H 9.440848 7.425835 9.519160 5.018947 8.084039 40 H 7.126618 6.496769 7.598597 2.751823 5.630517 41 H 3.369662 5.280053 4.272446 3.172681 4.523885 42 H 3.390750 7.977502 4.877984 6.933499 6.066761 43 H 2.136516 7.994208 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246822 7.427317 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749832 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803786 10.085492 7.323704 5.425323 42 H 11.096165 12.249420 13.921810 11.567044 9.485202 43 H 9.734938 11.177502 13.144217 11.543310 9.235525 44 H 6.030353 7.107087 9.061111 8.306154 6.113427 45 H 4.832723 5.528845 7.345038 6.678441 4.606715 46 H 5.806962 6.876203 8.453110 6.377275 4.041477 47 H 5.372186 6.964994 8.865011 7.545887 5.158541 48 H 6.702983 8.111892 9.923971 8.087153 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608760890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000024 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1286 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2865 2405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000100 0.000000731 0.000000381 2 9 0.000000311 0.000001128 0.000000690 3 9 -0.000000492 0.000000308 -0.000000118 4 8 -0.000000141 -0.000000075 -0.000000057 5 7 0.000000629 -0.000000360 0.000000433 6 7 0.000000711 -0.000000528 0.000000133 7 7 0.000001266 -0.000000616 0.000000518 8 7 -0.000000090 0.000000065 -0.000000134 9 7 -0.000000393 -0.000002085 -0.000001159 10 6 0.000001008 -0.000000641 0.000000061 11 6 0.000000977 -0.000000111 0.000000467 12 6 0.000000506 0.000000269 0.000000379 13 6 -0.000000024 0.000000224 0.000000200 14 6 -0.000000167 0.000000699 0.000000179 15 6 -0.000000707 0.000000844 -0.000000011 16 6 -0.000000262 0.000000490 0.000000127 17 6 -0.000000085 0.000000300 0.000000162 18 6 -0.000000192 -0.000000003 -0.000000100 19 6 -0.000000443 -0.000001678 -0.000001042 20 6 -0.000000167 -0.000000486 -0.000000347 21 6 -0.000000044 -0.000000654 -0.000000231 22 6 -0.000000116 -0.000001048 -0.000000510 23 6 -0.000000200 -0.000001361 -0.000000740 24 6 -0.000000431 -0.000001154 -0.000000716 25 6 -0.000000404 -0.000000702 -0.000000597 26 6 -0.000000041 0.000000539 0.000000202 27 6 -0.000000232 0.000000316 0.000000021 28 6 -0.000000278 0.000000540 -0.000000000 29 6 -0.000000134 0.000000879 0.000000353 30 6 0.000000067 0.000001092 0.000000560 31 6 0.000000119 0.000000921 0.000000424 32 1 0.000001011 -0.000001188 0.000000060 33 1 0.000000905 0.000000202 0.000000567 34 1 -0.000000163 -0.000000118 -0.000000216 35 1 -0.000000029 0.000000959 0.000000415 36 1 0.000000022 0.000000331 0.000000126 37 1 0.000000159 -0.000000463 -0.000000111 38 1 0.000000031 -0.000001172 -0.000000500 39 1 -0.000000622 -0.000001340 -0.000000980 40 1 -0.000000512 -0.000000612 -0.000000571 41 1 -0.000000351 0.000000020 -0.000000173 42 1 -0.000000181 0.000001031 0.000000364 43 1 0.000000196 0.000001398 0.000000736 44 1 0.000000665 0.000000475 0.000000624 45 1 0.000000557 0.000000037 0.000000322 46 1 -0.000000812 0.000000536 -0.000000220 47 1 -0.000000809 0.000001065 0.000000007 48 1 -0.000000717 0.000000994 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000035 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= 4.37D-11 DEPred=-1.20D-11 R=-3.63D+00 Trust test=-3.63D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.15304082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000023 0.000004 NO Predicted change in Energy=-9.919911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938237 7 7 0 2.680519 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766344 4.199565 11.972101 10 6 0 3.039770 11.828150 5.583329 11 6 0 1.458937 12.232365 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119552 3.456024 16 6 0 -1.475391 7.895774 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981162 4.681611 11.262026 20 6 0 0.123593 6.433525 8.681911 21 6 0 -0.110613 6.362685 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265876 5.345488 9.012168 25 6 0 1.325434 5.920788 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885204 6.083315 33 1 0 0.800420 12.633036 3.523719 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020705 6.776028 10.485695 38 1 0 0.630804 5.739477 11.979770 39 1 0 3.190807 4.948461 8.607671 40 1 0 1.513916 5.969645 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805711 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490353 6.497012 3.635662 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447159 3.883778 5.610027 2.852691 0.000000 6 N 5.939289 5.185770 6.194628 3.086518 1.350509 7 N 7.633139 5.325283 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140762 9.010798 10.179476 10 C 7.219428 5.844016 6.182427 4.074443 2.083233 11 C 6.595989 4.017814 5.281637 3.827847 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976193 9.179786 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203590 6.762862 8.012618 24 C 6.297183 9.316314 9.898063 5.606437 7.152802 25 C 4.981852 7.997008 8.961783 4.468581 6.129245 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822179 4.796761 3.125431 33 H 6.776551 3.411447 5.104301 4.321751 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746482 11.360317 6.573825 7.304390 38 H 6.770045 10.822213 12.672825 7.979120 8.813142 39 H 7.122443 9.754993 9.734839 5.794629 7.480911 40 H 4.926433 7.376979 7.951924 3.621682 5.633278 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150522 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195196 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976954 0.000000 11 C 2.203530 1.322417 5.676940 11.357493 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253639 7.379257 1.378673 6.862443 6.561251 19 C 8.261958 10.414765 6.486625 1.163221 9.128201 20 C 5.644368 7.883928 2.462906 5.393103 6.870755 21 C 6.556426 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533457 4.877861 3.510317 8.356356 23 C 7.207969 9.424020 5.089848 2.592210 8.192289 24 C 6.386210 8.563559 4.252124 3.510804 7.374331 25 C 5.553135 7.755987 2.871228 4.833460 6.673564 26 C 4.022950 4.382451 4.426895 11.345024 4.658967 27 C 4.396856 4.502871 5.181689 11.508514 4.787254 28 C 5.482418 5.080283 6.531169 12.821386 5.634384 29 C 6.175038 5.529954 7.207921 13.914756 6.305151 30 C 5.915514 5.427863 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371510 9.685056 1.081949 33 H 3.232396 2.149346 6.170076 12.300214 3.147146 34 H 3.262997 5.058655 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350806 7.717456 8.208696 37 H 6.923289 9.125800 4.073572 5.635903 8.126781 38 H 8.111500 10.342262 5.835941 3.493278 9.153660 39 H 6.646498 8.714842 4.891956 3.494492 7.516620 40 H 5.143517 7.243522 2.525530 5.647320 6.242334 41 H 4.188431 4.577605 4.923454 10.698692 4.595740 42 H 7.122885 6.256771 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223506 3.752844 46 H 5.648034 6.985945 2.990065 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395016 8.971957 8.927801 8.919858 9.263330 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411944 6.528225 6.146273 6.769013 22 C 9.269604 7.492036 7.594788 7.344567 7.885156 23 C 9.276111 7.683369 7.628820 7.543309 7.934235 24 C 8.393914 6.839672 6.597724 6.598998 6.872930 25 C 7.415356 5.641201 5.342533 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415383 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626129 6.565040 6.820629 6.312882 7.046718 38 H 10.104655 8.352790 8.556337 8.275264 8.863509 39 H 8.646900 7.296814 6.938832 7.074679 7.214809 40 H 6.870053 5.155183 4.626926 4.613643 4.791263 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161962 3.764132 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929943 7.175038 33 H 5.731467 7.623101 7.225668 11.307616 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583036 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139487 5.008740 9.885169 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485848 46 H 2.766980 4.796041 4.187497 8.573711 5.083856 47 H 2.690400 4.482068 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136329 7.052383 28 C 10.081130 10.988222 10.717046 9.472513 8.413211 29 C 10.846604 11.853375 11.708249 10.518011 9.377273 30 C 10.332290 11.439229 11.457122 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884820 32 H 7.951004 8.403066 8.135500 7.371894 6.861242 33 H 9.105935 10.073234 10.138285 9.240075 8.181399 34 H 5.102821 5.998501 5.846028 4.729600 3.535332 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388230 6.405613 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095141 8.253875 8.567166 7.790999 6.554633 45 H 5.426215 6.526792 6.825637 6.107237 4.917449 46 H 6.440601 7.428208 7.307460 6.150579 4.919997 47 H 6.779498 7.936323 8.091871 7.127216 5.814841 48 H 7.831909 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175251 3.709730 4.123626 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340669 9.143703 10.514336 11.166397 10.527591 38 H 10.055519 10.629022 12.014599 12.850493 12.390236 39 H 8.144235 8.173380 9.454824 10.592491 10.577928 40 H 5.893130 6.116822 7.454638 8.467370 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992245 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544099 5.215459 5.207898 37 H 9.150528 8.406406 9.278477 5.631176 6.818199 38 H 11.044686 9.158232 10.911219 7.021990 8.942649 39 H 9.440828 7.425742 9.519097 5.018926 8.084033 40 H 7.126594 6.496679 7.598531 2.751788 5.630509 41 H 3.369662 5.280068 4.272413 3.172680 4.523885 42 H 3.390750 7.977527 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887297 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085506 7.323678 5.425292 42 H 11.096166 12.249442 13.921825 11.567021 9.485178 43 H 9.734942 11.177527 13.144235 11.543290 9.235504 44 H 6.030368 7.107134 9.061145 8.306126 6.113393 45 H 4.832732 5.528892 7.345072 6.678411 4.606675 46 H 5.806958 6.876196 8.453105 6.377290 4.041497 47 H 5.372178 6.964975 8.864998 7.545907 5.158568 48 H 6.702979 8.111888 9.923968 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610399744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000022 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2799 368. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000772 0.000000311 2 9 0.000000317 0.000001115 0.000000686 3 9 -0.000000480 0.000000319 -0.000000143 4 8 -0.000000156 -0.000000043 -0.000000173 5 7 0.000000772 0.000000030 0.000000206 6 7 0.000000890 -0.000000712 0.000000268 7 7 0.000000872 -0.000000527 0.000000297 8 7 -0.000000248 0.000000067 -0.000000062 9 7 -0.000000359 -0.000002108 -0.000001118 10 6 0.000000975 -0.000000894 0.000000251 11 6 0.000000945 -0.000000080 0.000000448 12 6 0.000000473 0.000000088 0.000000367 13 6 0.000000074 0.000000400 0.000000126 14 6 -0.000000212 0.000000652 0.000000211 15 6 -0.000000642 0.000000811 -0.000000005 16 6 -0.000000077 0.000000475 0.000000098 17 6 0.000000004 0.000000318 0.000000072 18 6 -0.000000112 -0.000000072 -0.000000012 19 6 -0.000000561 -0.000001613 -0.000001179 20 6 -0.000000198 -0.000000459 -0.000000293 21 6 -0.000000008 -0.000000621 -0.000000317 22 6 0.000000110 -0.000001112 -0.000000576 23 6 -0.000000295 -0.000001317 -0.000000684 24 6 -0.000000503 -0.000001169 -0.000000659 25 6 -0.000000353 -0.000000796 -0.000000526 26 6 -0.000000017 0.000000523 0.000000235 27 6 -0.000000231 0.000000343 -0.000000006 28 6 -0.000000289 0.000000486 0.000000140 29 6 -0.000000131 0.000000906 0.000000305 30 6 0.000000079 0.000001105 0.000000490 31 6 0.000000111 0.000000907 0.000000535 32 1 0.000001090 -0.000001167 0.000000089 33 1 0.000000973 0.000000159 0.000000679 34 1 -0.000000191 -0.000000165 -0.000000112 35 1 -0.000000049 0.000000960 0.000000404 36 1 0.000000057 0.000000300 0.000000194 37 1 0.000000137 -0.000000395 -0.000000115 38 1 0.000000044 -0.000001137 -0.000000527 39 1 -0.000000671 -0.000001361 -0.000000968 40 1 -0.000000555 -0.000000625 -0.000000603 41 1 -0.000000359 0.000000038 -0.000000202 42 1 -0.000000180 0.000001030 0.000000361 43 1 0.000000181 0.000001401 0.000000740 44 1 0.000000669 0.000000478 0.000000558 45 1 0.000000555 0.000000073 0.000000376 46 1 -0.000000843 0.000000547 -0.000000234 47 1 -0.000000833 0.000001057 0.000000011 48 1 -0.000000721 0.000001013 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000618 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 0.000000046 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= -4.59D-11 DEPred=-9.92D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.21023444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 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0.01328 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.997056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979603 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391730 9.344676 -0.041136 4 8 0 1.083768 8.428162 4.480961 5 7 0 1.110807 11.214840 5.090537 6 7 0 2.125985 10.941475 5.938217 7 7 0 2.680482 12.652132 4.565144 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766332 4.199548 11.972101 10 6 0 3.039759 11.828169 5.583314 11 6 0 1.458902 12.232391 4.281690 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053138 9.196321 4.182762 14 6 0 -1.352558 8.344640 4.379810 15 6 0 -1.369921 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981153 4.681597 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110588 6.362736 10.063661 22 6 0 0.820025 5.786841 10.912814 23 6 0 2.016294 5.273464 10.389818 24 6 0 2.265846 5.345424 9.012161 25 6 0 1.325408 5.920729 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188590 9.284528 1.974892 28 6 0 1.303373 9.709078 0.659854 29 6 0 0.339655 10.492829 0.044276 30 6 0 -0.778885 10.860406 0.785720 31 6 0 -0.891556 10.436085 2.100027 32 1 0 3.997561 11.885227 6.083286 33 1 0 0.800369 12.633068 3.523752 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979657 4.144127 36 1 0 -2.733847 7.070070 8.960988 37 1 0 -1.020657 6.776127 10.485704 38 1 0 0.630847 5.739568 11.979782 39 1 0 3.190756 4.948352 8.607659 40 1 0 1.513870 5.969546 7.105301 41 1 0 1.961108 8.671650 2.422046 42 1 0 0.462839 10.805721 -0.986422 43 1 0 -1.565311 11.471706 0.356971 44 1 0 -0.941797 11.087774 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490338 6.497005 3.635662 47 1 0 -2.265405 6.519773 3.637628 48 1 0 -1.371606 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185761 6.194599 3.086512 1.350509 7 N 7.633126 5.325266 5.678069 4.516471 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699402 13.140767 9.010800 10.179492 10 C 7.219426 5.844002 6.182404 4.074449 2.083232 11 C 6.595972 4.017800 5.281656 3.827871 1.345665 12 C 4.088682 3.015326 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976861 5.927830 18 C 2.543211 6.359072 8.775229 4.071883 5.348032 19 C 8.188815 11.582904 12.241455 7.976194 9.179801 20 C 3.982842 7.642765 9.471579 4.748526 6.060821 21 C 4.699233 8.734561 10.828688 6.071162 7.054550 22 C 6.073792 9.959839 11.624004 6.958079 7.965339 23 C 6.764638 10.225718 11.203595 6.762863 8.012630 24 C 6.297180 9.316327 9.898083 5.606457 7.152852 25 C 4.981849 7.997022 8.961804 4.468604 6.129297 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918969 6.822144 4.796763 3.125431 33 H 6.776524 3.411432 5.104349 4.321782 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746445 11.360290 6.573793 7.304323 38 H 6.770047 10.822187 12.672805 7.979097 8.813096 39 H 7.122440 9.755018 9.734874 5.794663 7.480989 40 H 4.926427 7.377008 7.951962 3.621732 5.633369 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994216 6.125086 43 H 7.374413 2.555528 4.510091 5.769582 5.443734 44 H 4.150500 2.316473 6.159692 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190212 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453175 6.446451 0.000000 9 N 9.195221 11.291071 7.632472 0.000000 10 C 1.321805 1.358184 5.750367 9.976993 0.000000 11 C 2.203530 1.322417 5.676951 11.357519 2.087278 12 C 2.435020 3.603345 3.376479 10.049090 3.473956 13 C 3.297842 4.422842 2.970392 10.011488 4.295834 14 C 4.612206 5.903749 2.477550 10.051254 5.733747 15 C 5.743678 6.945896 3.172144 10.364898 6.792778 16 C 4.718322 6.437766 1.305080 8.894081 5.991819 17 C 6.039420 8.044839 2.306741 7.760517 7.355083 18 C 5.253649 7.379263 1.378673 6.862441 6.561264 19 C 8.261981 10.414801 6.486624 1.163221 9.128237 20 C 5.644383 7.883943 2.462906 5.393101 6.870774 21 C 6.556401 8.807966 3.732662 4.832395 7.737517 22 C 7.281648 9.533438 4.877857 3.510316 8.356341 23 C 7.207991 9.424050 5.089847 2.592209 8.192322 24 C 6.386272 8.563636 4.252127 3.510803 7.374410 25 C 5.553199 7.756062 2.871233 4.833460 6.673641 26 C 4.022933 4.382452 4.426895 11.345026 4.658954 27 C 4.396831 4.502878 5.181691 11.508518 4.787238 28 C 5.482391 5.080284 6.531171 12.821390 5.634362 29 C 6.175014 5.529947 7.207921 13.914759 6.305127 30 C 5.915494 5.427850 6.690447 13.789894 6.207698 31 C 4.908429 4.873102 5.365947 12.571721 5.433822 32 H 2.101074 2.151185 6.371530 9.685106 1.081949 33 H 3.232397 2.149346 6.170083 12.300236 3.147146 34 H 3.263000 5.058677 1.906683 8.163000 4.411190 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932963 3.350806 7.717450 8.208698 37 H 6.923230 9.125727 4.073562 5.635904 8.126718 38 H 8.111460 10.342215 5.835935 3.493278 9.153619 39 H 6.646591 8.714961 4.891962 3.494491 7.516738 40 H 5.143622 7.243642 2.525540 5.647320 6.242456 41 H 4.188407 4.577621 4.923457 10.698696 4.595728 42 H 7.122859 6.256762 8.280927 14.915694 7.130733 43 H 6.712460 6.093348 7.452642 14.704488 6.974840 44 H 3.262905 3.954964 4.085783 10.978681 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985960 2.990061 9.638142 6.684030 47 H 6.642925 7.932711 3.470416 10.546504 7.753033 48 H 6.086532 6.954895 4.179173 11.326851 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915579 4.672506 18 C 6.681403 4.387817 4.270030 3.670743 4.346645 19 C 10.395039 8.971957 8.927802 8.919857 9.263324 20 C 7.400802 5.369040 5.282672 4.933504 5.478243 21 C 8.387332 6.411909 6.528206 6.146267 6.769018 22 C 9.269578 7.492008 7.594772 7.344562 7.885159 23 C 9.276130 7.683367 7.628820 7.543307 7.934231 24 C 8.393976 6.839698 6.597741 6.599001 6.872918 25 C 7.415417 5.641231 5.342553 5.237038 5.562481 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752903 3.588085 2.534632 3.622768 3.664271 28 C 4.416899 4.729875 3.809715 4.770088 4.655185 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637874 7.643569 33 H 1.081054 2.858609 3.601944 4.874274 5.925682 34 H 4.415404 2.666160 1.923664 2.470062 3.065412 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131700 5.747475 5.876953 4.951735 5.671632 37 H 8.626054 6.564978 6.820594 6.312870 7.046728 38 H 10.104605 8.352746 8.556313 8.275256 8.863516 39 H 8.646997 7.296861 6.938862 7.074686 7.214793 40 H 6.870155 5.155242 4.626967 4.613652 4.791242 41 H 4.048378 3.828854 2.726278 3.862662 3.817578 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081097 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091925 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028506 2.502836 3.717684 1.403242 22 C 5.979254 4.406269 3.774370 2.452344 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944592 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491486 7.769957 32 H 6.778159 7.957523 7.075147 8.929990 7.175065 33 H 5.731464 7.623079 7.225662 11.307635 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828994 2.741412 2.729874 4.583036 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675959 3.408625 40 H 3.784554 4.035309 2.687867 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787641 8.671975 13.627038 9.876250 44 H 3.379661 5.139466 5.008726 9.885164 6.130625 45 H 2.556774 3.927360 3.540327 8.132681 4.485840 46 H 2.766980 4.796047 4.187497 8.573704 5.083854 47 H 2.690402 4.482079 4.395360 9.435927 5.582073 48 H 3.436364 5.706834 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030880 7.922158 6.712046 27 C 8.697868 9.605004 9.358670 8.136349 7.052404 28 C 10.081115 10.988210 10.717048 9.472532 8.413231 29 C 10.846587 11.853362 11.708250 10.518029 9.377291 30 C 10.332272 11.439214 11.457122 10.361455 9.131466 31 C 8.978951 10.109906 10.189646 9.146672 7.884837 32 H 7.950986 8.403058 8.135542 7.371985 6.861328 33 H 9.105895 10.073204 10.138299 9.240130 8.181453 34 H 5.102805 5.998488 5.846029 4.729617 3.535354 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932184 4.252800 5.275718 5.289041 4.291998 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039764 8.662339 7.388252 6.405635 42 H 11.923644 12.919310 12.745115 11.534182 10.415445 43 H 11.065154 12.224293 12.324939 11.274813 10.012106 44 H 7.095101 8.253842 8.567160 7.791020 6.554655 45 H 5.426175 6.526759 6.825632 6.107261 4.917476 46 H 6.440607 7.428212 7.307454 6.150564 4.919981 47 H 6.779514 7.936334 8.091867 7.127197 5.814821 48 H 7.831911 8.934951 8.934949 7.822158 6.539945 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626960 5.615413 6.434896 7.196436 7.206171 33 H 3.175276 3.709771 4.123668 4.110916 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220820 37 H 8.340636 9.143673 10.514306 11.166366 10.527558 38 H 10.055495 10.629000 12.014577 12.850470 12.390212 39 H 8.144266 8.173414 9.454858 10.592522 10.577957 40 H 5.893168 6.116863 7.454676 8.467404 8.313504 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470691 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042236 4.992269 0.000000 35 H 2.835494 7.123683 4.774895 3.474305 0.000000 36 H 7.861099 8.762349 8.544072 5.215457 5.207899 37 H 9.150494 8.406348 9.278397 5.631148 6.818186 38 H 11.044661 9.158196 10.911165 7.021970 8.942640 39 H 9.440856 7.425875 9.519187 5.018956 8.084042 40 H 7.126627 6.496808 7.598625 2.751838 5.630520 41 H 3.369662 5.280047 4.272459 3.172681 4.523886 42 H 3.390750 7.977492 4.877991 6.933499 6.066760 43 H 2.136516 7.994200 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673256 3.645018 2.556159 45 H 4.109557 4.603398 3.784961 2.558643 3.023081 46 H 4.246823 7.427317 6.271341 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302972 4.960223 4.307014 0.000000 40 H 4.764224 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803778 10.085485 7.323715 5.425336 42 H 11.096164 12.249411 13.921803 11.567053 9.485212 43 H 9.734936 11.177492 13.144210 11.543318 9.235534 44 H 6.030346 7.107067 9.061097 8.306166 6.113442 45 H 4.832719 5.528824 7.345023 6.678454 4.606732 46 H 5.806964 6.876207 8.453112 6.377268 4.041468 47 H 5.372190 6.965002 8.865017 7.545878 5.158530 48 H 6.702985 8.111894 9.923972 8.087148 5.702620 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390403 6.054175 4.766646 4.410674 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608393807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000031 0.000008 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3511 3364. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000102 0.000000739 0.000000380 2 9 0.000000330 0.000001122 0.000000680 3 9 -0.000000480 0.000000300 -0.000000123 4 8 -0.000000159 -0.000000067 -0.000000031 5 7 0.000000735 -0.000000380 0.000000516 6 7 0.000000590 -0.000000487 0.000000043 7 7 0.000001331 -0.000000541 0.000000460 8 7 -0.000000097 0.000000063 -0.000000107 9 7 -0.000000412 -0.000002077 -0.000001178 10 6 0.000000986 -0.000000707 0.000000122 11 6 0.000000865 -0.000000203 0.000000474 12 6 0.000000569 0.000000329 0.000000379 13 6 -0.000000037 0.000000218 0.000000210 14 6 -0.000000157 0.000000685 0.000000169 15 6 -0.000000722 0.000000852 -0.000000017 16 6 -0.000000281 0.000000472 0.000000196 17 6 -0.000000057 0.000000295 0.000000168 18 6 -0.000000159 0.000000012 -0.000000182 19 6 -0.000000297 -0.000001760 -0.000000906 20 6 -0.000000178 -0.000000475 -0.000000389 21 6 -0.000000048 -0.000000655 -0.000000209 22 6 -0.000000243 -0.000000990 -0.000000475 23 6 -0.000000212 -0.000001352 -0.000000780 24 6 -0.000000426 -0.000001138 -0.000000825 25 6 -0.000000417 -0.000000687 -0.000000618 26 6 -0.000000044 0.000000536 0.000000193 27 6 -0.000000243 0.000000308 0.000000049 28 6 -0.000000277 0.000000551 -0.000000030 29 6 -0.000000142 0.000000879 0.000000352 30 6 0.000000049 0.000001090 0.000000601 31 6 0.000000116 0.000000928 0.000000401 32 1 0.000001045 -0.000001179 0.000000075 33 1 0.000000918 0.000000218 0.000000558 34 1 -0.000000157 -0.000000112 -0.000000233 35 1 -0.000000023 0.000000959 0.000000416 36 1 -0.000000005 0.000000332 0.000000130 37 1 0.000000156 -0.000000483 -0.000000112 38 1 0.000000025 -0.000001184 -0.000000488 39 1 -0.000000604 -0.000001337 -0.000000983 40 1 -0.000000502 -0.000000609 -0.000000550 41 1 -0.000000354 0.000000018 -0.000000169 42 1 -0.000000180 0.000001033 0.000000359 43 1 0.000000203 0.000001396 0.000000732 44 1 0.000000666 0.000000465 0.000000646 45 1 0.000000557 0.000000036 0.000000288 46 1 -0.000000810 0.000000537 -0.000000218 47 1 -0.000000805 0.000001063 0.000000004 48 1 -0.000000717 0.000000987 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000048 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= 5.96D-11 DEPred=-2.00D-11 R=-2.98D+00 Trust test=-2.98D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.80701150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 -0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11654 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.333271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979602 6.699427 2 9 0 -1.992928 10.817318 2.789999 3 9 0 2.391715 9.344657 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110819 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938239 7 7 0 2.680522 12.652094 4.565139 8 7 0 -0.489388 7.380089 6.492350 9 7 0 3.766345 4.199567 11.972100 10 6 0 3.039771 11.828148 5.583332 11 6 0 1.458941 12.232363 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352565 8.344649 4.379815 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681613 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110614 6.362681 10.063655 22 6 0 0.820001 5.786790 10.912806 23 6 0 2.016301 5.273475 10.389818 24 6 0 2.265878 5.345493 9.012168 25 6 0 1.325437 5.920792 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284521 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885202 6.083319 33 1 0 0.800425 12.633032 3.523716 34 1 0 0.898001 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144135 36 1 0 -2.733853 7.070063 8.960987 37 1 0 -1.020708 6.776021 10.485694 38 1 0 0.630801 5.739471 11.979768 39 1 0 3.190811 4.948469 8.607671 40 1 0 1.513920 5.969653 7.105315 41 1 0 1.961096 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941788 11.087790 4.836459 45 1 0 -0.251484 10.115238 6.146727 46 1 0 -0.490354 6.497012 3.635662 47 1 0 -2.265421 6.519786 3.637637 48 1 0 -1.371626 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883779 5.610027 2.852690 0.000000 6 N 5.939288 5.185771 6.194631 3.086518 1.350509 7 N 7.633139 5.325285 5.678062 4.516448 2.192197 8 N 2.556046 5.270918 7.405865 2.760245 4.385318 9 N 9.349190 12.699402 13.140761 9.010798 10.179474 10 C 7.219427 5.844018 6.182429 4.074442 2.083233 11 C 6.595990 4.017816 5.281635 3.827845 1.345665 12 C 4.088696 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268815 17 C 1.714619 6.346603 9.525982 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241449 7.976192 9.179784 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734584 10.828702 6.071181 7.054586 22 C 6.073791 9.959858 11.624015 6.958094 7.965366 23 C 6.764640 10.225720 11.203590 6.762862 8.012616 24 C 6.297183 9.316313 9.898061 5.606435 7.152798 25 C 4.981853 7.997007 8.961781 4.468579 6.129241 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800009 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682273 32 H 8.007337 6.918985 6.822183 4.796761 3.125431 33 H 6.776553 3.411449 5.104296 4.321748 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250544 35 H 2.845900 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605828 6.040634 6.851351 37 H 4.423415 8.746485 11.360319 6.573827 7.304395 38 H 6.770045 10.822215 12.672826 7.979121 8.813145 39 H 7.122444 9.754991 9.734836 5.794626 7.480904 40 H 4.926434 7.376977 7.951921 3.621679 5.633271 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443745 44 H 4.150524 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846188 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471225 2.630916 5.190208 47 H 3.463483 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446434 0.000000 9 N 9.195193 11.291027 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976949 0.000000 11 C 2.203530 1.322417 5.676939 11.357490 2.087278 12 C 2.435018 3.603345 3.376480 10.049089 3.473956 13 C 3.297850 4.422835 2.970391 10.011487 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945888 3.172147 10.364905 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253637 7.379255 1.378673 6.862442 6.561249 19 C 8.261955 10.414761 6.486625 1.163221 9.128196 20 C 5.644366 7.883925 2.462906 5.393103 6.870752 21 C 6.556427 8.807998 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207967 9.424017 5.089848 2.592209 8.192285 24 C 6.386205 8.563552 4.252124 3.510804 7.374323 25 C 5.553129 7.755981 2.871228 4.833460 6.673557 26 C 4.022952 4.382452 4.426895 11.345024 4.658968 27 C 4.396858 4.502871 5.181689 11.508514 4.787256 28 C 5.482421 5.080283 6.531169 12.821385 5.634387 29 C 6.175041 5.529956 7.207921 13.914755 6.305154 30 C 5.915516 5.427865 6.690447 13.789892 6.207722 31 C 4.908447 4.873115 5.365948 12.571720 5.433841 32 H 2.101074 2.151185 6.371508 9.685050 1.081949 33 H 3.232396 2.149346 6.170075 12.300212 3.147146 34 H 3.262997 5.058652 1.906681 8.162999 4.411175 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932973 3.350807 7.717456 8.208694 37 H 6.923292 9.125804 4.073572 5.635902 8.126785 38 H 8.111502 10.342265 5.835941 3.493278 9.153662 39 H 6.646490 8.714832 4.891955 3.494492 7.516610 40 H 5.143508 7.243512 2.525530 5.647320 6.242325 41 H 4.188433 4.577603 4.923453 10.698691 4.595741 42 H 7.122888 6.256773 8.280926 14.915690 7.130762 43 H 6.712480 6.093370 7.452643 14.704487 6.974866 44 H 3.262901 3.954970 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086544 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395014 8.971957 8.927801 8.919858 9.263330 20 C 7.400794 5.369046 5.282674 4.933505 5.478244 21 C 8.387370 6.411947 6.528227 6.146274 6.769012 22 C 9.269605 7.492039 7.594789 7.344567 7.885156 23 C 9.276109 7.683369 7.628820 7.543309 7.934236 24 C 8.393909 6.839670 6.597723 6.598998 6.872930 25 C 7.415351 5.641199 5.342532 5.237033 5.562494 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675739 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925666 34 H 4.415381 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626134 6.565045 6.820631 6.312883 7.046717 38 H 10.104659 8.352793 8.556339 8.275264 8.863509 39 H 8.646892 7.296811 6.938829 7.074679 7.214810 40 H 6.870044 5.155178 4.626923 4.613642 4.791265 41 H 4.048350 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012788 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519080 7.365224 28 C 6.126773 8.529385 7.903097 11.853121 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730614 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778148 7.957510 7.075126 8.929937 7.175034 33 H 5.731468 7.623102 7.225668 11.307614 8.093143 34 H 2.422941 4.172674 3.157569 7.099720 3.771668 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741402 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187484 5.883559 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787648 8.671979 13.627038 9.876253 44 H 3.379673 5.139489 5.008742 9.885169 6.130637 45 H 2.556775 3.927373 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573712 5.083855 47 H 2.690400 4.482068 4.395357 9.435933 5.582072 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922140 6.712025 27 C 8.697885 9.605017 9.358667 8.136328 7.052381 28 C 10.081131 10.988223 10.717045 9.472511 8.413210 29 C 10.846605 11.853376 11.708248 10.518010 9.377271 30 C 10.332292 11.439230 11.457122 10.361437 9.131448 31 C 8.978971 10.109923 10.189647 9.146656 7.884819 32 H 7.951003 8.403065 8.135495 7.371886 6.861234 33 H 9.105938 10.073236 10.138284 9.240070 8.181394 34 H 5.102822 5.998502 5.846028 4.729599 3.535330 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662334 7.388228 6.405610 42 H 11.923661 12.919324 12.745112 11.534162 10.415426 43 H 11.065174 12.224310 12.324940 11.274797 10.012089 44 H 7.095145 8.253878 8.567167 7.790998 6.554631 45 H 5.426218 6.526795 6.825638 6.107236 4.917447 46 H 6.440600 7.428208 7.307460 6.150580 4.919998 47 H 6.779497 7.936322 8.091871 7.127217 5.814843 48 H 7.831908 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626979 5.615439 6.434931 7.196472 7.206202 33 H 3.175249 3.709726 4.123622 4.110884 3.623960 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340672 9.143705 10.514338 11.166399 10.527594 38 H 10.055521 10.629023 12.014600 12.850494 12.390238 39 H 8.144233 8.173377 9.454821 10.592488 10.577925 40 H 5.893128 6.116819 7.454635 8.467367 8.313469 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731826 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992243 0.000000 35 H 2.835496 7.123683 4.774903 3.474304 0.000000 36 H 7.861104 8.762336 8.544101 5.215459 5.207898 37 H 9.150531 8.406409 9.278483 5.631178 6.818201 38 H 11.044688 9.158233 10.911223 7.021991 8.942649 39 H 9.440826 7.425730 9.519089 5.018924 8.084032 40 H 7.126592 6.496668 7.598523 2.751785 5.630509 41 H 3.369662 5.280071 4.272408 3.172680 4.523885 42 H 3.390750 7.977532 4.877959 6.933499 6.066762 43 H 2.136516 7.994231 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271315 2.645511 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749818 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312155 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803807 10.085507 7.323675 5.425288 42 H 11.096166 12.249444 13.921827 11.567018 9.485175 43 H 9.734942 11.177530 13.144237 11.543288 9.235501 44 H 6.030369 7.107140 9.061149 8.306123 6.113390 45 H 4.832733 5.528898 7.345075 6.678408 4.606670 46 H 5.806957 6.876195 8.453104 6.377291 4.041499 47 H 5.372177 6.964973 8.864996 7.545909 5.158571 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610864828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000033 -0.000008 0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2224 1098. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000120 0.000000782 0.000000296 2 9 0.000000316 0.000001117 0.000000684 3 9 -0.000000476 0.000000319 -0.000000151 4 8 -0.000000167 -0.000000040 -0.000000196 5 7 0.000000804 0.000000059 0.000000211 6 7 0.000000888 -0.000000684 0.000000230 7 7 0.000000861 -0.000000462 0.000000228 8 7 -0.000000346 0.000000085 -0.000000042 9 7 -0.000000420 -0.000002071 -0.000001171 10 6 0.000000948 -0.000000993 0.000000334 11 6 0.000000925 -0.000000128 0.000000476 12 6 0.000000499 0.000000055 0.000000375 13 6 0.000000103 0.000000457 0.000000113 14 6 -0.000000239 0.000000643 0.000000211 15 6 -0.000000616 0.000000807 -0.000000002 16 6 0.000000055 0.000000447 0.000000105 17 6 0.000000030 0.000000310 0.000000087 18 6 -0.000000078 -0.000000073 -0.000000051 19 6 -0.000000351 -0.000001745 -0.000000999 20 6 -0.000000206 -0.000000464 -0.000000256 21 6 0.000000000 -0.000000612 -0.000000381 22 6 0.000000056 -0.000001088 -0.000000563 23 6 -0.000000416 -0.000001244 -0.000000757 24 6 -0.000000508 -0.000001153 -0.000000761 25 6 -0.000000382 -0.000000793 -0.000000505 26 6 -0.000000019 0.000000516 0.000000251 27 6 -0.000000233 0.000000347 -0.000000009 28 6 -0.000000292 0.000000473 0.000000169 29 6 -0.000000136 0.000000917 0.000000292 30 6 0.000000079 0.000001107 0.000000480 31 6 0.000000119 0.000000901 0.000000550 32 1 0.000001099 -0.000001150 0.000000083 33 1 0.000000981 0.000000159 0.000000676 34 1 -0.000000191 -0.000000176 -0.000000092 35 1 -0.000000057 0.000000961 0.000000401 36 1 0.000000067 0.000000292 0.000000202 37 1 0.000000133 -0.000000401 -0.000000114 38 1 0.000000055 -0.000001158 -0.000000508 39 1 -0.000000645 -0.000001363 -0.000000950 40 1 -0.000000552 -0.000000614 -0.000000598 41 1 -0.000000357 0.000000040 -0.000000210 42 1 -0.000000179 0.000001028 0.000000361 43 1 0.000000180 0.000001401 0.000000741 44 1 0.000000662 0.000000483 0.000000540 45 1 0.000000547 0.000000083 0.000000378 46 1 -0.000000853 0.000000550 -0.000000238 47 1 -0.000000844 0.000001053 0.000000014 48 1 -0.000000723 0.000001017 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000618 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 0.000000041 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= -4.14D-11 DEPred=-2.33D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.82915221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.285395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214839 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680492 12.652123 4.565142 8 7 0 -0.489386 7.380081 6.492348 9 7 0 3.766335 4.199552 11.972102 10 6 0 3.039763 11.828164 5.583317 11 6 0 1.458912 12.232384 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352559 8.344642 4.379811 15 6 0 -1.369925 7.119545 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110595 6.362721 10.063660 22 6 0 0.820018 5.786827 10.912812 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265855 5.345443 9.012163 25 6 0 1.325416 5.920746 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885220 6.083293 33 1 0 0.800382 12.633060 3.523744 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979660 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020671 6.776098 10.485701 38 1 0 0.630834 5.739541 11.979778 39 1 0 3.190771 4.948384 8.607663 40 1 0 1.513884 5.969575 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087778 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490342 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637630 48 1 0 -1.371611 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883772 5.610024 2.852696 0.000000 6 N 5.939292 5.185763 6.194607 3.086513 1.350509 7 N 7.633130 5.325270 5.678068 4.516465 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385324 9 N 9.349188 12.699402 13.140767 9.010800 10.179488 10 C 7.219428 5.844006 6.182410 4.074447 2.083232 11 C 6.595977 4.017804 5.281652 3.827865 1.345665 12 C 4.088686 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976861 5.927833 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582904 12.241454 7.976194 9.179797 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699233 8.734567 10.828692 6.071168 7.054560 22 C 6.073791 9.959844 11.624008 6.958084 7.965347 23 C 6.764638 10.225718 11.203594 6.762863 8.012627 24 C 6.297181 9.316323 9.898078 5.606451 7.152838 25 C 4.981850 7.997018 8.961798 4.468598 6.129282 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918972 6.822153 4.796763 3.125431 33 H 6.776531 3.411436 5.104337 4.321774 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423417 8.746456 11.360298 6.573803 7.304343 38 H 6.770046 10.822194 12.672811 7.979104 8.813110 39 H 7.122441 9.755011 9.734865 5.794653 7.480967 40 H 4.926429 7.377000 7.951952 3.621718 5.633343 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125089 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150506 2.316473 6.159691 3.361969 2.072169 45 H 3.497456 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651659 5.471231 2.630914 5.190211 47 H 3.463492 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195214 11.291061 7.632472 0.000000 10 C 1.321805 1.358184 5.750363 9.976983 0.000000 11 C 2.203530 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039419 8.044842 2.306741 7.760518 7.355083 18 C 5.253647 7.379262 1.378673 6.862441 6.561261 19 C 8.261975 10.414792 6.486625 1.163221 9.128228 20 C 5.644379 7.883939 2.462906 5.393102 6.870769 21 C 6.556409 8.807976 3.732663 4.832395 7.737525 22 C 7.281654 9.533444 4.877859 3.510316 8.356347 23 C 7.207985 9.424043 5.089847 2.592209 8.192313 24 C 6.386255 8.563615 4.252127 3.510803 7.374388 25 C 5.553181 7.756041 2.871232 4.833460 6.673619 26 C 4.022938 4.382451 4.426895 11.345026 4.658957 27 C 4.396838 4.502876 5.181691 11.508517 4.787242 28 C 5.482398 5.080284 6.531170 12.821389 5.634368 29 C 6.175020 5.529949 7.207921 13.914759 6.305134 30 C 5.915499 5.427853 6.690447 13.789894 6.207704 31 C 4.908433 4.873105 5.365947 12.571722 5.433826 32 H 2.101074 2.151185 6.371525 9.685093 1.081949 33 H 3.232397 2.149346 6.170081 12.300231 3.147146 34 H 3.262999 5.058671 1.906683 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932966 3.350806 7.717452 8.208699 37 H 6.923248 9.125749 4.073565 5.635903 8.126737 38 H 8.111472 10.342230 5.835937 3.493278 9.153632 39 H 6.646564 8.714927 4.891960 3.494491 7.516704 40 H 5.143591 7.243608 2.525537 5.647320 6.242421 41 H 4.188413 4.577617 4.923456 10.698695 4.595731 42 H 7.122866 6.256765 8.280926 14.915694 7.130740 43 H 6.712465 6.093353 7.452642 14.704488 6.974846 44 H 3.262904 3.954965 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985956 2.990063 9.638144 6.684029 47 H 6.642926 7.932710 3.470416 10.546506 7.753033 48 H 6.086535 6.954894 4.179174 11.326853 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789574 4.817664 3.915578 4.672504 18 C 6.681403 4.387820 4.270031 3.670743 4.346644 19 C 10.395034 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282673 4.933504 5.478243 21 C 8.387343 6.411919 6.528212 6.146268 6.769016 22 C 9.269586 7.492016 7.594776 7.344563 7.885158 23 C 9.276125 7.683368 7.628821 7.543308 7.934232 24 C 8.393959 6.839691 6.597736 6.599000 6.872922 25 C 7.415400 5.641222 5.342548 5.237037 5.562485 26 C 3.319385 2.518484 1.525002 2.538029 2.997901 27 C 3.752899 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601940 4.874273 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131705 5.747480 5.876955 4.951734 5.671630 37 H 8.626076 6.564996 6.820604 6.312873 7.046725 38 H 10.104620 8.352759 8.556320 8.275258 8.863514 39 H 8.646969 7.296848 6.938853 7.074684 7.214798 40 H 6.870126 5.155225 4.626955 4.613649 4.791248 41 H 4.048372 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778157 7.957521 7.075143 8.929978 7.175058 33 H 5.731465 7.623085 7.225664 11.307630 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675959 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139472 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540330 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573706 5.083854 47 H 2.690402 4.482075 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036267 9.077175 9.030880 7.922153 6.712040 27 C 8.697873 9.605008 9.358670 8.136344 7.052398 28 C 10.081119 10.988214 10.717048 9.472527 8.413226 29 C 10.846592 11.853366 11.708250 10.518025 9.377286 30 C 10.332278 11.439218 11.457123 10.361450 9.131462 31 C 8.978956 10.109910 10.189647 9.146668 7.884832 32 H 7.950993 8.403062 8.135531 7.371960 6.861304 33 H 9.105906 10.073213 10.138296 9.240115 8.181438 34 H 5.102810 5.998492 5.846029 4.729612 3.535348 35 H 6.804427 8.074363 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388246 6.405629 42 H 11.923649 12.919314 12.745114 11.534177 10.415440 43 H 11.065159 12.224298 12.324940 11.274809 10.012101 44 H 7.095113 8.253851 8.567162 7.791014 6.554648 45 H 5.426187 6.526769 6.825634 6.107254 4.917468 46 H 6.440605 7.428211 7.307456 6.150568 4.919986 47 H 6.779509 7.936331 8.091868 7.127203 5.814827 48 H 7.831910 8.934951 8.934950 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175270 3.709761 4.123658 4.110909 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340645 9.143682 10.514315 11.166375 10.527567 38 H 10.055502 10.629006 12.014584 12.850476 12.390219 39 H 8.144258 8.173404 9.454848 10.592513 10.577949 40 H 5.893158 6.116851 7.454665 8.467395 8.313495 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653386 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042233 4.992263 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861101 8.762348 8.544080 5.215458 5.207899 37 H 9.150504 8.406367 9.278420 5.631156 6.818190 38 H 11.044668 9.158208 10.911181 7.021976 8.942643 39 H 9.440848 7.425837 9.519162 5.018948 8.084039 40 H 7.126618 6.496771 7.598598 2.751823 5.630517 41 H 3.369662 5.280053 4.272448 3.172681 4.523885 42 H 3.390750 7.977501 4.877984 6.933499 6.066761 43 H 2.136516 7.994208 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427317 6.271335 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749833 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803786 10.085492 7.323705 5.425323 42 H 11.096165 12.249420 13.921809 11.567044 9.485202 43 H 9.734938 11.177502 13.144217 11.543310 9.235525 44 H 6.030352 7.107086 9.061111 8.306155 6.113428 45 H 4.832723 5.528844 7.345037 6.678441 4.606715 46 H 5.806962 6.876203 8.453110 6.377274 4.041476 47 H 5.372186 6.964994 8.865011 7.545887 5.158541 48 H 6.702983 8.111892 9.923971 8.087152 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608797245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000024 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000100 0.000000731 0.000000383 2 9 0.000000311 0.000001128 0.000000689 3 9 -0.000000491 0.000000308 -0.000000118 4 8 -0.000000142 -0.000000073 -0.000000057 5 7 0.000000631 -0.000000375 0.000000445 6 7 0.000000695 -0.000000517 0.000000119 7 7 0.000001287 -0.000000610 0.000000520 8 7 -0.000000093 0.000000066 -0.000000134 9 7 -0.000000409 -0.000002075 -0.000001175 10 6 0.000001007 -0.000000642 0.000000062 11 6 0.000000967 -0.000000122 0.000000474 12 6 0.000000513 0.000000276 0.000000380 13 6 -0.000000028 0.000000225 0.000000199 14 6 -0.000000166 0.000000700 0.000000180 15 6 -0.000000708 0.000000844 -0.000000011 16 6 -0.000000258 0.000000483 0.000000139 17 6 -0.000000081 0.000000297 0.000000163 18 6 -0.000000188 -0.000000002 -0.000000108 19 6 -0.000000335 -0.000001744 -0.000000944 20 6 -0.000000168 -0.000000487 -0.000000346 21 6 -0.000000057 -0.000000645 -0.000000250 22 6 -0.000000201 -0.000001011 -0.000000479 23 6 -0.000000218 -0.000001350 -0.000000758 24 6 -0.000000418 -0.000001147 -0.000000810 25 6 -0.000000425 -0.000000689 -0.000000609 26 6 -0.000000042 0.000000538 0.000000201 27 6 -0.000000234 0.000000315 0.000000024 28 6 -0.000000277 0.000000541 -0.000000003 29 6 -0.000000136 0.000000879 0.000000353 30 6 0.000000066 0.000001092 0.000000563 31 6 0.000000121 0.000000921 0.000000423 32 1 0.000001012 -0.000001187 0.000000060 33 1 0.000000902 0.000000206 0.000000562 34 1 -0.000000162 -0.000000119 -0.000000216 35 1 -0.000000028 0.000000958 0.000000415 36 1 0.000000022 0.000000332 0.000000123 37 1 0.000000166 -0.000000468 -0.000000112 38 1 0.000000035 -0.000001177 -0.000000488 39 1 -0.000000610 -0.000001346 -0.000000977 40 1 -0.000000510 -0.000000613 -0.000000563 41 1 -0.000000350 0.000000020 -0.000000173 42 1 -0.000000181 0.000001031 0.000000363 43 1 0.000000197 0.000001398 0.000000736 44 1 0.000000666 0.000000474 0.000000625 45 1 0.000000558 0.000000037 0.000000317 46 1 -0.000000813 0.000000536 -0.000000220 47 1 -0.000000809 0.000001065 0.000000007 48 1 -0.000000717 0.000000994 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000037 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= 1.14D-11 DEPred=-1.29D-11 R=-8.84D-01 Trust test=-8.84D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.36985371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 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2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 -0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 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0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000025 0.000004 NO Predicted change in Energy=-1.088054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938237 7 7 0 2.680519 12.652096 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766344 4.199566 11.972100 10 6 0 3.039771 11.828149 5.583330 11 6 0 1.458938 12.232365 4.281675 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110613 6.362684 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273474 10.389818 24 6 0 2.265876 5.345489 9.012168 25 6 0 1.325435 5.920789 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885204 6.083316 33 1 0 0.800422 12.633035 3.523718 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979669 4.144134 36 1 0 -2.733853 7.070063 8.960986 37 1 0 -1.020706 6.776026 10.485694 38 1 0 0.630804 5.739476 11.979769 39 1 0 3.190808 4.948463 8.607671 40 1 0 1.513917 5.969647 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490354 6.497012 3.635662 47 1 0 -2.265420 6.519785 3.637636 48 1 0 -1.371625 7.427558 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883778 5.610027 2.852690 0.000000 6 N 5.939289 5.185770 6.194629 3.086518 1.350509 7 N 7.633139 5.325283 5.678062 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349189 12.699402 13.140762 9.010798 10.179476 10 C 7.219428 5.844016 6.182427 4.074443 2.083233 11 C 6.595990 4.017814 5.281636 3.827847 1.345665 12 C 4.088695 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976192 9.179786 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316314 9.898063 5.606436 7.152801 25 C 4.981852 7.997008 8.961783 4.468580 6.129244 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800010 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918983 6.822180 4.796761 3.125431 33 H 6.776551 3.411448 5.104300 4.321750 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851351 37 H 4.423415 8.746483 11.360317 6.573825 7.304391 38 H 6.770045 10.822214 12.672825 7.979120 8.813143 39 H 7.122443 9.754992 9.734838 5.794628 7.480909 40 H 4.926433 7.376978 7.951923 3.621681 5.633276 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125094 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463484 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195195 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976953 0.000000 11 C 2.203530 1.322417 5.676940 11.357492 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422836 2.970391 10.011487 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253638 7.379256 1.378673 6.862442 6.561251 19 C 8.261957 10.414764 6.486625 1.163221 9.128199 20 C 5.644368 7.883927 2.462906 5.393102 6.870754 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533457 4.877861 3.510317 8.356356 23 C 7.207969 9.424019 5.089848 2.592209 8.192288 24 C 6.386208 8.563557 4.252124 3.510804 7.374329 25 C 5.553133 7.755986 2.871228 4.833460 6.673562 26 C 4.022951 4.382451 4.426895 11.345024 4.658967 27 C 4.396856 4.502871 5.181689 11.508514 4.787254 28 C 5.482418 5.080283 6.531169 12.821385 5.634385 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915514 5.427864 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571720 5.433839 32 H 2.101074 2.151185 6.371509 9.685054 1.081949 33 H 3.232396 2.149346 6.170075 12.300214 3.147146 34 H 3.262997 5.058654 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350806 7.717456 8.208696 37 H 6.923290 9.125801 4.073572 5.635902 8.126782 38 H 8.111500 10.342263 5.835941 3.493278 9.153660 39 H 6.646496 8.714839 4.891956 3.494492 7.516617 40 H 5.143514 7.243519 2.525530 5.647320 6.242332 41 H 4.188431 4.577604 4.923454 10.698691 4.595740 42 H 7.122885 6.256772 8.280926 14.915691 7.130760 43 H 6.712479 6.093368 7.452643 14.704487 6.974864 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223506 3.752844 46 H 5.648034 6.985945 2.990065 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395015 8.971957 8.927801 8.919858 9.263330 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387368 6.411945 6.528226 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276111 7.683369 7.628820 7.543309 7.934236 24 C 8.393913 6.839671 6.597723 6.598998 6.872930 25 C 7.415355 5.641201 5.342533 5.237034 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415382 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747489 5.876958 4.951734 5.671625 37 H 8.626130 6.565041 6.820629 6.312882 7.046718 38 H 10.104656 8.352790 8.556338 8.275264 8.863509 39 H 8.646898 7.296813 6.938831 7.074679 7.214810 40 H 6.870051 5.155181 4.626926 4.613643 4.791264 41 H 4.048352 3.828855 2.726278 3.862661 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452392 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075128 8.929941 7.175037 33 H 5.731467 7.623101 7.225668 11.307615 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885168 6.130636 45 H 2.556775 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187497 8.573711 5.083856 47 H 2.690400 4.482068 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922141 6.712026 27 C 8.697884 9.605017 9.358668 8.136329 7.052383 28 C 10.081130 10.988222 10.717046 9.472512 8.413211 29 C 10.846604 11.853375 11.708248 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361438 9.131449 31 C 8.978970 10.109922 10.189647 9.146657 7.884820 32 H 7.951004 8.403066 8.135499 7.371892 6.861240 33 H 9.105935 10.073234 10.138285 9.240074 8.181398 34 H 5.102821 5.998501 5.846028 4.729600 3.535331 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388230 6.405612 42 H 11.923660 12.919323 12.745112 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095142 8.253876 8.567166 7.790999 6.554632 45 H 5.426216 6.526793 6.825637 6.107237 4.917448 46 H 6.440601 7.428208 7.307460 6.150579 4.919997 47 H 6.779498 7.936323 8.091871 7.127216 5.814842 48 H 7.831909 8.934950 8.934954 7.822168 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615437 6.434928 7.196469 7.206199 33 H 3.175250 3.709729 4.123626 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143703 10.514336 11.166397 10.527592 38 H 10.055519 10.629022 12.014599 12.850493 12.390237 39 H 8.144235 8.173379 9.454823 10.592490 10.577927 40 H 5.893130 6.116821 7.454638 8.467369 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324181 3.653382 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992244 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762339 8.544100 5.215459 5.207898 37 H 9.150529 8.406407 9.278479 5.631177 6.818200 38 H 11.044687 9.158232 10.911220 7.021990 8.942649 39 H 9.440827 7.425739 9.519095 5.018926 8.084033 40 H 7.126593 6.496676 7.598529 2.751787 5.630509 41 H 3.369662 5.280069 4.272412 3.172680 4.523885 42 H 3.390750 7.977528 4.877961 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023073 46 H 4.246819 7.427317 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887297 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323677 5.425291 42 H 11.096166 12.249442 13.921826 11.567020 9.485177 43 H 9.734942 11.177528 13.144236 11.543289 9.235503 44 H 6.030368 7.107136 9.061146 8.306125 6.113392 45 H 4.832732 5.528894 7.345073 6.678410 4.606673 46 H 5.806958 6.876195 8.453104 6.377290 4.041497 47 H 5.372178 6.964975 8.864997 7.545908 5.158569 48 H 6.702978 8.111888 9.923968 8.087162 5.702637 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610576722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000083 0.000000777 0.000000314 2 9 0.000000314 0.000001116 0.000000687 3 9 -0.000000482 0.000000320 -0.000000142 4 8 -0.000000154 -0.000000044 -0.000000175 5 7 0.000000762 0.000000036 0.000000198 6 7 0.000000907 -0.000000723 0.000000283 7 7 0.000000859 -0.000000539 0.000000306 8 7 -0.000000259 0.000000049 -0.000000007 9 7 -0.000000455 -0.000002049 -0.000001204 10 6 0.000000975 -0.000000883 0.000000240 11 6 0.000000961 -0.000000064 0.000000440 12 6 0.000000468 0.000000081 0.000000367 13 6 0.000000081 0.000000399 0.000000128 14 6 -0.000000213 0.000000653 0.000000199 15 6 -0.000000640 0.000000811 -0.000000006 16 6 -0.000000057 0.000000475 0.000000096 17 6 0.000000046 0.000000308 0.000000073 18 6 -0.000000090 -0.000000077 -0.000000016 19 6 -0.000000092 -0.000001901 -0.000000757 20 6 -0.000000204 -0.000000461 -0.000000277 21 6 -0.000000024 -0.000000593 -0.000000444 22 6 -0.000000160 -0.000000991 -0.000000484 23 6 -0.000000471 -0.000001212 -0.000000837 24 6 -0.000000471 -0.000001142 -0.000000969 25 6 -0.000000464 -0.000000745 -0.000000522 26 6 -0.000000019 0.000000524 0.000000237 27 6 -0.000000225 0.000000342 -0.000000012 28 6 -0.000000290 0.000000487 0.000000141 29 6 -0.000000130 0.000000906 0.000000307 30 6 0.000000082 0.000001105 0.000000485 31 6 0.000000109 0.000000909 0.000000533 32 1 0.000001086 -0.000001169 0.000000089 33 1 0.000000972 0.000000157 0.000000682 34 1 -0.000000195 -0.000000165 -0.000000112 35 1 -0.000000053 0.000000963 0.000000403 36 1 0.000000061 0.000000303 0.000000183 37 1 0.000000164 -0.000000408 -0.000000106 38 1 0.000000077 -0.000001159 -0.000000469 39 1 -0.000000615 -0.000001394 -0.000000944 40 1 -0.000000542 -0.000000636 -0.000000577 41 1 -0.000000359 0.000000038 -0.000000202 42 1 -0.000000180 0.000001029 0.000000362 43 1 0.000000181 0.000001400 0.000000741 44 1 0.000000667 0.000000479 0.000000555 45 1 0.000000553 0.000000072 0.000000381 46 1 -0.000000842 0.000000547 -0.000000233 47 1 -0.000000835 0.000001057 0.000000012 48 1 -0.000000721 0.000001014 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000050 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= 9.09D-12 DEPred=-1.09D-11 R=-8.36D-01 Trust test=-8.36D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.87100157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 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0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.281715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979603 6.699423 2 9 0 -1.992927 10.817309 2.790000 3 9 0 2.391730 9.344677 -0.041136 4 8 0 1.083768 8.428162 4.480961 5 7 0 1.110807 11.214840 5.090537 6 7 0 2.125985 10.941475 5.938217 7 7 0 2.680481 12.652134 4.565145 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766332 4.199546 11.972102 10 6 0 3.039759 11.828170 5.583313 11 6 0 1.458901 12.232392 4.281691 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053138 9.196321 4.182762 14 6 0 -1.352558 8.344639 4.379810 15 6 0 -1.369921 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183654 7.277686 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981153 4.681596 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110587 6.362739 10.063661 22 6 0 0.820025 5.786844 10.912814 23 6 0 2.016294 5.273463 10.389818 24 6 0 2.265845 5.345421 9.012160 25 6 0 1.325407 5.920726 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188590 9.284529 1.974892 28 6 0 1.303374 9.709079 0.659854 29 6 0 0.339655 10.492829 0.044277 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891556 10.436085 2.100027 32 1 0 3.997561 11.885228 6.083285 33 1 0 0.800367 12.633069 3.523753 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979656 4.144126 36 1 0 -2.733847 7.070070 8.960988 37 1 0 -1.020655 6.776132 10.485704 38 1 0 0.630849 5.739573 11.979782 39 1 0 3.190754 4.948347 8.607659 40 1 0 1.513868 5.969541 7.105300 41 1 0 1.961109 8.671650 2.422046 42 1 0 0.462839 10.805722 -0.986422 43 1 0 -1.565311 11.471706 0.356971 44 1 0 -0.941798 11.087774 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490337 6.497005 3.635662 47 1 0 -2.265404 6.519773 3.637627 48 1 0 -1.371605 7.427549 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447148 3.883769 5.610022 2.852699 0.000000 6 N 5.939291 5.185761 6.194598 3.086511 1.350509 7 N 7.633126 5.325266 5.678069 4.516472 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699403 13.140768 9.010801 10.179494 10 C 7.219426 5.844002 6.182403 4.074449 2.083232 11 C 6.595971 4.017800 5.281657 3.827871 1.345665 12 C 4.088682 3.015326 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597441 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346594 9.525984 4.976860 5.927830 18 C 2.543211 6.359072 8.775229 4.071883 5.348032 19 C 8.188816 11.582905 12.241456 7.976195 9.179802 20 C 3.982842 7.642764 9.471579 4.748526 6.060821 21 C 4.699233 8.734560 10.828688 6.071161 7.054548 22 C 6.073791 9.959839 11.624004 6.958079 7.965338 23 C 6.764638 10.225718 11.203595 6.762864 8.012630 24 C 6.297180 9.316328 9.898085 5.606458 7.152854 25 C 4.981849 7.997023 8.961805 4.468605 6.129299 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155649 30 C 6.931964 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918968 6.822143 4.796763 3.125431 33 H 6.776523 3.411432 5.104351 4.321783 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250556 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257537 10.605829 6.040632 6.851341 37 H 4.423418 8.746443 11.360288 6.573792 7.304319 38 H 6.770047 10.822185 12.672804 7.979096 8.813093 39 H 7.122440 9.755020 9.734876 5.794665 7.480993 40 H 4.926427 7.377010 7.951964 3.621735 5.633373 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597852 5.994216 6.125086 43 H 7.374413 2.555528 4.510091 5.769582 5.443734 44 H 4.150499 2.316473 6.159692 3.361969 2.072169 45 H 3.497453 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471233 2.630914 5.190212 47 H 3.463497 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446451 0.000000 9 N 9.195222 11.291073 7.632473 0.000000 10 C 1.321805 1.358184 5.750368 9.976995 0.000000 11 C 2.203531 1.322417 5.676951 11.357521 2.087278 12 C 2.435020 3.603345 3.376479 10.049091 3.473956 13 C 3.297842 4.422842 2.970392 10.011489 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733747 15 C 5.743677 6.945897 3.172144 10.364899 6.792778 16 C 4.718323 6.437766 1.305080 8.894081 5.991819 17 C 6.039420 8.044839 2.306741 7.760518 7.355083 18 C 5.253650 7.379263 1.378673 6.862442 6.561265 19 C 8.261983 10.414803 6.486625 1.163221 9.128239 20 C 5.644384 7.883943 2.462905 5.393102 6.870775 21 C 6.556399 8.807964 3.732661 4.832395 7.737515 22 C 7.281647 9.533437 4.877857 3.510317 8.356340 23 C 7.207992 9.424051 5.089847 2.592210 8.192323 24 C 6.386275 8.563640 4.252127 3.510804 7.374414 25 C 5.553202 7.756065 2.871233 4.833460 6.673644 26 C 4.022933 4.382452 4.426895 11.345027 4.658954 27 C 4.396831 4.502878 5.181691 11.508518 4.787237 28 C 5.482390 5.080284 6.531171 12.821390 5.634361 29 C 6.175013 5.529946 7.207922 13.914760 6.305126 30 C 5.915493 5.427849 6.690447 13.789895 6.207697 31 C 4.908429 4.873102 5.365947 12.571722 5.433822 32 H 2.101074 2.151185 6.371531 9.685108 1.081949 33 H 3.232397 2.149346 6.170083 12.300238 3.147146 34 H 3.263000 5.058678 1.906683 8.163001 4.411190 35 H 5.086797 6.131013 3.322074 10.947747 6.144430 36 H 6.909623 8.932962 3.350806 7.717451 8.208698 37 H 6.923226 9.125723 4.073561 5.635904 8.126714 38 H 8.111457 10.342212 5.835935 3.493279 9.153616 39 H 6.646596 8.714966 4.891962 3.494491 7.516744 40 H 5.143627 7.243647 2.525540 5.647321 6.242462 41 H 4.188406 4.577621 4.923457 10.698697 4.595728 42 H 7.122858 6.256761 8.280927 14.915695 7.130732 43 H 6.712460 6.093347 7.452642 14.704489 6.974839 44 H 3.262905 3.954964 4.085783 10.978682 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985960 2.990061 9.638142 6.684030 47 H 6.642925 7.932712 3.470416 10.546505 7.753033 48 H 6.086532 6.954895 4.179173 11.326851 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214617 4.789569 4.817662 3.915579 4.672506 18 C 6.681403 4.387817 4.270030 3.670743 4.346645 19 C 10.395041 8.971957 8.927802 8.919857 9.263324 20 C 7.400802 5.369039 5.282672 4.933504 5.478243 21 C 8.387330 6.411907 6.528205 6.146266 6.769018 22 C 9.269577 7.492006 7.594771 7.344561 7.885159 23 C 9.276131 7.683367 7.628820 7.543307 7.934231 24 C 8.393979 6.839700 6.597742 6.599001 6.872917 25 C 7.415420 5.641232 5.342554 5.237038 5.562481 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752904 3.588085 2.534632 3.622768 3.664271 28 C 4.416899 4.729875 3.809715 4.770088 4.655185 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637874 7.643569 33 H 1.081054 2.858609 3.601944 4.874274 5.925683 34 H 4.415405 2.666160 1.923664 2.470061 3.065412 35 H 4.905729 2.736074 2.168892 1.093359 2.154217 36 H 8.131699 5.747475 5.876953 4.951735 5.671632 37 H 8.626050 6.564975 6.820592 6.312869 7.046728 38 H 10.104603 8.352743 8.556311 8.275256 8.863516 39 H 8.647001 7.296864 6.938864 7.074686 7.214792 40 H 6.870160 5.155245 4.626969 4.613652 4.791241 41 H 4.048379 3.828854 2.726278 3.862662 3.817578 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012776 5.081097 4.701141 5.099710 5.346365 44 H 2.716852 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091925 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883060 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028507 2.502836 3.717685 1.403242 22 C 5.979254 4.406269 3.774370 2.452345 2.424900 23 C 6.327694 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290128 6.762853 27 C 4.871988 7.236015 6.550082 10.519085 7.365225 28 C 6.126773 8.529385 7.903097 11.853126 8.744972 29 C 6.579275 8.992574 8.553282 12.906815 9.546380 30 C 5.875478 8.224538 7.967911 12.730617 9.097340 31 C 4.534388 6.862916 6.616150 11.491487 7.769957 32 H 6.778160 7.957523 7.075148 8.929992 7.175066 33 H 5.731464 7.623078 7.225662 11.307636 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828993 2.741412 2.729874 4.583037 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675960 3.408626 40 H 3.784554 4.035308 2.687867 4.592397 2.152636 41 H 4.887964 7.130614 6.268947 9.752246 6.897216 42 H 7.643353 10.059200 9.629523 13.923769 10.616396 43 H 6.521880 8.787641 8.671975 13.627039 9.876250 44 H 3.379660 5.139465 5.008725 9.885165 6.130624 45 H 2.556774 3.927359 3.540326 8.132681 4.485840 46 H 2.766980 4.796047 4.187497 8.573704 5.083854 47 H 2.690402 4.482079 4.395360 9.435928 5.582073 48 H 3.436364 5.706835 5.403154 10.241443 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036261 9.077170 9.030880 7.922159 6.712047 27 C 8.697868 9.605003 9.358671 8.136350 7.052405 28 C 10.081114 10.988209 10.717049 9.472533 8.413232 29 C 10.846586 11.853361 11.708251 10.518030 9.377292 30 C 10.332271 11.439213 11.457123 10.361456 9.131467 31 C 8.978950 10.109905 10.189646 9.146673 7.884838 32 H 7.950984 8.403057 8.135544 7.371989 6.861332 33 H 9.105892 10.073203 10.138300 9.240133 8.181455 34 H 5.102804 5.998488 5.846029 4.729618 3.535355 35 H 6.804425 8.074361 8.403163 7.546263 6.171286 36 H 2.932184 4.252800 5.275717 5.289041 4.291997 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039764 8.662339 7.388253 6.405636 42 H 11.923643 12.919309 12.745115 11.534183 10.415446 43 H 11.065153 12.224292 12.324939 11.274814 10.012106 44 H 7.095099 8.253840 8.567160 7.791021 6.554656 45 H 5.426173 6.526757 6.825632 6.107262 4.917478 46 H 6.440607 7.428212 7.307454 6.150563 4.919980 47 H 6.779514 7.936335 8.091867 7.127196 5.814820 48 H 7.831911 8.934951 8.934949 7.822158 6.539944 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626960 5.615412 6.434895 7.196435 7.206170 33 H 3.175277 3.709772 4.123670 4.110917 3.623975 34 H 3.195828 3.611672 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220820 37 H 8.340634 9.143671 10.514305 11.166364 10.527556 38 H 10.055494 10.628999 12.014576 12.850469 12.390211 39 H 8.144268 8.173416 9.454860 10.592524 10.577959 40 H 5.893170 6.116865 7.454678 8.467406 8.313506 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726376 5.636930 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470690 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042237 4.992270 0.000000 35 H 2.835494 7.123683 4.774895 3.474305 0.000000 36 H 7.861099 8.762350 8.544071 5.215457 5.207899 37 H 9.150492 8.406345 9.278393 5.631147 6.818185 38 H 11.044660 9.158193 10.911162 7.021969 8.942640 39 H 9.440858 7.425881 9.519191 5.018958 8.084042 40 H 7.126629 6.496814 7.598630 2.751840 5.630520 41 H 3.369662 5.280047 4.272461 3.172681 4.523886 42 H 3.390750 7.977491 4.877992 6.933499 6.066760 43 H 2.136516 7.994199 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673255 3.645018 2.556159 45 H 4.109558 4.603399 3.784961 2.558643 3.023081 46 H 4.246823 7.427317 6.271342 2.645505 3.063039 47 H 4.425966 8.601981 6.839906 3.873589 2.512080 48 H 3.062084 7.887288 5.749838 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712168 2.456459 0.000000 39 H 6.302971 4.960223 4.307014 0.000000 40 H 4.764223 4.301340 4.959152 2.472219 0.000000 41 H 8.207645 8.803777 10.085485 7.323717 5.425338 42 H 11.096164 12.249409 13.921802 11.567055 9.485214 43 H 9.734936 11.177490 13.144209 11.543319 9.235535 44 H 6.030344 7.107063 9.061094 8.306169 6.113445 45 H 4.832718 5.528821 7.345021 6.678456 4.606735 46 H 5.806964 6.876207 8.453113 6.377267 4.041466 47 H 5.372191 6.965004 8.865018 7.545876 5.158527 48 H 6.702986 8.111894 9.923972 8.087147 5.702619 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390403 6.054175 4.766646 4.410674 47 H 4.896082 6.869826 5.981177 4.904669 4.824809 48 H 3.557384 5.128042 4.538493 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1607966488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000033 0.000008 -0.000014 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3147 1507. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000115 0.000000736 0.000000379 2 9 0.000000333 0.000001122 0.000000679 3 9 -0.000000478 0.000000299 -0.000000123 4 8 -0.000000164 -0.000000069 -0.000000021 5 7 0.000000749 -0.000000382 0.000000531 6 7 0.000000569 -0.000000481 0.000000022 7 7 0.000001344 -0.000000529 0.000000454 8 7 -0.000000095 0.000000072 -0.000000129 9 7 -0.000000370 -0.000002102 -0.000001140 10 6 0.000000988 -0.000000713 0.000000135 11 6 0.000000845 -0.000000222 0.000000471 12 6 0.000000576 0.000000346 0.000000381 13 6 -0.000000044 0.000000211 0.000000211 14 6 -0.000000159 0.000000688 0.000000169 15 6 -0.000000726 0.000000853 -0.000000017 16 6 -0.000000289 0.000000473 0.000000188 17 6 -0.000000079 0.000000299 0.000000177 18 6 -0.000000163 0.000000020 -0.000000199 19 6 -0.000000550 -0.000001605 -0.000001134 20 6 -0.000000165 -0.000000480 -0.000000389 21 6 -0.000000011 -0.000000683 -0.000000164 22 6 -0.000000082 -0.000001065 -0.000000515 23 6 -0.000000168 -0.000001377 -0.000000749 24 6 -0.000000432 -0.000001160 -0.000000636 25 6 -0.000000379 -0.000000707 -0.000000586 26 6 -0.000000043 0.000000537 0.000000190 27 6 -0.000000250 0.000000309 0.000000056 28 6 -0.000000274 0.000000552 -0.000000036 29 6 -0.000000142 0.000000878 0.000000352 30 6 0.000000045 0.000001091 0.000000607 31 6 0.000000119 0.000000923 0.000000400 32 1 0.000001050 -0.000001178 0.000000077 33 1 0.000000920 0.000000220 0.000000558 34 1 -0.000000150 -0.000000109 -0.000000242 35 1 -0.000000020 0.000000957 0.000000419 36 1 -0.000000014 0.000000332 0.000000135 37 1 0.000000141 -0.000000478 -0.000000107 38 1 0.000000022 -0.000001179 -0.000000523 39 1 -0.000000635 -0.000001320 -0.000000980 40 1 -0.000000501 -0.000000607 -0.000000566 41 1 -0.000000354 0.000000018 -0.000000169 42 1 -0.000000180 0.000001033 0.000000358 43 1 0.000000204 0.000001396 0.000000731 44 1 0.000000668 0.000000463 0.000000651 45 1 0.000000556 0.000000036 0.000000281 46 1 -0.000000809 0.000000536 -0.000000218 47 1 -0.000000803 0.000001063 0.000000003 48 1 -0.000000717 0.000000986 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000618 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 0.000000052 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= -4.18D-11 DEPred=-2.28D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.51339838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.648312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979602 6.699427 2 9 0 -1.992928 10.817318 2.789999 3 9 0 2.391714 9.344657 -0.041144 4 8 0 1.083761 8.428165 4.480960 5 7 0 1.110819 11.214834 5.090537 6 7 0 2.125979 10.941473 5.938240 7 7 0 2.680523 12.652093 4.565139 8 7 0 -0.489389 7.380089 6.492350 9 7 0 3.766345 4.199567 11.972100 10 6 0 3.039771 11.828147 5.583332 11 6 0 1.458942 12.232362 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196326 4.182762 14 6 0 -1.352565 8.344650 4.379815 15 6 0 -1.369937 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810368 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981164 4.681613 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110615 6.362680 10.063655 22 6 0 0.820000 5.786789 10.912806 23 6 0 2.016301 5.273475 10.389818 24 6 0 2.265879 5.345494 9.012168 25 6 0 1.325437 5.920794 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188579 9.284520 1.974888 28 6 0 1.303362 9.709066 0.659848 29 6 0 0.339646 10.492820 0.044271 30 6 0 -0.778891 10.860405 0.785716 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997566 11.885202 6.083320 33 1 0 0.800427 12.633032 3.523715 34 1 0 0.898001 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144135 36 1 0 -2.733854 7.070063 8.960986 37 1 0 -1.020709 6.776019 10.485694 38 1 0 0.630801 5.739469 11.979768 39 1 0 3.190812 4.948472 8.607672 40 1 0 1.513921 5.969655 7.105315 41 1 0 1.961096 8.671640 2.422041 42 1 0 0.462828 10.805709 -0.986429 43 1 0 -1.565315 11.471707 0.356967 44 1 0 -0.941788 11.087790 4.836459 45 1 0 -0.251484 10.115238 6.146727 46 1 0 -0.490355 6.497012 3.635662 47 1 0 -2.265421 6.519786 3.637637 48 1 0 -1.371626 7.427559 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883779 5.610028 2.852690 0.000000 6 N 5.939287 5.185771 6.194632 3.086518 1.350509 7 N 7.633139 5.325285 5.678062 4.516447 2.192197 8 N 2.556046 5.270918 7.405864 2.760245 4.385317 9 N 9.349190 12.699403 13.140761 9.010798 10.179474 10 C 7.219427 5.844018 6.182430 4.074442 2.083233 11 C 6.595991 4.017816 5.281634 3.827844 1.345665 12 C 4.088696 3.015326 5.833804 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161979 2.932580 4.268815 17 C 1.714619 6.346603 9.525982 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241449 7.976192 9.179784 20 C 3.982842 7.642769 9.471576 4.748526 6.060815 21 C 4.699231 8.734584 10.828702 6.071181 7.054586 22 C 6.073791 9.959858 11.624016 6.958095 7.965366 23 C 6.764640 10.225720 11.203590 6.762862 8.012616 24 C 6.297183 9.316313 9.898061 5.606435 7.152797 25 C 4.981853 7.997007 8.961781 4.468579 6.129240 26 C 5.268038 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155659 30 C 6.931970 2.343692 3.610253 4.800009 4.714669 31 C 5.611595 1.354404 4.068872 3.688158 3.682273 32 H 8.007337 6.918985 6.822184 4.796761 3.125431 33 H 6.776554 3.411449 5.104295 4.321747 2.136015 34 H 4.098935 4.781198 5.739750 0.978006 3.250544 35 H 2.845901 2.293058 6.231635 3.357381 4.114007 36 H 2.448585 7.257546 10.605828 6.040634 6.851351 37 H 4.423415 8.746486 11.360319 6.573828 7.304396 38 H 6.770045 10.822216 12.672826 7.979122 8.813146 39 H 7.122444 9.754990 9.734835 5.794625 7.480902 40 H 4.926434 7.376976 7.951920 3.621678 5.633269 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374421 2.555528 4.510091 5.769582 5.443745 44 H 4.150524 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846188 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471225 2.630916 5.190208 47 H 3.463483 4.388795 6.572840 3.945900 5.962666 48 H 4.611361 3.467374 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453161 6.446433 0.000000 9 N 9.195193 11.291026 7.632473 0.000000 10 C 1.321805 1.358184 5.750348 9.976948 0.000000 11 C 2.203530 1.322417 5.676939 11.357490 2.087278 12 C 2.435018 3.603345 3.376480 10.049089 3.473956 13 C 3.297850 4.422835 2.970391 10.011487 4.295836 14 C 4.612206 5.903745 2.477551 10.051256 5.733744 15 C 5.743683 6.945888 3.172147 10.364905 6.792778 16 C 4.718314 6.437761 1.305080 8.894082 5.991810 17 C 6.039412 8.044846 2.306741 7.760520 7.355077 18 C 5.253636 7.379255 1.378673 6.862443 6.561249 19 C 8.261954 10.414760 6.486626 1.163221 9.128195 20 C 5.644366 7.883925 2.462906 5.393103 6.870751 21 C 6.556428 8.807998 3.732667 4.832395 7.737542 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207966 9.424016 5.089848 2.592209 8.192284 24 C 6.386203 8.563550 4.252124 3.510804 7.374321 25 C 5.553128 7.755979 2.871228 4.833460 6.673555 26 C 4.022953 4.382452 4.426895 11.345024 4.658969 27 C 4.396859 4.502870 5.181689 11.508514 4.787256 28 C 5.482421 5.080283 6.531169 12.821385 5.634387 29 C 6.175042 5.529956 7.207921 13.914755 6.305155 30 C 5.915516 5.427866 6.690447 13.789892 6.207723 31 C 4.908447 4.873115 5.365948 12.571720 5.433841 32 H 2.101074 2.151185 6.371507 9.685049 1.081949 33 H 3.232396 2.149346 6.170075 12.300211 3.147146 34 H 3.262997 5.058652 1.906681 8.162999 4.411175 35 H 5.086794 6.131016 3.322074 10.947747 6.144431 36 H 6.909615 8.932973 3.350807 7.717456 8.208694 37 H 6.923293 9.125806 4.073573 5.635902 8.126786 38 H 8.111502 10.342265 5.835941 3.493278 9.153662 39 H 6.646488 8.714829 4.891955 3.494492 7.516607 40 H 5.143506 7.243509 2.525529 5.647320 6.242322 41 H 4.188434 4.577603 4.923453 10.698691 4.595742 42 H 7.122888 6.256773 8.280926 14.915690 7.130763 43 H 6.712481 6.093370 7.452643 14.704487 6.974866 44 H 3.262901 3.954971 4.085791 10.978684 4.118102 45 H 2.525561 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985944 2.990065 9.638150 6.684026 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086544 6.954890 4.179176 11.326858 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393185 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901277 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789584 4.817667 3.915578 4.672499 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395013 8.971957 8.927801 8.919858 9.263330 20 C 7.400794 5.369046 5.282674 4.933505 5.478244 21 C 8.387370 6.411948 6.528227 6.146274 6.769012 22 C 9.269605 7.492039 7.594789 7.344567 7.885156 23 C 9.276108 7.683369 7.628820 7.543309 7.934236 24 C 8.393908 6.839669 6.597722 6.598998 6.872931 25 C 7.415350 5.641199 5.342532 5.237033 5.562494 26 C 3.319377 2.518484 1.525002 2.538028 2.997900 27 C 3.752883 3.588085 2.534632 3.622767 3.664268 28 C 4.416882 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675739 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220194 6.637871 7.643571 33 H 1.081054 2.858611 3.601926 4.874269 5.925666 34 H 4.415380 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131718 5.747490 5.876958 4.951734 5.671625 37 H 8.626136 6.565046 6.820632 6.312883 7.046717 38 H 10.104659 8.352794 8.556340 8.275264 8.863509 39 H 8.646890 7.296810 6.938829 7.074679 7.214811 40 H 6.870042 5.155177 4.626923 4.613642 4.791265 41 H 4.048350 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012788 5.081097 4.701141 5.099711 5.346362 44 H 2.716861 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733010 4.179109 46 H 6.091907 4.227435 2.788685 2.170468 1.092470 47 H 6.849758 4.710492 3.514996 2.171235 1.092975 48 H 5.883050 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774371 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519080 7.365224 28 C 6.126773 8.529385 7.903097 11.853121 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224544 7.967914 12.730614 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778147 7.957510 7.075125 8.929936 7.175033 33 H 5.731468 7.623103 7.225668 11.307613 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771668 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607639 2.940759 37 H 4.829002 2.741401 2.729876 4.583035 2.163414 38 H 6.866382 5.069098 4.648070 2.675522 3.408055 39 H 6.187485 5.883559 4.634032 2.675960 3.408626 40 H 3.784550 4.035319 2.687869 4.592396 2.152636 41 H 4.887961 7.130612 6.268945 9.752240 6.897212 42 H 7.643354 10.059203 9.629524 13.923765 10.616396 43 H 6.521883 8.787648 8.671979 13.627038 9.876253 44 H 3.379673 5.139489 5.008742 9.885169 6.130637 45 H 2.556775 3.927374 3.540337 8.132685 4.485849 46 H 2.766980 4.796041 4.187496 8.573712 5.083856 47 H 2.690400 4.482068 4.395357 9.435934 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036281 9.077187 9.030879 7.922139 6.712025 27 C 8.697885 9.605018 9.358667 8.136327 7.052381 28 C 10.081131 10.988223 10.717045 9.472511 8.413209 29 C 10.846605 11.853376 11.708248 10.518010 9.377271 30 C 10.332292 11.439230 11.457122 10.361437 9.131448 31 C 8.978972 10.109923 10.189647 9.146655 7.884819 32 H 7.951003 8.403064 8.135494 7.371883 6.861232 33 H 9.105938 10.073236 10.138283 9.240069 8.181393 34 H 5.102822 5.998502 5.846028 4.729598 3.535330 35 H 6.804432 8.074367 8.403164 7.546258 6.171280 36 H 2.932175 4.252796 5.275723 5.289053 4.292010 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247274 9.039776 8.662334 7.388228 6.405610 42 H 11.923661 12.919324 12.745112 11.534162 10.415425 43 H 11.065175 12.224310 12.324940 11.274797 10.012089 44 H 7.095145 8.253878 8.567167 7.790997 6.554631 45 H 5.426219 6.526795 6.825638 6.107235 4.917446 46 H 6.440600 7.428208 7.307461 6.150580 4.919998 47 H 6.779497 7.936322 8.091871 7.127218 5.814843 48 H 7.831908 8.934950 8.934954 7.822169 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626980 5.615440 6.434932 7.196473 7.206202 33 H 3.175248 3.709725 4.123621 4.110883 3.623960 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340672 9.143706 10.514339 11.166400 10.527595 38 H 10.055521 10.629023 12.014601 12.850495 12.390239 39 H 8.144232 8.173376 9.454821 10.592487 10.577925 40 H 5.893127 6.116818 7.454635 8.467366 8.313468 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717374 6.142636 5.438186 46 H 3.324181 3.653381 4.731826 5.436311 5.219640 47 H 4.007285 4.726373 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470713 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042223 4.992242 0.000000 35 H 2.835496 7.123683 4.774903 3.474304 0.000000 36 H 7.861105 8.762336 8.544102 5.215459 5.207898 37 H 9.150532 8.406410 9.278485 5.631179 6.818201 38 H 11.044689 9.158233 10.911224 7.021991 8.942649 39 H 9.440825 7.425727 9.519087 5.018923 8.084032 40 H 7.126591 6.496665 7.598521 2.751784 5.630509 41 H 3.369662 5.280071 4.272407 3.172680 4.523885 42 H 3.390750 7.977533 4.877959 6.933499 6.066762 43 H 2.136516 7.994232 4.119915 6.556854 4.579256 44 H 2.813416 5.156330 2.673271 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023072 46 H 4.246818 7.427317 6.271314 2.645511 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749817 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312154 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302987 4.960223 4.307014 0.000000 40 H 4.764242 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803808 10.085507 7.323675 5.425287 42 H 11.096166 12.249444 13.921827 11.567018 9.485175 43 H 9.734942 11.177530 13.144238 11.543287 9.235501 44 H 6.030370 7.107141 9.061150 8.306122 6.113389 45 H 4.832733 5.528899 7.345076 6.678407 4.606669 46 H 5.806957 6.876194 8.453104 6.377292 4.041499 47 H 5.372177 6.964973 8.864996 7.545910 5.158572 48 H 6.702978 8.111887 9.923968 8.087163 5.702639 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494494 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610905017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000035 -0.000009 0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3643 726. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000130 0.000000784 0.000000294 2 9 0.000000315 0.000001116 0.000000684 3 9 -0.000000476 0.000000320 -0.000000152 4 8 -0.000000167 -0.000000037 -0.000000203 5 7 0.000000809 0.000000066 0.000000205 6 7 0.000000892 -0.000000684 0.000000232 7 7 0.000000853 -0.000000455 0.000000219 8 7 -0.000000359 0.000000083 -0.000000030 9 7 -0.000000435 -0.000002062 -0.000001183 10 6 0.000000945 -0.000001005 0.000000342 11 6 0.000000925 -0.000000129 0.000000483 12 6 0.000000498 0.000000044 0.000000375 13 6 0.000000109 0.000000466 0.000000109 14 6 -0.000000239 0.000000641 0.000000213 15 6 -0.000000612 0.000000806 -0.000000003 16 6 0.000000072 0.000000444 0.000000112 17 6 0.000000043 0.000000307 0.000000086 18 6 -0.000000072 -0.000000076 -0.000000049 19 6 -0.000000234 -0.000001817 -0.000000894 20 6 -0.000000211 -0.000000464 -0.000000250 21 6 -0.000000018 -0.000000597 -0.000000409 22 6 -0.000000033 -0.000001047 -0.000000531 23 6 -0.000000434 -0.000001235 -0.000000767 24 6 -0.000000495 -0.000001145 -0.000000870 25 6 -0.000000406 -0.000000783 -0.000000520 26 6 -0.000000019 0.000000515 0.000000253 27 6 -0.000000232 0.000000348 -0.000000011 28 6 -0.000000293 0.000000470 0.000000177 29 6 -0.000000136 0.000000918 0.000000289 30 6 0.000000079 0.000001108 0.000000476 31 6 0.000000119 0.000000902 0.000000555 32 1 0.000001100 -0.000001148 0.000000081 33 1 0.000000983 0.000000158 0.000000677 34 1 -0.000000195 -0.000000178 -0.000000086 35 1 -0.000000059 0.000000961 0.000000399 36 1 0.000000072 0.000000292 0.000000200 37 1 0.000000140 -0.000000402 -0.000000117 38 1 0.000000059 -0.000001161 -0.000000494 39 1 -0.000000633 -0.000001369 -0.000000947 40 1 -0.000000554 -0.000000614 -0.000000591 41 1 -0.000000357 0.000000041 -0.000000212 42 1 -0.000000179 0.000001027 0.000000361 43 1 0.000000180 0.000001401 0.000000741 44 1 0.000000661 0.000000484 0.000000535 45 1 0.000000547 0.000000084 0.000000381 46 1 -0.000000856 0.000000552 -0.000000238 47 1 -0.000000846 0.000001053 0.000000014 48 1 -0.000000723 0.000001018 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000618 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 0.000000043 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= 1.82D-12 DEPred=-2.65D-11 R=-6.87D-02 Trust test=-6.87D-02 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.19627253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 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-0.00000 -0.00000 0.01328 D103 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.452919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817311 2.790000 3 9 0 2.391725 9.344671 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110810 11.214839 5.090537 6 7 0 2.125984 10.941474 5.938222 7 7 0 2.680491 12.652124 4.565143 8 7 0 -0.489386 7.380081 6.492347 9 7 0 3.766335 4.199552 11.972102 10 6 0 3.039763 11.828164 5.583317 11 6 0 1.458911 12.232385 4.281686 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053139 9.196322 4.182762 14 6 0 -1.352559 8.344642 4.379811 15 6 0 -1.369925 7.119545 3.456021 16 6 0 -1.475388 7.895768 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681600 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110595 6.362723 10.063660 22 6 0 0.820018 5.786829 10.912812 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265854 5.345441 9.012163 25 6 0 1.325415 5.920744 8.171872 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997563 11.885221 6.083293 33 1 0 0.800381 12.633060 3.523744 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979660 4.144129 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020670 6.776101 10.485701 38 1 0 0.630835 5.739544 11.979779 39 1 0 3.190770 4.948381 8.607663 40 1 0 1.513883 5.969572 7.105305 41 1 0 1.961105 8.671647 2.422044 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087778 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490342 6.497007 3.635662 47 1 0 -2.265408 6.519776 3.637630 48 1 0 -1.371611 7.427552 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447152 3.883771 5.610024 2.852696 0.000000 6 N 5.939291 5.185763 6.194606 3.086513 1.350509 7 N 7.633130 5.325270 5.678068 4.516466 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385324 9 N 9.349189 12.699403 13.140767 9.010801 10.179489 10 C 7.219427 5.844006 6.182410 4.074447 2.083232 11 C 6.595976 4.017803 5.281652 3.827865 1.345665 12 C 4.088686 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715532 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976861 5.927833 18 C 2.543212 6.359074 8.775229 4.071884 5.348032 19 C 8.188816 11.582905 12.241455 7.976195 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060820 21 C 4.699232 8.734566 10.828692 6.071167 7.054559 22 C 6.073791 9.959844 11.624008 6.958083 7.965346 23 C 6.764638 10.225718 11.203594 6.762863 8.012627 24 C 6.297181 9.316324 9.898079 5.606452 7.152839 25 C 4.981850 7.997019 8.961799 4.468598 6.129284 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007342 6.918972 6.822153 4.796763 3.125431 33 H 6.776531 3.411436 5.104338 4.321774 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851344 37 H 4.423417 8.746455 11.360297 6.573802 7.304340 38 H 6.770047 10.822193 12.672811 7.979103 8.813108 39 H 7.122441 9.755012 9.734866 5.794654 7.480969 40 H 4.926429 7.377001 7.951953 3.621719 5.633345 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125088 43 H 7.374415 2.555528 4.510091 5.769582 5.443737 44 H 4.150506 2.316473 6.159691 3.361969 2.072169 45 H 3.497456 3.846192 6.772741 2.721004 2.044632 46 H 4.208452 4.651659 5.471231 2.630914 5.190211 47 H 3.463493 4.388796 6.572843 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453172 6.446447 0.000000 9 N 9.195215 11.291062 7.632473 0.000000 10 C 1.321805 1.358184 5.750363 9.976984 0.000000 11 C 2.203530 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376479 10.049091 3.473956 13 C 3.297844 4.422840 2.970392 10.011489 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743678 6.945895 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894082 5.991817 17 C 6.039419 8.044841 2.306741 7.760518 7.355083 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261976 10.414792 6.486625 1.163221 9.128229 20 C 5.644379 7.883939 2.462906 5.393102 6.870770 21 C 6.556408 8.807974 3.732663 4.832395 7.737523 22 C 7.281653 9.533443 4.877858 3.510317 8.356346 23 C 7.207986 9.424043 5.089847 2.592210 8.192314 24 C 6.386256 8.563617 4.252127 3.510804 7.374390 25 C 5.553182 7.756043 2.871232 4.833460 6.673621 26 C 4.022937 4.382451 4.426895 11.345026 4.658957 27 C 4.396837 4.502876 5.181691 11.508518 4.787242 28 C 5.482397 5.080284 6.531171 12.821390 5.634368 29 C 6.175020 5.529949 7.207921 13.914759 6.305133 30 C 5.915499 5.427853 6.690447 13.789894 6.207703 31 C 4.908433 4.873105 5.365947 12.571722 5.433826 32 H 2.101074 2.151185 6.371525 9.685094 1.081949 33 H 3.232397 2.149346 6.170081 12.300232 3.147146 34 H 3.262999 5.058671 1.906683 8.163000 4.411186 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932966 3.350806 7.717452 8.208698 37 H 6.923246 9.125746 4.073564 5.635904 8.126735 38 H 8.111471 10.342228 5.835937 3.493278 9.153630 39 H 6.646567 8.714930 4.891960 3.494491 7.516708 40 H 5.143594 7.243611 2.525537 5.647321 6.242424 41 H 4.188413 4.577617 4.923456 10.698696 4.595731 42 H 7.122865 6.256765 8.280927 14.915695 7.130739 43 H 6.712465 6.093353 7.452642 14.704489 6.974846 44 H 3.262904 3.954965 4.085785 10.978682 4.118101 45 H 2.525568 4.187327 2.767144 9.223504 3.752847 46 H 5.648029 6.985956 2.990062 9.638145 6.684029 47 H 6.642926 7.932710 3.470416 10.546506 7.753033 48 H 6.086534 6.954894 4.179174 11.326854 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214621 4.789573 4.817664 3.915578 4.672504 18 C 6.681403 4.387819 4.270031 3.670743 4.346644 19 C 10.395034 8.971957 8.927802 8.919857 9.263326 20 C 7.400800 5.369041 5.282673 4.933504 5.478243 21 C 8.387341 6.411918 6.528211 6.146268 6.769016 22 C 9.269585 7.492015 7.594776 7.344563 7.885158 23 C 9.276125 7.683368 7.628821 7.543308 7.934232 24 C 8.393960 6.839691 6.597737 6.599000 6.872921 25 C 7.415401 5.641223 5.342548 5.237037 5.562484 26 C 3.319385 2.518484 1.525002 2.538029 2.997902 27 C 3.752899 3.588085 2.534632 3.622768 3.664270 28 C 4.416896 4.729875 3.809715 4.770087 4.655183 29 C 4.715343 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858609 3.601940 4.874273 5.925679 34 H 4.415399 2.666159 1.923663 2.470062 3.065413 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131704 5.747479 5.876955 4.951734 5.671630 37 H 8.626074 6.564994 6.820603 6.312873 7.046725 38 H 10.104619 8.352757 8.556319 8.275258 8.863514 39 H 8.646972 7.296849 6.938854 7.074685 7.214798 40 H 6.870129 5.155227 4.626957 4.613649 4.791248 41 H 4.048372 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056584 43 H 5.012779 5.081097 4.701141 5.099710 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299420 1.091275 2.177361 2.733012 4.179110 46 H 6.091921 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545501 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764128 2.486919 3.718335 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862917 6.616151 11.491487 7.769958 32 H 6.778157 7.957521 7.075143 8.929979 7.175058 33 H 5.731465 7.623084 7.225663 11.307631 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828995 2.741409 2.729874 4.583037 2.163414 38 H 6.866378 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784553 4.035311 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787643 8.671976 13.627039 9.876251 44 H 3.379664 5.139472 5.008730 9.885166 6.130628 45 H 2.556775 3.927364 3.540329 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573707 5.083854 47 H 2.690402 4.482076 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428525 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036266 9.077175 9.030880 7.922154 6.712041 27 C 8.697873 9.605008 9.358670 8.136344 7.052399 28 C 10.081119 10.988213 10.717048 9.472527 8.413226 29 C 10.846592 11.853365 11.708250 10.518025 9.377287 30 C 10.332277 11.439218 11.457123 10.361451 9.131462 31 C 8.978955 10.109910 10.189647 9.146669 7.884833 32 H 7.950991 8.403061 8.135532 7.371962 6.861306 33 H 9.105905 10.073212 10.138296 9.240116 8.181439 34 H 5.102809 5.998492 5.846029 4.729613 3.535348 35 H 6.804427 8.074362 8.403163 7.546261 6.171285 36 H 2.932181 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388247 6.405630 42 H 11.923648 12.919314 12.745115 11.534178 10.415441 43 H 11.065159 12.224297 12.324940 11.274810 10.012102 44 H 7.095111 8.253850 8.567161 7.791014 6.554649 45 H 5.426185 6.526768 6.825633 6.107254 4.917469 46 H 6.440605 7.428211 7.307456 6.150568 4.919985 47 H 6.779509 7.936331 8.091868 7.127202 5.814826 48 H 7.831911 8.934951 8.934950 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434904 7.196444 7.206178 33 H 3.175270 3.709762 4.123659 4.110910 3.623972 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302170 8.312332 9.600643 10.033416 9.220822 37 H 8.340644 9.143681 10.514314 11.166374 10.527566 38 H 10.055502 10.629006 12.014583 12.850476 12.390218 39 H 8.144259 8.173406 9.454850 10.592515 10.577950 40 H 5.893159 6.116852 7.454667 8.467396 8.313496 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324185 3.653386 4.731831 5.436316 5.219644 47 H 4.007286 4.726375 5.636929 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117102 4.163235 0.000000 34 H 4.434914 5.042233 4.992263 0.000000 35 H 2.835494 7.123683 4.774897 3.474304 0.000000 36 H 7.861100 8.762348 8.544079 5.215458 5.207899 37 H 9.150502 8.406364 9.278418 5.631156 6.818189 38 H 11.044668 9.158206 10.911179 7.021975 8.942643 39 H 9.440849 7.425841 9.519164 5.018949 8.084040 40 H 7.126619 6.496774 7.598601 2.751825 5.630517 41 H 3.369662 5.280053 4.272448 3.172681 4.523885 42 H 3.390750 7.977501 4.877985 6.933499 6.066761 43 H 2.136516 7.994207 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427317 6.271335 2.645507 3.063039 47 H 4.425966 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749833 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302975 4.960223 4.307014 0.000000 40 H 4.764228 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803785 10.085491 7.323706 5.425325 42 H 11.096165 12.249419 13.921809 11.567045 9.485203 43 H 9.734938 11.177501 13.144216 11.543311 9.235526 44 H 6.030352 7.107084 9.061109 8.306156 6.113429 45 H 4.832723 5.528842 7.345036 6.678443 4.606717 46 H 5.806962 6.876204 8.453110 6.377274 4.041476 47 H 5.372187 6.964995 8.865012 7.545886 5.158540 48 H 6.702983 8.111892 9.923971 8.087152 5.702625 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390401 6.054174 4.766647 4.410675 47 H 4.896081 6.869825 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608597666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000026 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2800 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3110 758. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000107 0.000000729 0.000000385 2 9 0.000000310 0.000001129 0.000000690 3 9 -0.000000492 0.000000308 -0.000000116 4 8 -0.000000140 -0.000000076 -0.000000053 5 7 0.000000621 -0.000000385 0.000000449 6 7 0.000000698 -0.000000516 0.000000121 7 7 0.000001293 -0.000000620 0.000000532 8 7 -0.000000082 0.000000067 -0.000000143 9 7 -0.000000393 -0.000002084 -0.000001161 10 6 0.000001010 -0.000000627 0.000000051 11 6 0.000000975 -0.000000116 0.000000469 12 6 0.000000510 0.000000282 0.000000379 13 6 -0.000000032 0.000000217 0.000000203 14 6 -0.000000165 0.000000703 0.000000178 15 6 -0.000000711 0.000000846 -0.000000011 16 6 -0.000000270 0.000000485 0.000000133 17 6 -0.000000094 0.000000300 0.000000166 18 6 -0.000000196 0.000000002 -0.000000111 19 6 -0.000000449 -0.000001675 -0.000001046 20 6 -0.000000164 -0.000000487 -0.000000351 21 6 -0.000000046 -0.000000657 -0.000000219 22 6 -0.000000117 -0.000001050 -0.000000509 23 6 -0.000000192 -0.000001365 -0.000000740 24 6 -0.000000428 -0.000001155 -0.000000708 25 6 -0.000000401 -0.000000700 -0.000000602 26 6 -0.000000043 0.000000540 0.000000201 27 6 -0.000000233 0.000000314 0.000000024 28 6 -0.000000277 0.000000543 -0.000000009 29 6 -0.000000135 0.000000878 0.000000356 30 6 0.000000067 0.000001091 0.000000565 31 6 0.000000120 0.000000921 0.000000418 32 1 0.000001008 -0.000001189 0.000000059 33 1 0.000000899 0.000000206 0.000000559 34 1 -0.000000160 -0.000000117 -0.000000220 35 1 -0.000000027 0.000000958 0.000000416 36 1 0.000000020 0.000000333 0.000000123 37 1 0.000000158 -0.000000466 -0.000000112 38 1 0.000000029 -0.000001173 -0.000000501 39 1 -0.000000621 -0.000001338 -0.000000981 40 1 -0.000000511 -0.000000611 -0.000000571 41 1 -0.000000350 0.000000019 -0.000000171 42 1 -0.000000181 0.000001031 0.000000364 43 1 0.000000198 0.000001397 0.000000736 44 1 0.000000665 0.000000475 0.000000628 45 1 0.000000558 0.000000035 0.000000317 46 1 -0.000000811 0.000000535 -0.000000220 47 1 -0.000000808 0.000001066 0.000000007 48 1 -0.000000717 0.000000994 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000617 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 0.000000039 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= 4.73D-11 DEPred=-1.45D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.65823632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 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D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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=-1.223729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979601 6.699426 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391715 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214834 5.090537 6 7 0 2.125980 10.941473 5.938238 7 7 0 2.680520 12.652095 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766344 4.199566 11.972101 10 6 0 3.039771 11.828149 5.583330 11 6 0 1.458939 12.232364 4.281674 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369936 7.119552 3.456024 16 6 0 -1.475391 7.895775 5.810367 17 6 0 -2.183659 7.277681 8.054405 18 6 0 -0.864066 7.030349 7.772209 19 6 0 2.981163 4.681612 11.262026 20 6 0 0.123593 6.433526 8.681911 21 6 0 -0.110613 6.362683 10.063655 22 6 0 0.820002 5.786792 10.912807 23 6 0 2.016301 5.273474 10.389818 24 6 0 2.265877 5.345490 9.012168 25 6 0 1.325435 5.920790 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303362 9.709067 0.659849 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997566 11.885203 6.083317 33 1 0 0.800422 12.633034 3.523718 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210840 8.979670 4.144134 36 1 0 -2.733853 7.070062 8.960986 37 1 0 -1.020707 6.776025 10.485694 38 1 0 0.630803 5.739474 11.979769 39 1 0 3.190809 4.948465 8.607671 40 1 0 1.513918 5.969649 7.105314 41 1 0 1.961097 8.671640 2.422042 42 1 0 0.462829 10.805710 -0.986428 43 1 0 -1.565315 11.471708 0.356968 44 1 0 -0.941788 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490354 6.497012 3.635662 47 1 0 -2.265420 6.519786 3.637636 48 1 0 -1.371625 7.427559 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795844 0.000000 5 N 5.447159 3.883778 5.610027 2.852690 0.000000 6 N 5.939289 5.185770 6.194629 3.086518 1.350509 7 N 7.633139 5.325284 5.678062 4.516449 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699403 13.140762 9.010798 10.179475 10 C 7.219428 5.844017 6.182427 4.074443 2.083233 11 C 6.595990 4.017815 5.281636 3.827846 1.345665 12 C 4.088696 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715526 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346603 9.525983 4.976862 5.927838 18 C 2.543211 6.359078 8.775227 4.071884 5.348032 19 C 8.188817 11.582905 12.241450 7.976192 9.179785 20 C 3.982842 7.642769 9.471576 4.748526 6.060816 21 C 4.699232 8.734583 10.828702 6.071180 7.054585 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203590 6.762862 8.012617 24 C 6.297183 9.316313 9.898062 5.606436 7.152800 25 C 4.981852 7.997007 8.961783 4.468580 6.129243 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844188 3.617350 2.352990 4.949820 5.155658 30 C 6.931970 2.343692 3.610253 4.800009 4.714668 31 C 5.611595 1.354404 4.068872 3.688158 3.682272 32 H 8.007338 6.918984 6.822180 4.796761 3.125431 33 H 6.776552 3.411448 5.104299 4.321750 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257546 10.605828 6.040634 6.851351 37 H 4.423415 8.746484 11.360318 6.573826 7.304392 38 H 6.770045 10.822214 12.672825 7.979120 8.813143 39 H 7.122444 9.754992 9.734838 5.794627 7.480908 40 H 4.926433 7.376978 7.951923 3.621681 5.633275 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150523 2.316473 6.159689 3.361969 2.072170 45 H 3.497463 3.846189 6.772742 2.721006 2.044631 46 H 4.208446 4.651657 5.471226 2.630916 5.190208 47 H 3.463483 4.388795 6.572841 3.945900 5.962666 48 H 4.611361 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195195 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976952 0.000000 11 C 2.203530 1.322417 5.676940 11.357492 2.087278 12 C 2.435019 3.603345 3.376480 10.049089 3.473956 13 C 3.297849 4.422835 2.970391 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364905 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044846 2.306741 7.760520 7.355079 18 C 5.253638 7.379256 1.378673 6.862443 6.561251 19 C 8.261956 10.414763 6.486626 1.163221 9.128199 20 C 5.644368 7.883927 2.462906 5.393103 6.870753 21 C 6.556427 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877862 3.510317 8.356356 23 C 7.207968 9.424019 5.089848 2.592210 8.192287 24 C 6.386207 8.563555 4.252124 3.510804 7.374327 25 C 5.553132 7.755984 2.871228 4.833461 6.673561 26 C 4.022951 4.382451 4.426895 11.345024 4.658967 27 C 4.396857 4.502871 5.181689 11.508514 4.787254 28 C 5.482419 5.080283 6.531169 12.821386 5.634385 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915515 5.427864 6.690447 13.789892 6.207721 31 C 4.908446 4.873114 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371509 9.685053 1.081949 33 H 3.232396 2.149346 6.170075 12.300213 3.147146 34 H 3.262997 5.058654 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909617 8.932973 3.350806 7.717456 8.208696 37 H 6.923291 9.125802 4.073572 5.635903 8.126783 38 H 8.111501 10.342263 5.835941 3.493278 9.153661 39 H 6.646494 8.714837 4.891956 3.494492 7.516615 40 H 5.143513 7.243518 2.525530 5.647320 6.242330 41 H 4.188432 4.577604 4.923454 10.698691 4.595740 42 H 7.122886 6.256772 8.280926 14.915691 7.130760 43 H 6.712479 6.093368 7.452643 14.704487 6.974864 44 H 3.262901 3.954970 4.085790 10.978684 4.118102 45 H 2.525562 4.187328 2.767145 9.223506 3.752844 46 H 5.648034 6.985945 2.990066 9.638150 6.684027 47 H 6.642927 7.932705 3.470418 10.546511 7.753031 48 H 6.086543 6.954890 4.179176 11.326858 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522562 1.504346 2.481245 17 C 7.214631 4.789583 4.817667 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395015 8.971957 8.927801 8.919858 9.263330 20 C 7.400795 5.369046 5.282674 4.933505 5.478244 21 C 8.387369 6.411945 6.528226 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885156 23 C 9.276110 7.683369 7.628820 7.543309 7.934236 24 C 8.393912 6.839671 6.597723 6.598998 6.872930 25 C 7.415354 5.641200 5.342533 5.237033 5.562493 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416883 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460886 5.220193 6.637871 7.643571 33 H 1.081054 2.858611 3.601927 4.874269 5.925667 34 H 4.415382 2.666159 1.923663 2.470062 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131717 5.747490 5.876958 4.951734 5.671625 37 H 8.626132 6.565042 6.820630 6.312882 7.046718 38 H 10.104657 8.352791 8.556338 8.275264 8.863509 39 H 8.646896 7.296812 6.938830 7.074679 7.214810 40 H 6.870049 5.155181 4.626925 4.613642 4.791264 41 H 4.048352 3.828855 2.726278 3.862660 3.817575 42 H 5.548016 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206790 4.270245 1.428988 2.800894 24 C 5.545499 4.944597 3.764677 2.452393 2.425339 25 C 4.161961 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862922 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075128 8.929940 7.175036 33 H 5.731467 7.623101 7.225668 11.307615 8.093143 34 H 2.422941 4.172675 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752240 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139488 5.008741 9.885169 6.130636 45 H 2.556776 3.927373 3.540336 8.132685 4.485849 46 H 2.766980 4.796041 4.187497 8.573712 5.083856 47 H 2.690400 4.482068 4.395357 9.435933 5.582073 48 H 3.436364 5.706829 5.403154 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030879 7.922140 6.712026 27 C 8.697884 9.605017 9.358668 8.136329 7.052382 28 C 10.081130 10.988223 10.717046 9.472512 8.413211 29 C 10.846604 11.853376 11.708248 10.518011 9.377272 30 C 10.332291 11.439229 11.457122 10.361438 9.131449 31 C 8.978970 10.109922 10.189647 9.146656 7.884820 32 H 7.951004 8.403066 8.135498 7.371890 6.861239 33 H 9.105936 10.073235 10.138284 9.240073 8.181397 34 H 5.102821 5.998502 5.846028 4.729599 3.535331 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932175 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662335 7.388230 6.405612 42 H 11.923660 12.919323 12.745112 11.534163 10.415427 43 H 11.065173 12.224309 12.324940 11.274798 10.012090 44 H 7.095143 8.253876 8.567166 7.790998 6.554632 45 H 5.426217 6.526793 6.825637 6.107237 4.917448 46 H 6.440601 7.428208 7.307461 6.150579 4.919997 47 H 6.779498 7.936323 8.091871 7.127217 5.814842 48 H 7.831909 8.934950 8.934954 7.822169 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615437 6.434929 7.196469 7.206200 33 H 3.175250 3.709728 4.123625 4.110885 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340670 9.143704 10.514337 11.166398 10.527592 38 H 10.055520 10.629022 12.014600 12.850493 12.390237 39 H 8.144234 8.173379 9.454823 10.592489 10.577926 40 H 5.893129 6.116821 7.454637 8.467368 8.313470 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324181 3.653381 4.731827 5.436311 5.219640 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666387 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042224 4.992244 0.000000 35 H 2.835496 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544100 5.215459 5.207898 37 H 9.150530 8.406408 9.278480 5.631177 6.818200 38 H 11.044687 9.158233 10.911221 7.021990 8.942649 39 H 9.440827 7.425736 9.519093 5.018925 8.084033 40 H 7.126593 6.496674 7.598527 2.751787 5.630509 41 H 3.369662 5.280069 4.272411 3.172680 4.523885 42 H 3.390750 7.977529 4.877961 6.933499 6.066762 43 H 2.136516 7.994229 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784969 2.558645 3.023073 46 H 4.246819 7.427317 6.271316 2.645511 3.063039 47 H 4.425965 8.601980 6.839896 3.873592 2.512081 48 H 3.062080 7.887298 5.749819 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312156 0.000000 38 H 4.712157 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803806 10.085506 7.323677 5.425290 42 H 11.096166 12.249443 13.921826 11.567020 9.485177 43 H 9.734942 11.177528 13.144236 11.543289 9.235503 44 H 6.030369 7.107137 9.061147 8.306124 6.113391 45 H 4.832733 5.528895 7.345073 6.678410 4.606673 46 H 5.806957 6.876195 8.453104 6.377290 4.041498 47 H 5.372178 6.964975 8.864997 7.545909 5.158570 48 H 6.702978 8.111888 9.923968 8.087162 5.702638 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128038 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610551498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000024 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1638 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3054 2486. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000058 0.000000773 0.000000309 2 9 0.000000317 0.000001115 0.000000686 3 9 -0.000000480 0.000000320 -0.000000144 4 8 -0.000000156 -0.000000043 -0.000000178 5 7 0.000000769 0.000000047 0.000000191 6 7 0.000000909 -0.000000726 0.000000285 7 7 0.000000851 -0.000000534 0.000000298 8 7 -0.000000251 0.000000066 -0.000000063 9 7 -0.000000354 -0.000002111 -0.000001113 10 6 0.000000974 -0.000000892 0.000000247 11 6 0.000000955 -0.000000067 0.000000443 12 6 0.000000466 0.000000075 0.000000367 13 6 0.000000080 0.000000405 0.000000123 14 6 -0.000000214 0.000000649 0.000000214 15 6 -0.000000638 0.000000810 -0.000000005 16 6 -0.000000071 0.000000481 0.000000091 17 6 0.000000006 0.000000320 0.000000067 18 6 -0.000000116 -0.000000077 0.000000004 19 6 -0.000000584 -0.000001600 -0.000001202 20 6 -0.000000198 -0.000000459 -0.000000287 21 6 -0.000000007 -0.000000618 -0.000000321 22 6 0.000000130 -0.000001119 -0.000000583 23 6 -0.000000292 -0.000001320 -0.000000674 24 6 -0.000000507 -0.000001171 -0.000000646 25 6 -0.000000349 -0.000000801 -0.000000523 26 6 -0.000000016 0.000000523 0.000000235 27 6 -0.000000229 0.000000344 -0.000000010 28 6 -0.000000290 0.000000484 0.000000149 29 6 -0.000000130 0.000000907 0.000000303 30 6 0.000000081 0.000001106 0.000000484 31 6 0.000000111 0.000000907 0.000000541 32 1 0.000001089 -0.000001168 0.000000089 33 1 0.000000974 0.000000156 0.000000685 34 1 -0.000000194 -0.000000166 -0.000000108 35 1 -0.000000050 0.000000960 0.000000403 36 1 0.000000062 0.000000299 0.000000195 37 1 0.000000137 -0.000000391 -0.000000116 38 1 0.000000044 -0.000001134 -0.000000529 39 1 -0.000000675 -0.000001363 -0.000000969 40 1 -0.000000558 -0.000000626 -0.000000606 41 1 -0.000000360 0.000000040 -0.000000204 42 1 -0.000000180 0.000001030 0.000000361 43 1 0.000000180 0.000001401 0.000000741 44 1 0.000000669 0.000000479 0.000000553 45 1 0.000000554 0.000000074 0.000000382 46 1 -0.000000844 0.000000547 -0.000000234 47 1 -0.000000835 0.000001057 0.000000011 48 1 -0.000000721 0.000001013 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000618 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 0.000000051 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= -2.91D-11 DEPred=-1.22D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.22949594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.483073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979603 6.699423 2 9 0 -1.992926 10.817308 2.790000 3 9 0 2.391731 9.344677 -0.041136 4 8 0 1.083768 8.428162 4.480961 5 7 0 1.110806 11.214840 5.090537 6 7 0 2.125985 10.941475 5.938216 7 7 0 2.680479 12.652135 4.565145 8 7 0 -0.489386 7.380077 6.492346 9 7 0 3.766331 4.199546 11.972101 10 6 0 3.039758 11.828171 5.583313 11 6 0 1.458900 12.232393 4.281691 12 6 0 -0.109655 10.439069 5.114311 13 6 0 -0.053138 9.196321 4.182763 14 6 0 -1.352557 8.344639 4.379810 15 6 0 -1.369920 7.119542 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183654 7.277686 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981153 4.681596 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110586 6.362740 10.063662 22 6 0 0.820026 5.786845 10.912814 23 6 0 2.016294 5.273463 10.389818 24 6 0 2.265844 5.345419 9.012160 25 6 0 1.325406 5.920724 8.171869 26 6 0 0.072060 9.645870 2.730915 27 6 0 1.188590 9.284529 1.974893 28 6 0 1.303374 9.709079 0.659855 29 6 0 0.339656 10.492830 0.044277 30 6 0 -0.778885 10.860406 0.785720 31 6 0 -0.891556 10.436085 2.100027 32 1 0 3.997561 11.885228 6.083284 33 1 0 0.800365 12.633070 3.523754 34 1 0 0.898007 7.980126 5.330226 35 1 0 -2.210835 8.979656 4.144126 36 1 0 -2.733847 7.070071 8.960988 37 1 0 -1.020653 6.776135 10.485704 38 1 0 0.630850 5.739575 11.979783 39 1 0 3.190752 4.948344 8.607658 40 1 0 1.513867 5.969538 7.105300 41 1 0 1.961109 8.671651 2.422046 42 1 0 0.462840 10.805722 -0.986422 43 1 0 -1.565311 11.471706 0.356971 44 1 0 -0.941798 11.087773 4.836467 45 1 0 -0.251479 10.115226 6.146731 46 1 0 -0.490337 6.497004 3.635662 47 1 0 -2.265403 6.519773 3.637627 48 1 0 -1.371605 7.427549 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927680 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447148 3.883769 5.610022 2.852699 0.000000 6 N 5.939291 5.185761 6.194597 3.086511 1.350509 7 N 7.633125 5.325265 5.678070 4.516472 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385327 9 N 9.349188 12.699402 13.140768 9.010800 10.179494 10 C 7.219426 5.844001 6.182402 4.074450 2.083232 11 C 6.595970 4.017799 5.281658 3.827872 1.345665 12 C 4.088681 3.015326 5.833803 2.422631 1.446345 13 C 4.036798 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597441 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346594 9.525984 4.976860 5.927830 18 C 2.543211 6.359072 8.775229 4.071883 5.348032 19 C 8.188815 11.582904 12.241455 7.976195 9.179802 20 C 3.982842 7.642764 9.471579 4.748526 6.060821 21 C 4.699233 8.734560 10.828687 6.071161 7.054547 22 C 6.073792 9.959838 11.624003 6.958078 7.965337 23 C 6.764638 10.225718 11.203595 6.762863 8.012631 24 C 6.297180 9.316328 9.898085 5.606458 7.152856 25 C 4.981849 7.997024 8.961806 4.468606 6.129301 26 C 5.268033 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844184 3.617350 2.352990 4.949820 5.155649 30 C 6.931964 2.343692 3.610253 4.800010 4.714659 31 C 5.611589 1.354404 4.068872 3.688157 3.682264 32 H 8.007342 6.918968 6.822141 4.796763 3.125431 33 H 6.776522 3.411431 5.104353 4.321784 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250556 35 H 2.845899 2.293056 6.231634 3.357381 4.114006 36 H 2.448587 7.257537 10.605829 6.040632 6.851340 37 H 4.423418 8.746443 11.360288 6.573791 7.304317 38 H 6.770047 10.822185 12.672803 7.979095 8.813092 39 H 7.122439 9.755020 9.734877 5.794666 7.480996 40 H 4.926427 7.377011 7.951965 3.621736 5.633376 41 H 6.560961 4.513716 2.589530 2.251254 3.783077 42 H 8.877644 4.504696 2.597852 5.994216 6.125086 43 H 7.374413 2.555528 4.510091 5.769582 5.443733 44 H 4.150498 2.316473 6.159692 3.361969 2.072169 45 H 3.497452 3.846193 6.772740 2.721004 2.044632 46 H 4.208454 4.651660 5.471234 2.630914 5.190212 47 H 3.463497 4.388796 6.572844 3.945898 5.962667 48 H 4.611369 3.467379 4.882061 3.365827 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446452 0.000000 9 N 9.195222 11.291074 7.632472 0.000000 10 C 1.321805 1.358184 5.750369 9.976996 0.000000 11 C 2.203531 1.322417 5.676952 11.357521 2.087278 12 C 2.435020 3.603345 3.376479 10.049090 3.473956 13 C 3.297842 4.422842 2.970392 10.011489 4.295834 14 C 4.612206 5.903750 2.477550 10.051254 5.733747 15 C 5.743677 6.945897 3.172144 10.364898 6.792778 16 C 4.718323 6.437767 1.305080 8.894081 5.991819 17 C 6.039420 8.044839 2.306741 7.760517 7.355083 18 C 5.253650 7.379264 1.378673 6.862441 6.561265 19 C 8.261983 10.414803 6.486624 1.163221 9.128240 20 C 5.644384 7.883944 2.462906 5.393101 6.870776 21 C 6.556399 8.807963 3.732661 4.832395 7.737514 22 C 7.281646 9.533436 4.877857 3.510316 8.356340 23 C 7.207993 9.424052 5.089847 2.592209 8.192324 24 C 6.386277 8.563642 4.252128 3.510803 7.374416 25 C 5.553204 7.756068 2.871233 4.833460 6.673647 26 C 4.022932 4.382452 4.426895 11.345026 4.658953 27 C 4.396830 4.502878 5.181691 11.508518 4.787237 28 C 5.482389 5.080284 6.531171 12.821390 5.634361 29 C 6.175012 5.529946 7.207922 13.914759 6.305125 30 C 5.915493 5.427849 6.690447 13.789894 6.207696 31 C 4.908428 4.873101 5.365947 12.571722 5.433821 32 H 2.101074 2.151185 6.371531 9.685110 1.081949 33 H 3.232397 2.149346 6.170083 12.300238 3.147146 34 H 3.263000 5.058679 1.906683 8.163000 4.411191 35 H 5.086797 6.131012 3.322074 10.947747 6.144430 36 H 6.909623 8.932962 3.350806 7.717450 8.208698 37 H 6.923225 9.125721 4.073561 5.635904 8.126712 38 H 8.111456 10.342211 5.835935 3.493278 9.153615 39 H 6.646599 8.714970 4.891962 3.494491 7.516748 40 H 5.143630 7.243651 2.525540 5.647320 6.242465 41 H 4.188405 4.577622 4.923457 10.698696 4.595727 42 H 7.122857 6.256761 8.280927 14.915695 7.130731 43 H 6.712459 6.093347 7.452642 14.704488 6.974839 44 H 3.262905 3.954964 4.085783 10.978681 4.118101 45 H 2.525570 4.187327 2.767144 9.223503 3.752848 46 H 5.648028 6.985961 2.990061 9.638141 6.684030 47 H 6.642925 7.932712 3.470415 10.546504 7.753033 48 H 6.086531 6.954895 4.179173 11.326851 6.993609 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393196 1.554156 0.000000 14 C 4.798807 2.543803 1.566103 0.000000 15 C 5.901288 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969529 2.522561 1.504346 2.481245 17 C 7.214616 4.789569 4.817662 3.915579 4.672506 18 C 6.681403 4.387817 4.270030 3.670742 4.346645 19 C 10.395041 8.971957 8.927802 8.919856 9.263323 20 C 7.400802 5.369039 5.282672 4.933504 5.478243 21 C 8.387329 6.411906 6.528204 6.146266 6.769018 22 C 9.269576 7.492005 7.594770 7.344561 7.885159 23 C 9.276131 7.683367 7.628820 7.543307 7.934230 24 C 8.393981 6.839701 6.597742 6.599001 6.872917 25 C 7.415422 5.641233 5.342555 5.237038 5.562480 26 C 3.319388 2.518484 1.525002 2.538029 2.997902 27 C 3.752904 3.588085 2.534632 3.622768 3.664271 28 C 4.416900 4.729875 3.809715 4.770088 4.655185 29 C 4.715344 5.090188 4.354571 5.125930 5.093301 30 C 4.371709 4.400237 3.851725 4.424440 4.633993 31 C 3.675734 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637874 7.643569 33 H 1.081054 2.858609 3.601945 4.874274 5.925683 34 H 4.415405 2.666160 1.923664 2.470062 3.065412 35 H 4.905729 2.736074 2.168892 1.093359 2.154217 36 H 8.131698 5.747474 5.876953 4.951735 5.671633 37 H 8.626048 6.564973 6.820591 6.312869 7.046728 38 H 10.104601 8.352742 8.556311 8.275255 8.863516 39 H 8.647004 7.296865 6.938864 7.074687 7.214792 40 H 6.870163 5.155247 4.626970 4.613652 4.791240 41 H 4.048380 3.828854 2.726278 3.862662 3.817578 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012776 5.081097 4.701141 5.099710 5.346365 44 H 2.716851 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091926 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883060 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699224 0.000000 20 C 3.597316 2.535699 1.469431 4.229880 0.000000 21 C 4.722648 3.028507 2.502836 3.717684 1.403242 22 C 5.979254 4.406270 3.774370 2.452344 2.424900 23 C 6.327694 5.206787 4.270244 1.428988 2.800892 24 C 5.545501 4.944591 3.764676 2.452392 2.425339 25 C 4.161964 3.764127 2.486919 3.718334 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224538 7.967911 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491486 7.769957 32 H 6.778160 7.957524 7.075148 8.929993 7.175067 33 H 5.731464 7.623077 7.225661 11.307636 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491695 1.080606 2.216048 6.607633 2.940756 37 H 4.828993 2.741413 2.729874 4.583036 2.163414 38 H 6.866377 5.069104 4.648069 2.675522 3.408054 39 H 6.187488 5.883551 4.634031 2.675959 3.408625 40 H 3.784554 4.035308 2.687867 4.592396 2.152636 41 H 4.887964 7.130614 6.268947 9.752245 6.897216 42 H 7.643353 10.059200 9.629523 13.923768 10.616396 43 H 6.521880 8.787641 8.671975 13.627038 9.876250 44 H 3.379660 5.139464 5.008725 9.885164 6.130624 45 H 2.556774 3.927359 3.540326 8.132680 4.485839 46 H 2.766980 4.796048 4.187497 8.573704 5.083854 47 H 2.690402 4.482080 4.395360 9.435927 5.582073 48 H 3.436364 5.706835 5.403154 10.241442 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790702 2.428524 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036260 9.077170 9.030880 7.922160 6.712047 27 C 8.697867 9.605003 9.358670 8.136350 7.052405 28 C 10.081114 10.988209 10.717049 9.472533 8.413233 29 C 10.846586 11.853361 11.708250 10.518031 9.377292 30 C 10.332271 11.439212 11.457122 10.361456 9.131468 31 C 8.978949 10.109904 10.189646 9.146674 7.884838 32 H 7.950984 8.403057 8.135545 7.371992 6.861335 33 H 9.105891 10.073202 10.138300 9.240135 8.181457 34 H 5.102804 5.998487 5.846029 4.729619 3.535356 35 H 6.804425 8.074361 8.403163 7.546263 6.171287 36 H 2.932184 4.252800 5.275717 5.289040 4.291997 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247259 9.039763 8.662339 7.388253 6.405637 42 H 11.923643 12.919309 12.745115 11.534183 10.415447 43 H 11.065152 12.224292 12.324939 11.274815 10.012107 44 H 7.095098 8.253839 8.567159 7.791021 6.554657 45 H 5.426172 6.526757 6.825632 6.107263 4.917479 46 H 6.440607 7.428212 7.307454 6.150563 4.919980 47 H 6.779515 7.936335 8.091866 7.127196 5.814819 48 H 7.831912 8.934951 8.934948 7.822157 6.539944 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626959 5.615411 6.434894 7.196434 7.206170 33 H 3.175278 3.709774 4.123672 4.110918 3.623975 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059986 4.106896 36 H 7.302168 8.312332 9.600642 10.033416 9.220820 37 H 8.340633 9.143671 10.514304 11.166363 10.527555 38 H 10.055493 10.628998 12.014575 12.850468 12.390210 39 H 8.144269 8.173417 9.454860 10.592525 10.577959 40 H 5.893171 6.116866 7.454679 8.467407 8.313506 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996116 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324186 3.653388 4.731834 5.436318 5.219646 47 H 4.007287 4.726377 5.636930 5.956818 5.402242 48 H 2.666389 3.192215 3.926271 4.231996 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470689 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042237 4.992271 0.000000 35 H 2.835494 7.123683 4.774895 3.474305 0.000000 36 H 7.861099 8.762350 8.544070 5.215457 5.207899 37 H 9.150491 8.406343 9.278391 5.631146 6.818185 38 H 11.044659 9.158192 10.911161 7.021968 8.942640 39 H 9.440859 7.425886 9.519194 5.018958 8.084042 40 H 7.126630 6.496818 7.598633 2.751841 5.630520 41 H 3.369662 5.280046 4.272462 3.172681 4.523886 42 H 3.390750 7.977489 4.877993 6.933499 6.066760 43 H 2.136516 7.994198 4.119916 6.556854 4.579253 44 H 2.813419 5.156332 2.673255 3.645018 2.556159 45 H 4.109558 4.603399 3.784961 2.558643 3.023081 46 H 4.246823 7.427317 6.271343 2.645505 3.063039 47 H 4.425966 8.601981 6.839906 3.873589 2.512080 48 H 3.062084 7.887287 5.749839 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312183 0.000000 38 H 4.712168 2.456459 0.000000 39 H 6.302971 4.960223 4.307014 0.000000 40 H 4.764223 4.301340 4.959152 2.472219 0.000000 41 H 8.207645 8.803776 10.085484 7.323718 5.425339 42 H 11.096164 12.249408 13.921801 11.567055 9.485215 43 H 9.734936 11.177490 13.144208 11.543320 9.235536 44 H 6.030344 7.107061 9.061093 8.306170 6.113446 45 H 4.832717 5.528819 7.345019 6.678457 4.606737 46 H 5.806965 6.876208 8.453113 6.377266 4.041465 47 H 5.372191 6.965004 8.865018 7.545875 5.158526 48 H 6.702986 8.111894 9.923972 8.087147 5.702619 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494501 6.390403 6.054175 4.766646 4.410674 47 H 4.896083 6.869826 5.981177 4.904669 4.824809 48 H 3.557384 5.128042 4.538493 4.413755 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608232493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000034 0.000009 -0.000015 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2865 2405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000109 0.000000739 0.000000382 2 9 0.000000332 0.000001122 0.000000679 3 9 -0.000000479 0.000000299 -0.000000122 4 8 -0.000000160 -0.000000067 -0.000000023 5 7 0.000000746 -0.000000397 0.000000534 6 7 0.000000563 -0.000000473 0.000000024 7 7 0.000001356 -0.000000534 0.000000459 8 7 -0.000000087 0.000000062 -0.000000105 9 7 -0.000000411 -0.000002077 -0.000001178 10 6 0.000000988 -0.000000706 0.000000126 11 6 0.000000846 -0.000000219 0.000000475 12 6 0.000000578 0.000000349 0.000000380 13 6 -0.000000045 0.000000208 0.000000215 14 6 -0.000000154 0.000000688 0.000000165 15 6 -0.000000728 0.000000854 -0.000000018 16 6 -0.000000296 0.000000468 0.000000206 17 6 -0.000000059 0.000000294 0.000000171 18 6 -0.000000155 0.000000017 -0.000000199 19 6 -0.000000292 -0.000001761 -0.000000900 20 6 -0.000000178 -0.000000474 -0.000000401 21 6 -0.000000049 -0.000000659 -0.000000197 22 6 -0.000000258 -0.000000985 -0.000000470 23 6 -0.000000203 -0.000001357 -0.000000784 24 6 -0.000000424 -0.000001136 -0.000000828 25 6 -0.000000417 -0.000000683 -0.000000623 26 6 -0.000000044 0.000000535 0.000000190 27 6 -0.000000246 0.000000306 0.000000055 28 6 -0.000000276 0.000000555 -0.000000041 29 6 -0.000000142 0.000000878 0.000000354 30 6 0.000000047 0.000001089 0.000000609 31 6 0.000000116 0.000000928 0.000000393 32 1 0.000001048 -0.000001179 0.000000076 33 1 0.000000918 0.000000221 0.000000554 34 1 -0.000000154 -0.000000111 -0.000000240 35 1 -0.000000022 0.000000959 0.000000417 36 1 -0.000000011 0.000000334 0.000000129 37 1 0.000000156 -0.000000487 -0.000000111 38 1 0.000000023 -0.000001186 -0.000000488 39 1 -0.000000602 -0.000001334 -0.000000985 40 1 -0.000000500 -0.000000608 -0.000000547 41 1 -0.000000354 0.000000017 -0.000000167 42 1 -0.000000180 0.000001033 0.000000359 43 1 0.000000204 0.000001396 0.000000731 44 1 0.000000666 0.000000463 0.000000653 45 1 0.000000557 0.000000034 0.000000281 46 1 -0.000000808 0.000000536 -0.000000217 47 1 -0.000000803 0.000001063 0.000000003 48 1 -0.000000717 0.000000986 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000618 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 0.000000053 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= 2.50D-11 DEPred=-2.48D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.96313334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729645D-03 Quartic linear search produced a step of -0.76203. Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 -0.00000 0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 -0.00000 0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 -0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 -0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 -0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 -0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 -0.00000 0.00000 2.49785 R11 2.56660 -0.00000 -0.00000 0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 -0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 -0.00000 0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 0.00000 2.93693 R19 2.06186 -0.00000 -0.00000 0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 -0.00000 0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 -0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 -0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R34 2.65064 0.00000 -0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 -0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 -0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R42 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 -0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 -0.00000 0.00000 2.04610 R47 2.61981 -0.00000 -0.00000 0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 0.00000 1.56435 A2 1.85589 0.00000 -0.00000 0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 -0.00000 0.00000 -0.00000 1.91335 A4 2.11229 -0.00000 -0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 -0.00000 0.00000 1.78784 A7 1.78491 -0.00000 -0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 -0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 -0.00000 0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 0.00000 2.14612 A14 2.20849 -0.00000 -0.00000 0.00000 0.00000 2.20849 A15 1.96964 -0.00000 -0.00000 0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 0.00000 -0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 -0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 -0.00000 0.00000 0.00000 1.89466 A21 1.91730 -0.00000 -0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 -0.00000 0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A25 1.91549 -0.00000 -0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 -0.00000 0.00000 0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A29 1.88425 0.00000 -0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 -0.00000 0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 -0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 -0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 -0.00000 0.00000 1.93113 A36 1.89613 0.00000 -0.00000 0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 -0.00000 0.00000 0.00000 1.89614 A38 1.88898 -0.00000 -0.00000 0.00000 0.00000 1.88898 A39 1.98196 0.00000 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0.00491 -0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12903 D102 0.01328 -0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 -0.00000 0.00000 0.00034 D104 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 0.00000 -0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 -0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 -0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 -0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 -0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.555933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979610 6.699428 2 9 0 -1.992930 10.817312 2.789998 3 9 0 2.391720 9.344666 -0.041142 4 8 0 1.083764 8.428166 4.480960 5 7 0 1.110813 11.214836 5.090538 6 7 0 2.125975 10.941476 5.938239 7 7 0 2.680511 12.652103 4.565143 8 7 0 -0.489387 7.380084 6.492348 9 7 0 3.766340 4.199556 11.972099 10 6 0 3.039764 11.828155 5.583333 11 6 0 1.458931 12.232368 4.281677 12 6 0 -0.109656 10.439076 5.114306 13 6 0 -0.053142 9.196324 4.182761 14 6 0 -1.352562 8.344645 4.379812 15 6 0 -1.369930 7.119547 3.456023 16 6 0 -1.475389 7.895773 5.810366 17 6 0 -2.183654 7.277691 8.054407 18 6 0 -0.864063 7.030351 7.772209 19 6 0 2.981160 4.681604 11.262025 20 6 0 0.123595 6.433526 8.681911 21 6 0 -0.110605 6.362698 10.063657 22 6 0 0.820009 5.786804 10.912808 23 6 0 2.016299 5.273469 10.389817 24 6 0 2.265868 5.345470 9.012165 25 6 0 1.325428 5.920774 8.171875 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188583 9.284524 1.974888 28 6 0 1.303366 9.709071 0.659849 29 6 0 0.339648 10.492823 0.044272 30 6 0 -0.778891 10.860404 0.785716 31 6 0 -0.891561 10.436085 2.100024 32 1 0 3.997559 11.885212 6.083320 33 1 0 0.800413 12.633038 3.523722 34 1 0 0.898004 7.980131 5.330226 35 1 0 -2.210838 8.979664 4.144131 36 1 0 -2.733847 7.070079 8.960992 37 1 0 -1.020692 6.776053 10.485697 38 1 0 0.630816 5.739498 11.979772 39 1 0 3.190794 4.948431 8.607667 40 1 0 1.513905 5.969621 7.105310 41 1 0 1.961101 8.671646 2.422042 42 1 0 0.462831 10.805713 -0.986428 43 1 0 -1.565316 11.471704 0.356967 44 1 0 -0.941792 11.087785 4.836458 45 1 0 -0.251486 10.115234 6.146727 46 1 0 -0.490347 6.497009 3.635663 47 1 0 -2.265414 6.519779 3.637635 48 1 0 -1.371619 7.427553 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447148 3.883778 5.610027 2.852691 0.000000 6 N 5.939278 5.185771 6.194628 3.086518 1.350509 7 N 7.633127 5.325284 5.678063 4.516451 2.192197 8 N 2.556047 5.270918 7.405866 2.760247 4.385321 9 N 9.349189 12.699404 13.140764 9.010800 10.179482 10 C 7.219417 5.844017 6.182427 4.074444 2.083232 11 C 6.595978 4.017815 5.281637 3.827848 1.345665 12 C 4.088685 3.015326 5.833803 2.422630 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715532 3.808567 5.597440 2.963713 5.059359 16 C 1.737195 4.233895 7.161981 2.932580 4.268814 17 C 1.714619 6.346597 9.525983 4.976861 5.927828 18 C 2.543212 6.359075 8.775228 4.071884 5.348028 19 C 8.188817 11.582906 12.241453 7.976194 9.179791 20 C 3.982842 7.642768 9.471578 4.748527 6.060815 21 C 4.699232 8.734578 10.828699 6.071176 7.054574 22 C 6.073791 9.959853 11.624013 6.958091 7.965358 23 C 6.764639 10.225720 11.203593 6.762863 8.012621 24 C 6.297182 9.316318 9.898069 5.606443 7.152815 25 C 4.981852 7.997012 8.961789 4.468587 6.129257 26 C 5.268034 2.374853 3.627100 2.359879 3.018031 27 C 6.424979 3.624343 2.348518 2.650421 3.665982 28 C 7.595435 4.078148 1.344878 4.036066 4.683525 29 C 7.844186 3.617350 2.352990 4.949820 5.155658 30 C 6.931966 2.343692 3.610253 4.800010 4.714668 31 C 5.611591 1.354404 4.068872 3.688158 3.682272 32 H 8.007328 6.918984 6.822179 4.796762 3.125431 33 H 6.776539 3.411448 5.104302 4.321752 2.136015 34 H 4.098934 4.781198 5.739751 0.978006 3.250547 35 H 2.845899 2.293057 6.231635 3.357381 4.114007 36 H 2.448586 7.257539 10.605828 6.040632 6.851338 37 H 4.423416 8.746474 11.360311 6.573818 7.304372 38 H 6.770046 10.822208 12.672821 7.979115 8.813130 39 H 7.122443 9.754999 9.734849 5.794638 7.480931 40 H 4.926432 7.376985 7.951935 3.621695 5.633299 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125094 43 H 7.374416 2.555528 4.510091 5.769582 5.443744 44 H 4.150511 2.316473 6.159688 3.361969 2.072170 45 H 3.497450 3.846189 6.772742 2.721006 2.044631 46 H 4.208453 4.651658 5.471230 2.630916 5.190209 47 H 3.463493 4.388795 6.572844 3.945900 5.962666 48 H 4.611366 3.467376 4.882062 3.365831 5.263456 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446438 0.000000 9 N 9.195203 11.291039 7.632473 0.000000 10 C 1.321805 1.358184 5.750353 9.976962 0.000000 11 C 2.203530 1.322417 5.676943 11.357499 2.087278 12 C 2.435019 3.603345 3.376482 10.049093 3.473956 13 C 3.297849 4.422836 2.970393 10.011489 4.295836 14 C 4.612206 5.903746 2.477550 10.051255 5.733745 15 C 5.743682 6.945890 3.172145 10.364900 6.792778 16 C 4.718313 6.437760 1.305080 8.894082 5.991809 17 C 6.039404 8.044835 2.306741 7.760519 7.355068 18 C 5.253635 7.379253 1.378673 6.862442 6.561248 19 C 8.261963 10.414771 6.486625 1.163221 9.128207 20 C 5.644367 7.883927 2.462906 5.393102 6.870754 21 C 6.556415 8.807985 3.732666 4.832395 7.737529 22 C 7.281657 9.533449 4.877861 3.510316 8.356347 23 C 7.207973 9.424024 5.089848 2.592209 8.192294 24 C 6.386225 8.563575 4.252124 3.510803 7.374348 25 C 5.553149 7.756002 2.871229 4.833460 6.673579 26 C 4.022951 4.382452 4.426896 11.345026 4.658967 27 C 4.396855 4.502872 5.181691 11.508516 4.787254 28 C 5.482417 5.080284 6.531171 12.821388 5.634384 29 C 6.175039 5.529955 7.207922 13.914758 6.305152 30 C 5.915514 5.427864 6.690448 13.789894 6.207720 31 C 4.908445 4.873114 5.365948 12.571722 5.433840 32 H 2.101074 2.151185 6.371513 9.685065 1.081949 33 H 3.232397 2.149346 6.170077 12.300220 3.147146 34 H 3.262998 5.058656 1.906683 8.163000 4.411178 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909604 8.932958 3.350806 7.717454 8.208681 37 H 6.923268 9.125778 4.073570 5.635902 8.126759 38 H 8.111486 10.342247 5.835940 3.493278 9.153644 39 H 6.646523 8.714869 4.891956 3.494492 7.516648 40 H 5.143542 7.243547 2.525531 5.647320 6.242362 41 H 4.188431 4.577606 4.923456 10.698694 4.595740 42 H 7.122885 6.256772 8.280927 14.915693 7.130759 43 H 6.712479 6.093368 7.452643 14.704489 6.974864 44 H 3.262901 3.954969 4.085792 10.978687 4.118101 45 H 2.525562 4.187328 2.767147 9.223510 3.752844 46 H 5.648034 6.985947 2.990063 9.638145 6.684028 47 H 6.642927 7.932706 3.470415 10.546505 7.753032 48 H 6.086543 6.954892 4.179174 11.326854 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543803 1.566103 0.000000 15 C 5.901280 3.918860 2.564192 1.534455 0.000000 16 C 5.454648 2.969531 2.522562 1.504346 2.481245 17 C 7.214620 4.789574 4.817664 3.915578 4.672504 18 C 6.681399 4.387822 4.270032 3.670743 4.346644 19 C 10.395021 8.971960 8.927803 8.919857 9.263326 20 C 7.400794 5.369045 5.282674 4.933505 5.478243 21 C 8.387357 6.411937 6.528222 6.146272 6.769013 22 C 9.269596 7.492031 7.594785 7.344566 7.885156 23 C 9.276115 7.683371 7.628822 7.543308 7.934232 24 C 8.393928 6.839681 6.597729 6.598998 6.872925 25 C 7.415369 5.641210 5.342539 5.237034 5.562488 26 C 3.319379 2.518484 1.525002 2.538029 2.997901 27 C 3.752885 3.588085 2.534632 3.622768 3.664270 28 C 4.416884 4.729875 3.809715 4.770088 4.655184 29 C 4.715339 5.090188 4.354571 5.125930 5.093299 30 C 4.371713 4.400237 3.851725 4.424440 4.633991 31 C 3.675739 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460886 5.220193 6.637872 7.643572 33 H 1.081054 2.858610 3.601928 4.874270 5.925669 34 H 4.415384 2.666160 1.923663 2.470061 3.065414 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131703 5.747479 5.876954 4.951734 5.671631 37 H 8.626110 6.565026 6.820621 6.312880 7.046721 38 H 10.104642 8.352781 8.556333 8.275262 8.863510 39 H 8.646922 7.296828 6.938840 7.074680 7.214803 40 H 6.870075 5.155198 4.626937 4.613644 4.791256 41 H 4.048353 3.828854 2.726278 3.862662 3.817577 42 H 5.548017 6.138495 5.438463 6.176491 6.056584 43 H 5.012787 5.081097 4.701141 5.099711 5.346363 44 H 2.716859 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733009 4.179108 46 H 6.091910 4.227435 2.788686 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883052 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452344 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545499 4.944596 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762855 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903098 11.853124 8.744972 29 C 6.579276 8.992575 8.553283 12.906813 9.546381 30 C 5.875479 8.224540 7.967913 12.730616 9.097342 31 C 4.534389 6.862918 6.616152 11.491487 7.769959 32 H 6.778147 7.957502 7.075125 8.929951 7.175037 33 H 5.731465 7.623090 7.225664 11.307621 8.093142 34 H 2.422941 4.172673 3.157569 7.099722 3.771669 35 H 2.119445 4.264705 4.333194 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607637 2.940758 37 H 4.829001 2.741404 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883557 4.634031 2.675960 3.408626 40 H 3.784550 4.035317 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897215 42 H 7.643354 10.059201 9.629524 13.923767 10.616397 43 H 6.521881 8.787644 8.671977 13.627039 9.876252 44 H 3.379669 5.139478 5.008737 9.885171 6.130635 45 H 2.556773 3.927362 3.540332 8.132688 4.485847 46 H 2.766981 4.796046 4.187498 8.573707 5.083855 47 H 2.690401 4.482075 4.395358 9.435928 5.582072 48 H 3.436364 5.706833 5.403154 10.241445 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036276 9.077183 9.030880 7.922146 6.712032 27 C 8.697881 9.605015 9.358670 8.136335 7.052389 28 C 10.081127 10.988220 10.717048 9.472518 8.413217 29 C 10.846601 11.853373 11.708250 10.518017 9.377278 30 C 10.332287 11.439226 11.457123 10.361444 9.131454 31 C 8.978966 10.109919 10.189648 9.146662 7.884825 32 H 7.950991 8.403057 8.135506 7.371913 6.861259 33 H 9.105925 10.073227 10.138288 9.240087 8.181410 34 H 5.102818 5.998499 5.846030 4.729605 3.535338 35 H 6.804431 8.074366 8.403164 7.546259 6.171282 36 H 2.932176 4.252796 5.275722 5.289050 4.292007 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247271 9.039774 8.662337 7.388237 6.405619 42 H 11.923657 12.919321 12.745114 11.534169 10.415432 43 H 11.065169 12.224306 12.324941 11.274803 10.012094 44 H 7.095134 8.253870 8.567168 7.791007 6.554640 45 H 5.426207 6.526787 6.825639 6.107246 4.917457 46 H 6.440602 7.428208 7.307457 6.150573 4.919991 47 H 6.779501 7.936324 8.091867 7.127208 5.814834 48 H 7.831909 8.934950 8.934951 7.822164 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615437 6.434928 7.196469 7.206199 33 H 3.175252 3.709731 4.123628 4.110887 3.623963 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340662 9.143697 10.514330 11.166390 10.527584 38 H 10.055514 10.629017 12.014595 12.850488 12.390231 39 H 8.144244 8.173389 9.454833 10.592499 10.577936 40 H 5.893140 6.116833 7.454648 8.467379 8.313479 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997353 4.938183 4.996111 4.060388 45 H 3.463058 4.490892 5.717373 6.142635 5.438186 46 H 3.324183 3.653384 4.731830 5.436314 5.219643 47 H 4.007286 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192215 3.926271 4.231995 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042227 4.992246 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861100 8.762324 8.544086 5.215457 5.207898 37 H 9.150521 8.406383 9.278459 5.631171 6.818197 38 H 11.044681 9.158215 10.911207 7.021986 8.942647 39 H 9.440836 7.425774 9.519117 5.018935 8.084034 40 H 7.126602 6.496708 7.598550 2.751801 5.630511 41 H 3.369662 5.280069 4.272414 3.172680 4.523886 42 H 3.390750 7.977528 4.877963 6.933499 6.066762 43 H 2.136516 7.994228 4.119916 6.556854 4.579255 44 H 2.813416 5.156330 2.673268 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558646 3.023073 46 H 4.246820 7.427318 6.271319 2.645508 3.063039 47 H 4.425966 8.601980 6.839897 3.873590 2.512080 48 H 3.062081 7.887298 5.749821 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312160 0.000000 38 H 4.712159 2.456457 0.000000 39 H 6.302983 4.960223 4.307014 0.000000 40 H 4.764238 4.301340 4.959151 2.472217 0.000000 41 H 8.207644 8.803800 10.085502 7.323689 5.425304 42 H 11.096165 12.249435 13.921821 11.567030 9.485187 43 H 9.734938 11.177520 13.144230 11.543298 9.235511 44 H 6.030356 7.107121 9.061137 8.306139 6.113407 45 H 4.832719 5.528877 7.345062 6.678426 4.606690 46 H 5.806964 6.876199 8.453105 6.377281 4.041487 47 H 5.372187 6.964982 8.865001 7.545896 5.158556 48 H 6.702983 8.111890 9.923969 8.087156 5.702631 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494498 6.390399 6.054172 4.766649 4.410675 47 H 4.896082 6.869825 5.981177 4.904674 4.824805 48 H 3.557386 5.128041 4.538491 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1611134399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-11457.chk" B after Tr= -0.000017 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000031 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2422 2242. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 0.000000763 0.000000362 2 9 0.000000319 0.000001124 0.000000680 3 9 -0.000000488 0.000000310 -0.000000128 4 8 -0.000000166 -0.000000054 -0.000000141 5 7 0.000000687 -0.000000142 0.000000246 6 7 0.000000854 -0.000000682 0.000000228 7 7 0.000000989 -0.000000553 0.000000339 8 7 -0.000000099 0.000000069 -0.000000007 9 7 -0.000000391 -0.000002091 -0.000001153 10 6 0.000000976 -0.000000790 0.000000162 11 6 0.000000999 -0.000000039 0.000000509 12 6 0.000000492 0.000000169 0.000000377 13 6 0.000000077 0.000000304 0.000000216 14 6 -0.000000212 0.000000628 0.000000174 15 6 -0.000000672 0.000000850 -0.000000004 16 6 -0.000000277 0.000000542 0.000000088 17 6 -0.000000007 0.000000276 0.000000057 18 6 -0.000000136 -0.000000053 -0.000000000 19 6 -0.000000302 -0.000001762 -0.000000935 20 6 -0.000000205 -0.000000468 -0.000000356 21 6 -0.000000010 -0.000000563 -0.000000338 22 6 -0.000000150 -0.000001020 -0.000000486 23 6 -0.000000313 -0.000001303 -0.000000755 24 6 -0.000000456 -0.000001139 -0.000000872 25 6 -0.000000460 -0.000000786 -0.000000563 26 6 -0.000000006 0.000000525 0.000000224 27 6 -0.000000207 0.000000322 -0.000000004 28 6 -0.000000297 0.000000527 0.000000055 29 6 -0.000000125 0.000000884 0.000000336 30 6 0.000000073 0.000001098 0.000000536 31 6 0.000000078 0.000000942 0.000000445 32 1 0.000001057 -0.000001180 0.000000077 33 1 0.000000961 0.000000167 0.000000654 34 1 -0.000000186 -0.000000152 -0.000000147 35 1 -0.000000045 0.000000955 0.000000401 36 1 0.000000034 0.000000297 0.000000147 37 1 0.000000168 -0.000000434 -0.000000110 38 1 0.000000048 -0.000001163 -0.000000488 39 1 -0.000000621 -0.000001366 -0.000000964 40 1 -0.000000524 -0.000000619 -0.000000568 41 1 -0.000000363 0.000000026 -0.000000178 42 1 -0.000000181 0.000001029 0.000000365 43 1 0.000000191 0.000001398 0.000000740 44 1 0.000000653 0.000000455 0.000000590 45 1 0.000000553 0.000000097 0.000000365 46 1 -0.000000816 0.000000538 -0.000000220 47 1 -0.000000819 0.000001061 0.000000004 48 1 -0.000000716 0.000001001 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000023 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= -1.73D-11 DEPred=-2.56D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.24763824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 -0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 0.00000 0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 -0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.558271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699423 2 9 0 -1.992926 10.817311 2.790001 3 9 0 2.391727 9.344673 -0.041137 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110809 11.214839 5.090537 6 7 0 2.125987 10.941475 5.938217 7 7 0 2.680486 12.652129 4.565141 8 7 0 -0.489386 7.380079 6.492347 9 7 0 3.766334 4.199551 11.972102 10 6 0 3.039762 11.828168 5.583312 11 6 0 1.458905 12.232389 4.281687 12 6 0 -0.109654 10.439070 5.114311 13 6 0 -0.053139 9.196321 4.182763 14 6 0 -1.352559 8.344641 4.379811 15 6 0 -1.369923 7.119544 3.456021 16 6 0 -1.475387 7.895767 5.810364 17 6 0 -2.183656 7.277684 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981154 4.681599 11.262027 20 6 0 0.123593 6.433522 8.681911 21 6 0 -0.110592 6.362728 10.063660 22 6 0 0.820021 5.786834 10.912813 23 6 0 2.016295 5.273465 10.389819 24 6 0 2.265850 5.345433 9.012162 25 6 0 1.325412 5.920737 8.171871 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188588 9.284527 1.974892 28 6 0 1.303372 9.709077 0.659854 29 6 0 0.339655 10.492829 0.044277 30 6 0 -0.778885 10.860407 0.785721 31 6 0 -0.891556 10.436086 2.100028 32 1 0 3.997564 11.885225 6.083284 33 1 0 0.800372 12.633064 3.523748 34 1 0 0.898006 7.980126 5.330226 35 1 0 -2.210835 8.979659 4.144128 36 1 0 -2.733849 7.070067 8.960987 37 1 0 -1.020665 6.776112 10.485702 38 1 0 0.630840 5.739555 11.979780 39 1 0 3.190763 4.948368 8.607662 40 1 0 1.513877 5.969560 7.105303 41 1 0 1.961106 8.671648 2.422045 42 1 0 0.462838 10.805721 -0.986422 43 1 0 -1.565310 11.471708 0.356972 44 1 0 -0.941796 11.087775 4.836468 45 1 0 -0.251477 10.115227 6.146732 46 1 0 -0.490340 6.497006 3.635662 47 1 0 -2.265406 6.519775 3.637629 48 1 0 -1.371609 7.427551 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927682 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447151 3.883769 5.610022 2.852698 0.000000 6 N 5.939294 5.185761 6.194600 3.086513 1.350509 7 N 7.633129 5.325265 5.678067 4.516469 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385326 9 N 9.349188 12.699402 13.140767 9.010800 10.179491 10 C 7.219429 5.844002 6.182404 4.074449 2.083232 11 C 6.595974 4.017799 5.281654 3.827869 1.345665 12 C 4.088684 3.015327 5.833803 2.422631 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715533 3.808569 5.597439 2.963710 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346596 9.525984 4.976861 5.927833 18 C 2.543211 6.359073 8.775229 4.071884 5.348034 19 C 8.188816 11.582904 12.241455 7.976194 9.179799 20 C 3.982842 7.642765 9.471578 4.748526 6.060822 21 C 4.699233 8.734564 10.828690 6.071165 7.054556 22 C 6.073791 9.959842 11.624006 6.958082 7.965344 23 C 6.764638 10.225718 11.203594 6.762863 8.012629 24 C 6.297180 9.316325 9.898081 5.606454 7.152845 25 C 4.981850 7.997020 8.961801 4.468601 6.129290 26 C 5.268034 2.374853 3.627100 2.359879 3.018026 27 C 6.424979 3.624343 2.348518 2.650421 3.665978 28 C 7.595435 4.078148 1.344878 4.036066 4.683519 29 C 7.844185 3.617350 2.352990 4.949820 5.155649 30 C 6.931965 2.343692 3.610253 4.800010 4.714659 31 C 5.611590 1.354404 4.068872 3.688158 3.682264 32 H 8.007345 6.918968 6.822144 4.796763 3.125431 33 H 6.776527 3.411431 5.104345 4.321779 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250555 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257539 10.605829 6.040633 6.851344 37 H 4.423417 8.746451 11.360294 6.573798 7.304334 38 H 6.770047 10.822190 12.672808 7.979100 8.813103 39 H 7.122440 9.755014 9.734869 5.794658 7.480979 40 H 4.926428 7.377004 7.951957 3.621725 5.633357 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125086 43 H 7.374415 2.555528 4.510091 5.769582 5.443733 44 H 4.150501 2.316474 6.159693 3.361969 2.072169 45 H 3.497456 3.846194 6.772740 2.721003 2.044632 46 H 4.208452 4.651660 5.471231 2.630913 5.190211 47 H 3.463494 4.388797 6.572843 3.945898 5.962667 48 H 4.611367 3.467379 4.882060 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453176 6.446450 0.000000 9 N 9.195219 11.291068 7.632472 0.000000 10 C 1.321805 1.358184 5.750367 9.976991 0.000000 11 C 2.203530 1.322417 5.676950 11.357517 2.087277 12 C 2.435020 3.603345 3.376478 10.049089 3.473956 13 C 3.297843 4.422841 2.970392 10.011488 4.295834 14 C 4.612207 5.903749 2.477550 10.051255 5.733747 15 C 5.743678 6.945895 3.172145 10.364899 6.792778 16 C 4.718323 6.437766 1.305080 8.894081 5.991819 17 C 6.039423 8.044842 2.306741 7.760518 7.355086 18 C 5.253651 7.379265 1.378673 6.862441 6.561266 19 C 8.261980 10.414799 6.486625 1.163221 9.128236 20 C 5.644384 7.883944 2.462905 5.393102 6.870775 21 C 6.556408 8.807973 3.732662 4.832395 7.737524 22 C 7.281653 9.533444 4.877858 3.510317 8.356348 23 C 7.207990 9.424049 5.089847 2.592209 8.192321 24 C 6.386265 8.563628 4.252127 3.510803 7.374402 25 C 5.553192 7.756054 2.871232 4.833460 6.673633 26 C 4.022934 4.382450 4.426895 11.345026 4.658954 27 C 4.396833 4.502876 5.181691 11.508517 4.787238 28 C 5.482392 5.080282 6.531171 12.821389 5.634362 29 C 6.175014 5.529944 7.207921 13.914758 6.305126 30 C 5.915494 5.427847 6.690447 13.789893 6.207697 31 C 4.908429 4.873101 5.365947 12.571721 5.433822 32 H 2.101074 2.151185 6.371530 9.685104 1.081949 33 H 3.232397 2.149346 6.170082 12.300234 3.147145 34 H 3.263001 5.058676 1.906683 8.163000 4.411190 35 H 5.086797 6.131012 3.322074 10.947747 6.144430 36 H 6.909626 8.932967 3.350806 7.717452 8.208702 37 H 6.923242 9.125740 4.073563 5.635904 8.126731 38 H 8.111469 10.342225 5.835936 3.493278 9.153629 39 H 6.646579 8.714947 4.891961 3.494491 7.516724 40 H 5.143609 7.243627 2.525539 5.647320 6.242441 41 H 4.188408 4.577619 4.923456 10.698695 4.595729 42 H 7.122859 6.256759 8.280927 14.915694 7.130732 43 H 6.712460 6.093346 7.452642 14.704488 6.974839 44 H 3.262905 3.954965 4.085782 10.978679 4.118102 45 H 2.525569 4.187327 2.767143 9.223501 3.752847 46 H 5.648029 6.985958 2.990062 9.638143 6.684029 47 H 6.642926 7.932710 3.470416 10.546505 7.753033 48 H 6.086533 6.954893 4.179174 11.326852 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393194 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901286 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214620 4.789572 4.817663 3.915578 4.672505 18 C 6.681404 4.387818 4.270030 3.670743 4.346645 19 C 10.395038 8.971956 8.927801 8.919857 9.263325 20 C 7.400802 5.369040 5.282672 4.933504 5.478243 21 C 8.387339 6.411913 6.528208 6.146267 6.769017 22 C 9.269584 7.492011 7.594774 7.344562 7.885159 23 C 9.276129 7.683366 7.628820 7.543307 7.934232 24 C 8.393969 6.839693 6.597738 6.599001 6.872920 25 C 7.415410 5.641226 5.342550 5.237037 5.562483 26 C 3.319385 2.518484 1.525002 2.538029 2.997902 27 C 3.752901 3.588085 2.534632 3.622768 3.664270 28 C 4.416896 4.729875 3.809715 4.770087 4.655184 29 C 4.715341 5.090188 4.354571 5.125930 5.093300 30 C 4.371707 4.400237 3.851725 4.424440 4.633993 31 C 3.675732 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637874 7.643569 33 H 1.081054 2.858609 3.601942 4.874273 5.925680 34 H 4.415402 2.666159 1.923663 2.470062 3.065413 35 H 4.905728 2.736074 2.168891 1.093359 2.154217 36 H 8.131703 5.747478 5.876954 4.951734 5.671631 37 H 8.626066 6.564987 6.820598 6.312871 7.046726 38 H 10.104614 8.352751 8.556316 8.275257 8.863515 39 H 8.646985 7.296853 6.938857 7.074685 7.214795 40 H 6.870142 5.155233 4.626961 4.613650 4.791245 41 H 4.048376 3.828854 2.726278 3.862662 3.817576 42 H 5.548018 6.138495 5.438463 6.176491 6.056585 43 H 5.012775 5.081098 4.701141 5.099711 5.346365 44 H 2.716853 1.091089 2.189667 2.811058 4.223244 45 H 3.299420 1.091275 2.177361 2.733014 4.179110 46 H 6.091922 4.227434 2.788685 2.170468 1.092470 47 H 6.849764 4.710492 3.514996 2.171235 1.092975 48 H 5.883058 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610882 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545501 4.944593 3.764676 2.452392 2.425339 25 C 4.161964 3.764128 2.486919 3.718334 1.402660 26 C 3.865288 6.247887 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862917 6.616150 11.491486 7.769957 32 H 6.778160 7.957526 7.075149 8.929988 7.175066 33 H 5.731464 7.623081 7.225663 11.307633 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940757 37 H 4.828995 2.741411 2.729874 4.583036 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675959 3.408626 40 H 3.784554 4.035310 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787642 8.671976 13.627038 9.876251 44 H 3.379661 5.139467 5.008726 9.885163 6.130624 45 H 2.556775 3.927363 3.540328 8.132679 4.485840 46 H 2.766980 4.796046 4.187497 8.573706 5.083854 47 H 2.690402 4.482077 4.395359 9.435928 5.582073 48 H 3.436364 5.706834 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036264 9.077173 9.030880 7.922156 6.712043 27 C 8.697871 9.605006 9.358670 8.136346 7.052401 28 C 10.081117 10.988212 10.717048 9.472529 8.413228 29 C 10.846589 11.853363 11.708250 10.518027 9.377288 30 C 10.332275 11.439216 11.457122 10.361453 9.131464 31 C 8.978953 10.109908 10.189646 9.146670 7.884835 32 H 7.950994 8.403065 8.135541 7.371976 6.861320 33 H 9.105900 10.073209 10.138298 9.240124 8.181446 34 H 5.102807 5.998490 5.846029 4.729615 3.535351 35 H 6.804426 8.074362 8.403163 7.546262 6.171285 36 H 2.932183 4.252800 5.275719 5.289043 4.292000 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247262 9.039766 8.662338 7.388249 6.405632 42 H 11.923646 12.919312 12.745114 11.534179 10.415443 43 H 11.065156 12.224295 12.324939 11.274811 10.012103 44 H 7.095104 8.253844 8.567158 7.791015 6.554650 45 H 5.426179 6.526762 6.825630 6.107255 4.917470 46 H 6.440606 7.428211 7.307455 6.150566 4.919983 47 H 6.779511 7.936332 8.091867 7.127200 5.814824 48 H 7.831911 8.934951 8.934950 7.822160 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626960 5.615413 6.434896 7.196436 7.206171 33 H 3.175273 3.709767 4.123664 4.110912 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002186 5.059986 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340640 9.143677 10.514310 11.166370 10.527562 38 H 10.055498 10.629003 12.014580 12.850473 12.390215 39 H 8.144262 8.173409 9.454853 10.592518 10.577953 40 H 5.893163 6.116857 7.454671 8.467400 8.313499 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996117 4.060393 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653386 4.731832 5.436316 5.219645 47 H 4.007286 4.726376 5.636929 5.956818 5.402242 48 H 2.666389 3.192214 3.926270 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470690 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042237 4.992267 0.000000 35 H 2.835494 7.123683 4.774894 3.474305 0.000000 36 H 7.861100 8.762353 8.544075 5.215458 5.207899 37 H 9.150498 8.406363 9.278409 5.631153 6.818188 38 H 11.044664 9.158207 10.911173 7.021973 8.942642 39 H 9.440852 7.425860 9.519176 5.018951 8.084040 40 H 7.126623 6.496793 7.598613 2.751830 5.630518 41 H 3.369662 5.280048 4.272455 3.172680 4.523885 42 H 3.390750 7.977491 4.877987 6.933499 6.066760 43 H 2.136516 7.994199 4.119912 6.556854 4.579254 44 H 2.813420 5.156332 2.673257 3.645018 2.556159 45 H 4.109558 4.603398 3.784962 2.558642 3.023081 46 H 4.246823 7.427317 6.271338 2.645506 3.063039 47 H 4.425966 8.601981 6.839903 3.873589 2.512080 48 H 3.062084 7.887288 5.749834 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312178 0.000000 38 H 4.712166 2.456458 0.000000 39 H 6.302974 4.960223 4.307014 0.000000 40 H 4.764227 4.301340 4.959152 2.472218 0.000000 41 H 8.207644 8.803782 10.085488 7.323709 5.425329 42 H 11.096165 12.249415 13.921806 11.567048 9.485207 43 H 9.734937 11.177497 13.144213 11.543314 9.235530 44 H 6.030347 7.107074 9.061101 8.306159 6.113434 45 H 4.832722 5.528834 7.345028 6.678445 4.606722 46 H 5.806963 6.876205 8.453111 6.377271 4.041472 47 H 5.372188 6.964998 8.865014 7.545882 5.158535 48 H 6.702984 8.111893 9.923972 8.087150 5.702623 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996550 4.538950 0.000000 45 H 4.566479 7.202008 6.089952 1.771773 0.000000 46 H 3.494499 6.390402 6.054175 4.766646 4.410674 47 H 4.896081 6.869825 5.981178 4.904670 4.824809 48 H 3.557383 5.128042 4.538494 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608579075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000024 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3257 381. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000754 0.000000358 2 9 0.000000335 0.000001117 0.000000689 3 9 -0.000000475 0.000000308 -0.000000131 4 8 -0.000000162 -0.000000081 -0.000000021 5 7 0.000000735 -0.000000294 0.000000459 6 7 0.000000658 -0.000000501 0.000000060 7 7 0.000001273 -0.000000554 0.000000460 8 7 -0.000000176 0.000000081 -0.000000147 9 7 -0.000000424 -0.000002069 -0.000001184 10 6 0.000000988 -0.000000755 0.000000172 11 6 0.000000853 -0.000000190 0.000000449 12 6 0.000000561 0.000000255 0.000000397 13 6 -0.000000039 0.000000297 0.000000158 14 6 -0.000000156 0.000000736 0.000000190 15 6 -0.000000692 0.000000819 -0.000000014 16 6 -0.000000183 0.000000408 0.000000191 17 6 -0.000000069 0.000000278 0.000000185 18 6 -0.000000156 0.000000022 -0.000000193 19 6 -0.000000379 -0.000001714 -0.000000989 20 6 -0.000000173 -0.000000476 -0.000000342 21 6 -0.000000018 -0.000000666 -0.000000199 22 6 -0.000000111 -0.000001042 -0.000000524 23 6 -0.000000247 -0.000001330 -0.000000783 24 6 -0.000000446 -0.000001156 -0.000000709 25 6 -0.000000380 -0.000000720 -0.000000590 26 6 -0.000000047 0.000000538 0.000000191 27 6 -0.000000262 0.000000326 0.000000049 28 6 -0.000000273 0.000000522 0.000000018 29 6 -0.000000146 0.000000891 0.000000332 30 6 0.000000053 0.000001091 0.000000570 31 6 0.000000139 0.000000897 0.000000464 32 1 0.000001052 -0.000001171 0.000000081 33 1 0.000000911 0.000000218 0.000000555 34 1 -0.000000152 -0.000000115 -0.000000221 35 1 -0.000000029 0.000000950 0.000000411 36 1 0.000000008 0.000000333 0.000000156 37 1 0.000000138 -0.000000458 -0.000000111 38 1 0.000000029 -0.000001180 -0.000000507 39 1 -0.000000624 -0.000001333 -0.000000978 40 1 -0.000000512 -0.000000605 -0.000000574 41 1 -0.000000352 0.000000028 -0.000000185 42 1 -0.000000180 0.000001034 0.000000355 43 1 0.000000196 0.000001399 0.000000730 44 1 0.000000681 0.000000477 0.000000604 45 1 0.000000554 0.000000032 0.000000301 46 1 -0.000000833 0.000000543 -0.000000226 47 1 -0.000000817 0.000001061 0.000000007 48 1 -0.000000719 0.000000994 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000616 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 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= 5.46D-12 DEPred=-9.56D-12 R=-5.71D-01 Trust test=-5.71D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.47769385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 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 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.310034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.979605 6.699427 2 9 0 -1.992928 10.817315 2.789999 3 9 0 2.391717 9.344660 -0.041143 4 8 0 1.083763 8.428166 4.480961 5 7 0 1.110816 11.214836 5.090537 6 7 0 2.125978 10.941476 5.938237 7 7 0 2.680516 12.652100 4.565140 8 7 0 -0.489388 7.380087 6.492350 9 7 0 3.766342 4.199560 11.972099 10 6 0 3.039768 11.828153 5.583331 11 6 0 1.458935 12.232367 4.281675 12 6 0 -0.109654 10.439078 5.114306 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344648 4.379814 15 6 0 -1.369933 7.119550 3.456025 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183657 7.277684 8.054406 18 6 0 -0.864065 7.030350 7.772209 19 6 0 2.981161 4.681607 11.262025 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110610 6.362688 10.063656 22 6 0 0.820004 5.786796 10.912807 23 6 0 2.016300 5.273471 10.389817 24 6 0 2.265873 5.345482 9.012167 25 6 0 1.325433 5.920783 8.171877 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284522 1.974889 28 6 0 1.303364 9.709068 0.659849 29 6 0 0.339647 10.492820 0.044271 30 6 0 -0.778890 10.860404 0.785716 31 6 0 -0.891560 10.436087 2.100024 32 1 0 3.997563 11.885209 6.083317 33 1 0 0.800418 12.633036 3.523719 34 1 0 0.898002 7.980132 5.330228 35 1 0 -2.210839 8.979668 4.144133 36 1 0 -2.733852 7.070068 8.960988 37 1 0 -1.020701 6.776035 10.485696 38 1 0 0.630808 5.739482 11.979770 39 1 0 3.190803 4.948451 8.607669 40 1 0 1.513913 5.969638 7.105313 41 1 0 1.961098 8.671642 2.422042 42 1 0 0.462830 10.805710 -0.986429 43 1 0 -1.565315 11.471705 0.356967 44 1 0 -0.941790 11.087788 4.836459 45 1 0 -0.251484 10.115237 6.146727 46 1 0 -0.490351 6.497011 3.635663 47 1 0 -2.265417 6.519783 3.637636 48 1 0 -1.371622 7.427557 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927687 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447155 3.883778 5.610027 2.852691 0.000000 6 N 5.939286 5.185770 6.194629 3.086518 1.350509 7 N 7.633135 5.325283 5.678064 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385320 9 N 9.349189 12.699403 13.140762 9.010798 10.179480 10 C 7.219425 5.844016 6.182428 4.074443 2.083233 11 C 6.595986 4.017814 5.281637 3.827847 1.345665 12 C 4.088692 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715528 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346601 9.525983 4.976862 5.927836 18 C 2.543211 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582906 12.241450 7.976193 9.179789 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734581 10.828700 6.071178 7.054582 22 C 6.073791 9.959856 11.624014 6.958093 7.965364 23 C 6.764639 10.225720 11.203591 6.762862 8.012620 24 C 6.297183 9.316315 9.898064 5.606439 7.152808 25 C 4.981852 7.997009 8.961785 4.468583 6.129250 26 C 5.268036 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007335 6.918983 6.822180 4.796762 3.125431 33 H 6.776548 3.411447 5.104301 4.321751 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257544 10.605828 6.040634 6.851348 37 H 4.423416 8.746481 11.360315 6.573822 7.304386 38 H 6.770045 10.822212 12.672823 7.979118 8.813140 39 H 7.122443 9.754995 9.734841 5.794631 7.480918 40 H 4.926433 7.376981 7.951927 3.621686 5.633286 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150519 2.316473 6.159689 3.361969 2.072170 45 H 3.497459 3.846189 6.772742 2.721006 2.044631 46 H 4.208448 4.651657 5.471227 2.630916 5.190208 47 H 3.463487 4.388795 6.572841 3.945900 5.962666 48 H 4.611363 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453164 6.446437 0.000000 9 N 9.195200 11.291036 7.632473 0.000000 10 C 1.321805 1.358184 5.750352 9.976959 0.000000 11 C 2.203530 1.322417 5.676942 11.357497 2.087278 12 C 2.435019 3.603345 3.376481 10.049092 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295836 14 C 4.612206 5.903746 2.477551 10.051255 5.733745 15 C 5.743683 6.945889 3.172146 10.364902 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039412 8.044843 2.306741 7.760519 7.355076 18 C 5.253638 7.379256 1.378673 6.862442 6.561251 19 C 8.261961 10.414769 6.486625 1.163221 9.128205 20 C 5.644369 7.883929 2.462906 5.393102 6.870756 21 C 6.556424 8.807994 3.732667 4.832395 7.737539 22 C 7.281665 9.533457 4.877861 3.510316 8.356355 23 C 7.207973 9.424023 5.089848 2.592209 8.192293 24 C 6.386217 8.563565 4.252124 3.510804 7.374338 25 C 5.553141 7.755993 2.871228 4.833460 6.673570 26 C 4.022951 4.382452 4.426895 11.345025 4.658967 27 C 4.396856 4.502872 5.181690 11.508515 4.787255 28 C 5.482418 5.080284 6.531170 12.821386 5.634385 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915514 5.427864 6.690447 13.789893 6.207720 31 C 4.908445 4.873114 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371511 9.685061 1.081949 33 H 3.232397 2.149346 6.170077 12.300218 3.147146 34 H 3.262998 5.058656 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909614 8.932969 3.350807 7.717456 8.208692 37 H 6.923284 9.125795 4.073571 5.635902 8.126776 38 H 8.111497 10.342259 5.835941 3.493278 9.153657 39 H 6.646508 8.714852 4.891956 3.494492 7.516631 40 H 5.143526 7.243531 2.525531 5.647320 6.242345 41 H 4.188431 4.577605 4.923454 10.698692 4.595741 42 H 7.122885 6.256772 8.280926 14.915691 7.130760 43 H 6.712479 6.093368 7.452643 14.704488 6.974864 44 H 3.262901 3.954970 4.085791 10.978686 4.118102 45 H 2.525562 4.187328 2.767146 9.223509 3.752844 46 H 5.648034 6.985946 2.990064 9.638147 6.684027 47 H 6.642927 7.932706 3.470417 10.546508 7.753032 48 H 6.086543 6.954891 4.179175 11.326855 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214628 4.789581 4.817666 3.915578 4.672501 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395020 8.971959 8.927802 8.919858 9.263327 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387366 6.411943 6.528225 6.146273 6.769012 22 C 9.269603 7.492036 7.594787 7.344567 7.885155 23 C 9.276114 7.683371 7.628821 7.543308 7.934234 24 C 8.393920 6.839676 6.597726 6.598998 6.872927 25 C 7.415362 5.641205 5.342535 5.237034 5.562491 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752885 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655182 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925668 34 H 4.415383 2.666159 1.923663 2.470061 3.065415 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131714 5.747487 5.876957 4.951734 5.671626 37 H 8.626125 6.565037 6.820627 6.312881 7.046719 38 H 10.104653 8.352788 8.556336 8.275263 8.863509 39 H 8.646908 7.296820 6.938834 7.074679 7.214806 40 H 6.870060 5.155188 4.626930 4.613643 4.791260 41 H 4.048353 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756035 10.290126 6.762854 27 C 4.871987 7.236015 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224542 7.967914 12.730615 9.097342 31 C 4.534389 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957509 7.075128 8.929948 7.175039 33 H 5.731467 7.623098 7.225668 11.307619 8.093144 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787646 8.671978 13.627038 9.876253 44 H 3.379671 5.139485 5.008740 9.885171 6.130637 45 H 2.556775 3.927370 3.540336 8.132687 4.485849 46 H 2.766980 4.796042 4.187496 8.573709 5.083854 47 H 2.690401 4.482070 4.395357 9.435930 5.582072 48 H 3.436364 5.706830 5.403154 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077185 9.030880 7.922142 6.712028 27 C 8.697883 9.605016 9.358668 8.136331 7.052385 28 C 10.081129 10.988221 10.717046 9.472514 8.413213 29 C 10.846603 11.853374 11.708249 10.518013 9.377274 30 C 10.332290 11.439228 11.457123 10.361440 9.131451 31 C 8.978969 10.109921 10.189647 9.146658 7.884822 32 H 7.951001 8.403065 8.135504 7.371902 6.861249 33 H 9.105933 10.073233 10.138288 9.240080 8.181403 34 H 5.102820 5.998500 5.846029 4.729602 3.535334 35 H 6.804432 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247272 9.039775 8.662335 7.388232 6.405614 42 H 11.923659 12.919322 12.745113 11.534165 10.415428 43 H 11.065172 12.224308 12.324940 11.274800 10.012091 44 H 7.095140 8.253875 8.567168 7.791003 6.554636 45 H 5.426214 6.526792 6.825640 6.107242 4.917453 46 H 6.440600 7.428207 7.307458 6.150576 4.919994 47 H 6.779498 7.936322 8.091869 7.127212 5.814838 48 H 7.831908 8.934949 8.934952 7.822166 6.539953 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434929 7.196469 7.206199 33 H 3.175251 3.709730 4.123627 4.110887 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002188 5.059988 4.106898 36 H 7.302171 8.312333 9.600643 10.033418 9.220824 37 H 8.340667 9.143701 10.514334 11.166395 10.527590 38 H 10.055518 10.629020 12.014597 12.850491 12.390235 39 H 8.144238 8.173382 9.454826 10.592493 10.577930 40 H 5.893133 6.116825 7.454641 8.467372 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956816 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042226 4.992246 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861103 8.762335 8.544096 5.215458 5.207898 37 H 9.150527 8.406400 9.278473 5.631174 6.818199 38 H 11.044685 9.158229 10.911217 7.021988 8.942649 39 H 9.440830 7.425754 9.519104 5.018929 8.084033 40 H 7.126596 6.496689 7.598537 2.751792 5.630510 41 H 3.369662 5.280069 4.272413 3.172680 4.523885 42 H 3.390750 7.977529 4.877962 6.933499 6.066762 43 H 2.136516 7.994228 4.119915 6.556854 4.579255 44 H 2.813416 5.156330 2.673269 3.645020 2.556163 45 H 4.109555 4.603392 3.784968 2.558645 3.023073 46 H 4.246819 7.427318 6.271317 2.645509 3.063039 47 H 4.425965 8.601980 6.839897 3.873591 2.512081 48 H 3.062080 7.887298 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764240 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803803 10.085504 7.323681 5.425295 42 H 11.096166 12.249440 13.921824 11.567023 9.485180 43 H 9.734941 11.177525 13.144234 11.543292 9.235506 44 H 6.030365 7.107131 9.061144 8.306131 6.113398 45 H 4.832729 5.528889 7.345070 6.678417 4.606681 46 H 5.806959 6.876196 8.453104 6.377286 4.041493 47 H 5.372180 6.964977 8.864998 7.545903 5.158563 48 H 6.702980 8.111888 9.923968 8.087159 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494496 6.390397 6.054171 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610177850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000027 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2497 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2129 321. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000093 0.000000770 0.000000310 2 9 0.000000306 0.000001123 0.000000678 3 9 -0.000000483 0.000000315 -0.000000143 4 8 -0.000000159 -0.000000033 -0.000000200 5 7 0.000000786 -0.000000007 0.000000234 6 7 0.000000851 -0.000000671 0.000000219 7 7 0.000000908 -0.000000474 0.000000252 8 7 -0.000000295 0.000000084 -0.000000045 9 7 -0.000000416 -0.000002070 -0.000001169 10 6 0.000000949 -0.000000940 0.000000287 11 6 0.000000945 -0.000000123 0.000000497 12 6 0.000000502 0.000000096 0.000000378 13 6 0.000000086 0.000000401 0.000000143 14 6 -0.000000236 0.000000643 0.000000205 15 6 -0.000000629 0.000000818 -0.000000001 16 6 0.000000002 0.000000470 0.000000114 17 6 0.000000020 0.000000312 0.000000083 18 6 -0.000000092 -0.000000068 -0.000000046 19 6 -0.000000309 -0.000001773 -0.000000953 20 6 -0.000000199 -0.000000472 -0.000000275 21 6 -0.000000022 -0.000000610 -0.000000380 22 6 -0.000000030 -0.000001055 -0.000000529 23 6 -0.000000384 -0.000001261 -0.000000756 24 6 -0.000000487 -0.000001147 -0.000000826 25 6 -0.000000406 -0.000000769 -0.000000528 26 6 -0.000000020 0.000000519 0.000000257 27 6 -0.000000226 0.000000336 -0.000000006 28 6 -0.000000284 0.000000489 0.000000135 29 6 -0.000000137 0.000000912 0.000000308 30 6 0.000000076 0.000001105 0.000000497 31 6 0.000000114 0.000000916 0.000000511 32 1 0.000001092 -0.000001158 0.000000077 33 1 0.000000977 0.000000157 0.000000671 34 1 -0.000000190 -0.000000172 -0.000000106 35 1 -0.000000054 0.000000958 0.000000406 36 1 0.000000063 0.000000298 0.000000184 37 1 0.000000145 -0.000000412 -0.000000115 38 1 0.000000054 -0.000001161 -0.000000496 39 1 -0.000000633 -0.000001363 -0.000000953 40 1 -0.000000547 -0.000000615 -0.000000586 41 1 -0.000000353 0.000000031 -0.000000200 42 1 -0.000000179 0.000001026 0.000000364 43 1 0.000000186 0.000001398 0.000000742 44 1 0.000000650 0.000000476 0.000000558 45 1 0.000000551 0.000000084 0.000000369 46 1 -0.000000843 0.000000546 -0.000000234 47 1 -0.000000837 0.000001057 0.000000012 48 1 -0.000000722 0.000001013 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 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= -6.37D-12 DEPred=-1.31D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.54198289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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0.01328 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.650612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699424 2 9 0 -1.992926 10.817312 2.790001 3 9 0 2.391725 9.344670 -0.041139 4 8 0 1.083766 8.428163 4.480961 5 7 0 1.110811 11.214839 5.090537 6 7 0 2.125985 10.941475 5.938221 7 7 0 2.680493 12.652123 4.565140 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766335 4.199552 11.972102 10 6 0 3.039763 11.828164 5.583316 11 6 0 1.458912 12.232384 4.281684 12 6 0 -0.109654 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182763 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369926 7.119545 3.456022 16 6 0 -1.475388 7.895769 5.810365 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681601 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362718 10.063659 22 6 0 0.820016 5.786824 10.912812 23 6 0 2.016296 5.273466 10.389818 24 6 0 2.265856 5.345445 9.012164 25 6 0 1.325417 5.920748 8.171873 26 6 0 0.072058 9.645870 2.730914 27 6 0 1.188587 9.284526 1.974891 28 6 0 1.303370 9.709074 0.659853 29 6 0 0.339653 10.492826 0.044275 30 6 0 -0.778886 10.860406 0.785719 31 6 0 -0.891557 10.436086 2.100027 32 1 0 3.997564 11.885221 6.083291 33 1 0 0.800383 12.633059 3.523742 34 1 0 0.898006 7.980128 5.330227 35 1 0 -2.210836 8.979661 4.144129 36 1 0 -2.733849 7.070068 8.960987 37 1 0 -1.020674 6.776093 10.485701 38 1 0 0.630831 5.739536 11.979778 39 1 0 3.190773 4.948389 8.607664 40 1 0 1.513886 5.969580 7.105306 41 1 0 1.961105 8.671646 2.422045 42 1 0 0.462836 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941795 11.087778 4.836466 45 1 0 -0.251479 10.115230 6.146731 46 1 0 -0.490343 6.497007 3.635662 47 1 0 -2.265409 6.519777 3.637631 48 1 0 -1.371612 7.427552 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927683 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795844 0.000000 5 N 5.447152 3.883771 5.610023 2.852696 0.000000 6 N 5.939292 5.185763 6.194606 3.086514 1.350509 7 N 7.633131 5.325269 5.678066 4.516465 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385325 9 N 9.349188 12.699402 13.140766 9.010800 10.179489 10 C 7.219428 5.844005 6.182409 4.074447 2.083232 11 C 6.595977 4.017803 5.281651 3.827864 1.345665 12 C 4.088687 3.015327 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927834 18 C 2.543212 6.359074 8.775228 4.071884 5.348033 19 C 8.188816 11.582905 12.241454 7.976194 9.179798 20 C 3.982842 7.642766 9.471578 4.748526 6.060821 21 C 4.699232 8.734568 10.828693 6.071168 7.054563 22 C 6.073791 9.959845 11.624008 6.958085 7.965350 23 C 6.764638 10.225719 11.203593 6.762863 8.012627 24 C 6.297181 9.316323 9.898077 5.606450 7.152836 25 C 4.981850 7.997018 8.961797 4.468596 6.129281 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844185 3.617350 2.352990 4.949820 5.155651 30 C 6.931966 2.343692 3.610253 4.800010 4.714661 31 C 5.611591 1.354404 4.068872 3.688158 3.682266 32 H 8.007343 6.918972 6.822152 4.796763 3.125431 33 H 6.776531 3.411435 5.104336 4.321773 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250553 35 H 2.845900 2.293057 6.231634 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851345 37 H 4.423417 8.746458 11.360299 6.573804 7.304347 38 H 6.770046 10.822196 12.672812 7.979105 8.813113 39 H 7.122441 9.755010 9.734862 5.794651 7.480964 40 H 4.926429 7.376998 7.951949 3.621715 5.633339 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597853 5.994215 6.125088 43 H 7.374416 2.555528 4.510091 5.769582 5.443736 44 H 4.150506 2.316474 6.159692 3.361969 2.072169 45 H 3.497457 3.846192 6.772741 2.721004 2.044632 46 H 4.208451 4.651660 5.471230 2.630914 5.190211 47 H 3.463492 4.388796 6.572842 3.945899 5.962667 48 H 4.611366 3.467378 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453173 6.446447 0.000000 9 N 9.195215 11.291062 7.632472 0.000000 10 C 1.321805 1.358184 5.750364 9.976984 0.000000 11 C 2.203530 1.322417 5.676948 11.357513 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011488 4.295834 14 C 4.612207 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364900 6.792778 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039421 8.044843 2.306741 7.760518 7.355084 18 C 5.253648 7.379263 1.378673 6.862442 6.561263 19 C 8.261976 10.414793 6.486625 1.163221 9.128229 20 C 5.644381 7.883940 2.462906 5.393102 6.870771 21 C 6.556413 8.807979 3.732663 4.832395 7.737529 22 C 7.281657 9.533448 4.877859 3.510317 8.356351 23 C 7.207986 9.424044 5.089847 2.592209 8.192315 24 C 6.386254 8.563613 4.252126 3.510803 7.374387 25 C 5.553180 7.756039 2.871231 4.833460 6.673618 26 C 4.022938 4.382450 4.426895 11.345026 4.658957 27 C 4.396838 4.502875 5.181691 11.508517 4.787241 28 C 5.482397 5.080283 6.531170 12.821389 5.634367 29 C 6.175020 5.529947 7.207921 13.914758 6.305132 30 C 5.915499 5.427851 6.690447 13.789893 6.207702 31 C 4.908433 4.873104 5.365947 12.571721 5.433826 32 H 2.101074 2.151185 6.371526 9.685095 1.081949 33 H 3.232397 2.149346 6.170081 12.300231 3.147145 34 H 3.263000 5.058671 1.906683 8.163000 4.411187 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909624 8.932968 3.350806 7.717452 8.208700 37 H 6.923253 9.125754 4.073565 5.635903 8.126743 38 H 8.111477 10.342234 5.835937 3.493278 9.153637 39 H 6.646561 8.714924 4.891960 3.494491 7.516701 40 H 5.143588 7.243604 2.525536 5.647320 6.242417 41 H 4.188413 4.577616 4.923456 10.698695 4.595731 42 H 7.122865 6.256763 8.280926 14.915694 7.130738 43 H 6.712464 6.093351 7.452642 14.704488 6.974845 44 H 3.262904 3.954966 4.085785 10.978681 4.118102 45 H 2.525568 4.187327 2.767144 9.223503 3.752847 46 H 5.648030 6.985955 2.990062 9.638144 6.684029 47 H 6.642926 7.932709 3.470416 10.546506 7.753033 48 H 6.086535 6.954893 4.179174 11.326853 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672504 18 C 6.681404 4.387820 4.270031 3.670743 4.346644 19 C 10.395034 8.971957 8.927802 8.919857 9.263326 20 C 7.400801 5.369042 5.282673 4.933504 5.478243 21 C 8.387346 6.411921 6.528213 6.146269 6.769016 22 C 9.269589 7.492017 7.594777 7.344563 7.885158 23 C 9.276126 7.683367 7.628820 7.543308 7.934232 24 C 8.393957 6.839689 6.597735 6.599000 6.872922 25 C 7.415398 5.641221 5.342546 5.237036 5.562485 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093299 30 C 4.371709 4.400237 3.851725 4.424440 4.633992 31 C 3.675734 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643570 33 H 1.081054 2.858610 3.601939 4.874272 5.925677 34 H 4.415398 2.666159 1.923663 2.470062 3.065413 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131706 5.747480 5.876955 4.951734 5.671630 37 H 8.626081 6.564999 6.820606 6.312874 7.046724 38 H 10.104624 8.352761 8.556321 8.275258 8.863513 39 H 8.646966 7.296845 6.938852 7.074684 7.214798 40 H 6.870122 5.155222 4.626953 4.613648 4.791249 41 H 4.048371 3.828854 2.726278 3.862661 3.817576 42 H 5.548019 6.138495 5.438463 6.176491 6.056584 43 H 5.012778 5.081098 4.701141 5.099711 5.346364 44 H 2.716854 1.091089 2.189667 2.811059 4.223245 45 H 3.299421 1.091275 2.177361 2.733013 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883056 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979256 4.406269 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944594 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486920 3.718334 1.402660 26 C 3.865289 6.247887 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097341 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778158 7.957523 7.075144 8.929980 7.175060 33 H 5.731465 7.623085 7.225664 11.307631 8.093145 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130613 6.268946 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379663 5.139472 5.008729 9.885165 6.130628 45 H 2.556775 3.927365 3.540330 8.132681 4.485842 46 H 2.766980 4.796045 4.187497 8.573706 5.083854 47 H 2.690402 4.482075 4.395359 9.435929 5.582073 48 H 3.436364 5.706833 5.403154 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030880 7.922152 6.712039 27 C 8.697874 9.605008 9.358670 8.136342 7.052397 28 C 10.081120 10.988214 10.717048 9.472525 8.413225 29 C 10.846593 11.853366 11.708250 10.518023 9.377285 30 C 10.332278 11.439219 11.457123 10.361450 9.131461 31 C 8.978957 10.109911 10.189647 9.146667 7.884831 32 H 7.950997 8.403066 8.135533 7.371959 6.861303 33 H 9.105909 10.073215 10.138296 9.240113 8.181436 34 H 5.102811 5.998493 5.846029 4.729611 3.535347 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932181 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662338 7.388245 6.405627 42 H 11.923649 12.919314 12.745114 11.534176 10.415439 43 H 11.065160 12.224298 12.324940 11.274808 10.012100 44 H 7.095114 8.253852 8.567161 7.791012 6.554646 45 H 5.426188 6.526770 6.825633 6.107252 4.917466 46 H 6.440604 7.428210 7.307456 6.150569 4.919986 47 H 6.779508 7.936330 8.091868 7.127203 5.814828 48 H 7.831910 8.934951 8.934950 7.822161 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626964 5.615418 6.434903 7.196443 7.206177 33 H 3.175268 3.709760 4.123657 4.110907 3.623969 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600642 10.033417 9.220822 37 H 8.340647 9.143683 10.514316 11.166376 10.527569 38 H 10.055503 10.629007 12.014585 12.850478 12.390220 39 H 8.144256 8.173402 9.454846 10.592512 10.577947 40 H 5.893155 6.116849 7.454663 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666389 3.192214 3.926270 4.231994 3.842708 31 32 33 34 35 31 C 0.000000 32 H 6.470695 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434914 5.042234 4.992263 0.000000 35 H 2.835494 7.123683 4.774896 3.474304 0.000000 36 H 7.861101 8.762349 8.544080 5.215458 5.207899 37 H 9.150505 8.406373 9.278425 5.631158 6.818191 38 H 11.044670 9.158214 10.911184 7.021977 8.942643 39 H 9.440847 7.425834 9.519159 5.018946 8.084039 40 H 7.126616 6.496767 7.598595 2.751821 5.630516 41 H 3.369662 5.280053 4.272447 3.172680 4.523885 42 H 3.390750 7.977500 4.877982 6.933499 6.066761 43 H 2.136516 7.994206 4.119914 6.556854 4.579254 44 H 2.813419 5.156331 2.673260 3.645018 2.556160 45 H 4.109557 4.603397 3.784963 2.558643 3.023079 46 H 4.246822 7.427317 6.271334 2.645507 3.063039 47 H 4.425966 8.601981 6.839902 3.873590 2.512080 48 H 3.062083 7.887290 5.749831 3.741400 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302977 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803787 10.085492 7.323702 5.425321 42 H 11.096165 12.249421 13.921810 11.567042 9.485200 43 H 9.734938 11.177504 13.144218 11.543308 9.235524 44 H 6.030352 7.107089 9.061112 8.306152 6.113425 45 H 4.832724 5.528848 7.345039 6.678438 4.606712 46 H 5.806962 6.876203 8.453109 6.377275 4.041477 47 H 5.372186 6.964993 8.865010 7.545887 5.158542 48 H 6.702983 8.111891 9.923970 8.087152 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771773 0.000000 46 H 3.494498 6.390400 6.054174 4.766646 4.410675 47 H 4.896081 6.869825 5.981177 4.904671 4.824808 48 H 3.557383 5.128041 4.538492 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608866430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3039 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3330 1969. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000059 0.000000746 0.000000364 2 9 0.000000324 0.000001121 0.000000692 3 9 -0.000000481 0.000000309 -0.000000128 4 8 -0.000000154 -0.000000083 -0.000000047 5 7 0.000000690 -0.000000341 0.000000462 6 7 0.000000673 -0.000000506 0.000000074 7 7 0.000001293 -0.000000559 0.000000485 8 7 -0.000000159 0.000000078 -0.000000128 9 7 -0.000000414 -0.000002074 -0.000001177 10 6 0.000000999 -0.000000715 0.000000126 11 6 0.000000893 -0.000000170 0.000000473 12 6 0.000000528 0.000000269 0.000000385 13 6 -0.000000021 0.000000270 0.000000173 14 6 -0.000000163 0.000000708 0.000000184 15 6 -0.000000698 0.000000832 -0.000000015 16 6 -0.000000173 0.000000449 0.000000161 17 6 -0.000000073 0.000000289 0.000000175 18 6 -0.000000159 0.000000004 -0.000000153 19 6 -0.000000368 -0.000001723 -0.000000978 20 6 -0.000000174 -0.000000483 -0.000000333 21 6 -0.000000040 -0.000000650 -0.000000237 22 6 -0.000000132 -0.000001038 -0.000000506 23 6 -0.000000243 -0.000001336 -0.000000763 24 6 -0.000000435 -0.000001151 -0.000000753 25 6 -0.000000403 -0.000000709 -0.000000597 26 6 -0.000000047 0.000000537 0.000000194 27 6 -0.000000248 0.000000325 0.000000032 28 6 -0.000000280 0.000000526 0.000000025 29 6 -0.000000139 0.000000887 0.000000335 30 6 0.000000063 0.000001095 0.000000557 31 6 0.000000133 0.000000901 0.000000458 32 1 0.000001028 -0.000001175 0.000000065 33 1 0.000000907 0.000000213 0.000000559 34 1 -0.000000163 -0.000000118 -0.000000210 35 1 -0.000000031 0.000000960 0.000000408 36 1 0.000000020 0.000000327 0.000000142 37 1 0.000000154 -0.000000459 -0.000000112 38 1 0.000000035 -0.000001174 -0.000000498 39 1 -0.000000619 -0.000001344 -0.000000975 40 1 -0.000000516 -0.000000611 -0.000000569 41 1 -0.000000353 0.000000027 -0.000000183 42 1 -0.000000180 0.000001032 0.000000359 43 1 0.000000193 0.000001400 0.000000734 44 1 0.000000673 0.000000474 0.000000611 45 1 0.000000555 0.000000039 0.000000312 46 1 -0.000000822 0.000000540 -0.000000223 47 1 -0.000000815 0.000001062 0.000000008 48 1 -0.000000718 0.000000995 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000616 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 0.000000030 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= -1.82D-11 DEPred=-7.65D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.57853827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A78 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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-0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000021 0.000004 NO Predicted change in Energy=-7.625866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979602 6.699426 2 9 0 -1.992928 10.817316 2.790000 3 9 0 2.391716 9.344659 -0.041143 4 8 0 1.083763 8.428165 4.480960 5 7 0 1.110817 11.214835 5.090537 6 7 0 2.125979 10.941474 5.938236 7 7 0 2.680517 12.652099 4.565140 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199563 11.972100 10 6 0 3.039769 11.828151 5.583330 11 6 0 1.458936 12.232367 4.281676 12 6 0 -0.109653 10.439077 5.114307 13 6 0 -0.053142 9.196325 4.182762 14 6 0 -1.352563 8.344648 4.379814 15 6 0 -1.369934 7.119551 3.456024 16 6 0 -1.475390 7.895774 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681609 11.262026 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110611 6.362688 10.063656 22 6 0 0.820004 5.786796 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265874 5.345483 9.012167 25 6 0 1.325433 5.920784 8.171877 26 6 0 0.072054 9.645870 2.730912 27 6 0 1.188581 9.284522 1.974888 28 6 0 1.303363 9.709068 0.659849 29 6 0 0.339647 10.492821 0.044272 30 6 0 -0.778890 10.860405 0.785717 31 6 0 -0.891560 10.436087 2.100025 32 1 0 3.997565 11.885207 6.083315 33 1 0 0.800418 12.633037 3.523720 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979668 4.144134 36 1 0 -2.733852 7.070064 8.960987 37 1 0 -1.020702 6.776034 10.485695 38 1 0 0.630807 5.739482 11.979770 39 1 0 3.190804 4.948454 8.607670 40 1 0 1.513914 5.969639 7.105313 41 1 0 1.961098 8.671642 2.422042 42 1 0 0.462830 10.805711 -0.986428 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087788 4.836460 45 1 0 -0.251483 10.115237 6.146728 46 1 0 -0.490352 6.497011 3.635663 47 1 0 -2.265418 6.519784 3.637636 48 1 0 -1.371623 7.427557 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927688 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447157 3.883777 5.610027 2.852691 0.000000 6 N 5.939288 5.185770 6.194628 3.086518 1.350509 7 N 7.633137 5.325282 5.678063 4.516451 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349189 12.699403 13.140762 9.010798 10.179478 10 C 7.219427 5.844016 6.182427 4.074443 2.083233 11 C 6.595988 4.017814 5.281638 3.827848 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036802 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439855 3.848551 15 C 3.715527 3.808567 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927837 18 C 2.543211 6.359077 8.775228 4.071884 5.348032 19 C 8.188817 11.582905 12.241451 7.976193 9.179788 20 C 3.982842 7.642768 9.471576 4.748526 6.060817 21 C 4.699232 8.734581 10.828701 6.071179 7.054582 22 C 6.073791 9.959856 11.624014 6.958093 7.965363 23 C 6.764639 10.225720 11.203591 6.762862 8.012619 24 C 6.297183 9.316315 9.898064 5.606438 7.152806 25 C 4.981852 7.997009 8.961785 4.468582 6.129249 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344878 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155657 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918983 6.822179 4.796761 3.125431 33 H 6.776549 3.411447 5.104303 4.321752 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250546 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257544 10.605828 6.040634 6.851349 37 H 4.423416 8.746480 11.360315 6.573823 7.304386 38 H 6.770045 10.822212 12.672824 7.979118 8.813140 39 H 7.122443 9.754994 9.734841 5.794631 7.480916 40 H 4.926433 7.376980 7.951927 3.621685 5.633284 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125094 43 H 7.374419 2.555528 4.510091 5.769582 5.443744 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497461 3.846189 6.772742 2.721006 2.044631 46 H 4.208447 4.651657 5.471226 2.630916 5.190208 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611362 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453163 6.446436 0.000000 9 N 9.195198 11.291034 7.632473 0.000000 10 C 1.321805 1.358184 5.750351 9.976957 0.000000 11 C 2.203530 1.322417 5.676941 11.357495 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743682 6.945889 3.172147 10.364903 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039414 8.044845 2.306741 7.760519 7.355078 18 C 5.253639 7.379257 1.378673 6.862442 6.561252 19 C 8.261960 10.414767 6.486625 1.163221 9.128203 20 C 5.644369 7.883928 2.462906 5.393102 6.870755 21 C 6.556425 8.807995 3.732666 4.832395 7.737539 22 C 7.281664 9.533456 4.877861 3.510317 8.356355 23 C 7.207971 9.424022 5.089848 2.592209 8.192291 24 C 6.386214 8.563563 4.252124 3.510804 7.374336 25 C 5.553139 7.755992 2.871228 4.833460 6.673568 26 C 4.022950 4.382452 4.426895 11.345025 4.658967 27 C 4.396855 4.502872 5.181690 11.508515 4.787254 28 C 5.482417 5.080284 6.531170 12.821386 5.634384 29 C 6.175038 5.529955 7.207921 13.914756 6.305151 30 C 5.915513 5.427863 6.690447 13.789892 6.207720 31 C 4.908445 4.873113 5.365948 12.571721 5.433839 32 H 2.101074 2.151185 6.371511 9.685059 1.081949 33 H 3.232396 2.149346 6.170076 12.300216 3.147146 34 H 3.262997 5.058656 1.906681 8.162999 4.411177 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932971 3.350806 7.717455 8.208695 37 H 6.923285 9.125795 4.073571 5.635903 8.126777 38 H 8.111497 10.342259 5.835941 3.493278 9.153657 39 H 6.646504 8.714849 4.891956 3.494492 7.516627 40 H 5.143523 7.243529 2.525531 5.647320 6.242342 41 H 4.188430 4.577606 4.923454 10.698692 4.595740 42 H 7.122884 6.256772 8.280926 14.915691 7.130759 43 H 6.712478 6.093367 7.452643 14.704487 6.974863 44 H 3.262901 3.954970 4.085790 10.978685 4.118102 45 H 2.525562 4.187328 2.767146 9.223507 3.752844 46 H 5.648034 6.985946 2.990065 9.638149 6.684027 47 H 6.642927 7.932706 3.470418 10.546509 7.753032 48 H 6.086542 6.954891 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901279 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969533 2.522562 1.504346 2.481245 17 C 7.214629 4.789582 4.817666 3.915578 4.672500 18 C 6.681403 4.387825 4.270033 3.670743 4.346644 19 C 10.395018 8.971958 8.927801 8.919858 9.263329 20 C 7.400796 5.369046 5.282674 4.933505 5.478243 21 C 8.387366 6.411943 6.528224 6.146273 6.769013 22 C 9.269603 7.492035 7.594787 7.344567 7.885156 23 C 9.276113 7.683369 7.628821 7.543309 7.934235 24 C 8.393918 6.839674 6.597725 6.598998 6.872928 25 C 7.415360 5.641204 5.342535 5.237034 5.562492 26 C 3.319379 2.518484 1.525002 2.538028 2.997900 27 C 3.752886 3.588085 2.534632 3.622767 3.664268 28 C 4.416885 4.729876 3.809715 4.770087 4.655181 29 C 4.715339 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601929 4.874270 5.925668 34 H 4.415384 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154217 36 H 8.131715 5.747488 5.876957 4.951734 5.671626 37 H 8.626125 6.565037 6.820627 6.312881 7.046719 38 H 10.104653 8.352788 8.556336 8.275263 8.863509 39 H 8.646906 7.296818 6.938834 7.074679 7.214808 40 H 6.870059 5.155187 4.626929 4.613643 4.791261 41 H 4.048354 3.828855 2.726278 3.862661 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056582 43 H 5.012786 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811063 4.223247 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091909 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247889 5.756035 10.290126 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534389 6.862921 6.616153 11.491486 7.769959 32 H 6.778149 7.957512 7.075129 8.929946 7.175039 33 H 5.731467 7.623099 7.225668 11.307618 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648070 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787646 8.671978 13.627038 9.876253 44 H 3.379671 5.139486 5.008740 9.885169 6.130636 45 H 2.556775 3.927372 3.540336 8.132686 4.485849 46 H 2.766980 4.796042 4.187496 8.573710 5.083855 47 H 2.690401 4.482069 4.395357 9.435932 5.582072 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036279 9.077185 9.030879 7.922142 6.712028 27 C 8.697883 9.605016 9.358668 8.136331 7.052385 28 C 10.081129 10.988222 10.717046 9.472514 8.413213 29 C 10.846603 11.853375 11.708249 10.518013 9.377274 30 C 10.332289 11.439228 11.457122 10.361440 9.131451 31 C 8.978969 10.109921 10.189647 9.146658 7.884822 32 H 7.951002 8.403065 8.135502 7.371900 6.861247 33 H 9.105933 10.073233 10.138287 9.240079 8.181402 34 H 5.102820 5.998500 5.846028 4.729601 3.535333 35 H 6.804431 8.074366 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039775 8.662335 7.388232 6.405614 42 H 11.923659 12.919322 12.745113 11.534165 10.415428 43 H 11.065172 12.224308 12.324940 11.274799 10.012091 44 H 7.095140 8.253874 8.567167 7.791001 6.554635 45 H 5.426214 6.526791 6.825638 6.107240 4.917451 46 H 6.440601 7.428208 7.307459 6.150577 4.919995 47 H 6.779499 7.936323 8.091870 7.127214 5.814839 48 H 7.831909 8.934950 8.934953 7.822167 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626977 5.615436 6.434927 7.196468 7.206198 33 H 3.175252 3.709731 4.123628 4.110888 3.623962 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340667 9.143701 10.514334 11.166395 10.527589 38 H 10.055518 10.629020 12.014598 12.850491 12.390235 39 H 8.144237 8.173382 9.454826 10.592493 10.577929 40 H 5.893133 6.116825 7.454641 8.467372 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436312 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470710 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042226 4.992246 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762338 8.544098 5.215458 5.207899 37 H 9.150526 8.406402 9.278473 5.631174 6.818199 38 H 11.044685 9.158229 10.911217 7.021988 8.942648 39 H 9.440830 7.425750 9.519102 5.018928 8.084033 40 H 7.126596 6.496687 7.598536 2.751791 5.630510 41 H 3.369662 5.280068 4.272415 3.172680 4.523885 42 H 3.390750 7.977527 4.877963 6.933499 6.066762 43 H 2.136516 7.994227 4.119915 6.556854 4.579256 44 H 2.813416 5.156331 2.673269 3.645020 2.556163 45 H 4.109555 4.603393 3.784968 2.558645 3.023073 46 H 4.246819 7.427318 6.271318 2.645510 3.063039 47 H 4.425965 8.601980 6.839897 3.873591 2.512081 48 H 3.062080 7.887297 5.749820 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803804 10.085504 7.323681 5.425294 42 H 11.096166 12.249440 13.921824 11.567023 9.485180 43 H 9.734941 11.177525 13.144234 11.543292 9.235505 44 H 6.030366 7.107131 9.061143 8.306129 6.113397 45 H 4.832731 5.528889 7.345070 6.678415 4.606679 46 H 5.806958 6.876196 8.453105 6.377287 4.041494 47 H 5.372179 6.964977 8.864998 7.545905 5.158565 48 H 6.702979 8.111888 9.923968 8.087160 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996545 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054171 4.766649 4.410676 47 H 4.896080 6.869823 5.981176 4.904674 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610239137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000019 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2820 2699. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000074 0.000000768 0.000000330 2 9 0.000000303 0.000001122 0.000000684 3 9 -0.000000484 0.000000317 -0.000000138 4 8 -0.000000149 -0.000000040 -0.000000179 5 7 0.000000748 -0.000000069 0.000000270 6 7 0.000000851 -0.000000681 0.000000226 7 7 0.000000968 -0.000000548 0.000000368 8 7 -0.000000262 0.000000068 -0.000000049 9 7 -0.000000460 -0.000002044 -0.000001211 10 6 0.000000975 -0.000000830 0.000000190 11 6 0.000000947 -0.000000079 0.000000457 12 6 0.000000489 0.000000120 0.000000369 13 6 0.000000064 0.000000377 0.000000143 14 6 -0.000000223 0.000000654 0.000000198 15 6 -0.000000642 0.000000818 -0.000000001 16 6 -0.000000029 0.000000463 0.000000112 17 6 0.000000016 0.000000309 0.000000093 18 6 -0.000000111 -0.000000060 -0.000000043 19 6 -0.000000088 -0.000001905 -0.000000751 20 6 -0.000000189 -0.000000476 -0.000000265 21 6 -0.000000040 -0.000000591 -0.000000426 22 6 -0.000000184 -0.000000985 -0.000000480 23 6 -0.000000440 -0.000001229 -0.000000822 24 6 -0.000000463 -0.000001140 -0.000000975 25 6 -0.000000464 -0.000000736 -0.000000546 26 6 -0.000000026 0.000000526 0.000000251 27 6 -0.000000220 0.000000334 -0.000000009 28 6 -0.000000290 0.000000499 0.000000117 29 6 -0.000000138 0.000000906 0.000000320 30 6 0.000000084 0.000001100 0.000000496 31 6 0.000000116 0.000000916 0.000000501 32 1 0.000001070 -0.000001173 0.000000077 33 1 0.000000951 0.000000170 0.000000653 34 1 -0.000000189 -0.000000166 -0.000000119 35 1 -0.000000053 0.000000960 0.000000407 36 1 0.000000064 0.000000306 0.000000169 37 1 0.000000169 -0.000000415 -0.000000110 38 1 0.000000073 -0.000001161 -0.000000465 39 1 -0.000000609 -0.000001392 -0.000000949 40 1 -0.000000541 -0.000000632 -0.000000573 41 1 -0.000000352 0.000000030 -0.000000196 42 1 -0.000000179 0.000001027 0.000000365 43 1 0.000000185 0.000001398 0.000000743 44 1 0.000000662 0.000000475 0.000000563 45 1 0.000000553 0.000000071 0.000000373 46 1 -0.000000839 0.000000545 -0.000000232 47 1 -0.000000833 0.000001058 0.000000012 48 1 -0.000000721 0.000001013 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000042 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 3.32D-11 DEPred=-7.63D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.47837477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -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 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.654698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979602 6.699423 2 9 0 -1.992927 10.817310 2.790000 3 9 0 2.391729 9.344676 -0.041137 4 8 0 1.083767 8.428162 4.480961 5 7 0 1.110808 11.214839 5.090538 6 7 0 2.125985 10.941473 5.938218 7 7 0 2.680484 12.652130 4.565145 8 7 0 -0.489386 7.380078 6.492346 9 7 0 3.766334 4.199550 11.972102 10 6 0 3.039760 11.828167 5.583315 11 6 0 1.458904 12.232389 4.281690 12 6 0 -0.109655 10.439070 5.114310 13 6 0 -0.053139 9.196321 4.182762 14 6 0 -1.352559 8.344640 4.379810 15 6 0 -1.369922 7.119543 3.456020 16 6 0 -1.475387 7.895766 5.810363 17 6 0 -2.183655 7.277685 8.054404 18 6 0 -0.864063 7.030347 7.772207 19 6 0 2.981155 4.681599 11.262027 20 6 0 0.123594 6.433522 8.681910 21 6 0 -0.110589 6.362735 10.063661 22 6 0 0.820024 5.786841 10.912814 23 6 0 2.016295 5.273465 10.389818 24 6 0 2.265847 5.345427 9.012161 25 6 0 1.325409 5.920731 8.171870 26 6 0 0.072059 9.645870 2.730915 27 6 0 1.188589 9.284528 1.974892 28 6 0 1.303373 9.709078 0.659854 29 6 0 0.339655 10.492829 0.044276 30 6 0 -0.778885 10.860407 0.785720 31 6 0 -0.891556 10.436086 2.100027 32 1 0 3.997562 11.885224 6.083288 33 1 0 0.800372 12.633066 3.523752 34 1 0 0.898006 7.980126 5.330226 35 1 0 -2.210836 8.979657 4.144127 36 1 0 -2.733848 7.070069 8.960987 37 1 0 -1.020659 6.776124 10.485703 38 1 0 0.630846 5.739566 11.979781 39 1 0 3.190759 4.948357 8.607660 40 1 0 1.513872 5.969549 7.105301 41 1 0 1.961107 8.671649 2.422046 42 1 0 0.462839 10.805722 -0.986422 43 1 0 -1.565311 11.471707 0.356971 44 1 0 -0.941797 11.087775 4.836467 45 1 0 -0.251480 10.115226 6.146731 46 1 0 -0.490339 6.497005 3.635661 47 1 0 -2.265406 6.519774 3.637627 48 1 0 -1.371608 7.427550 2.407628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927681 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447149 3.883770 5.610022 2.852698 0.000000 6 N 5.939291 5.185762 6.194600 3.086512 1.350509 7 N 7.633127 5.325268 5.678069 4.516470 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385325 9 N 9.349188 12.699402 13.140767 9.010800 10.179490 10 C 7.219426 5.844003 6.182405 4.074448 2.083232 11 C 6.595973 4.017801 5.281656 3.827869 1.345665 12 C 4.088683 3.015327 5.833803 2.422631 1.446345 13 C 4.036799 2.886203 4.882695 1.404117 2.500649 14 C 2.848752 3.008598 5.879161 2.439854 3.848552 15 C 3.715534 3.808569 5.597440 2.963710 5.059360 16 C 1.737196 4.233893 7.161981 2.932580 4.268817 17 C 1.714619 6.346595 9.525984 4.976861 5.927830 18 C 2.543211 6.359073 8.775229 4.071883 5.348032 19 C 8.188816 11.582904 12.241455 7.976194 9.179799 20 C 3.982842 7.642765 9.471578 4.748526 6.060820 21 C 4.699233 8.734562 10.828688 6.071162 7.054550 22 C 6.073791 9.959840 11.624004 6.958080 7.965338 23 C 6.764638 10.225718 11.203594 6.762863 8.012628 24 C 6.297180 9.316327 9.898082 5.606456 7.152848 25 C 4.981849 7.997022 8.961803 4.468603 6.129294 26 C 5.268034 2.374853 3.627100 2.359879 3.018027 27 C 6.424979 3.624343 2.348518 2.650421 3.665979 28 C 7.595435 4.078148 1.344878 4.036066 4.683520 29 C 7.844185 3.617350 2.352990 4.949820 5.155650 30 C 6.931965 2.343692 3.610253 4.800010 4.714660 31 C 5.611590 1.354404 4.068872 3.688157 3.682265 32 H 8.007342 6.918970 6.822145 4.796763 3.125431 33 H 6.776525 3.411434 5.104347 4.321780 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250554 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257538 10.605829 6.040632 6.851341 37 H 4.423418 8.746446 11.360290 6.573794 7.304324 38 H 6.770047 10.822187 12.672805 7.979097 8.813095 39 H 7.122440 9.755017 9.734873 5.794661 7.480985 40 H 4.926428 7.377007 7.951961 3.621730 5.633364 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877645 4.504696 2.597852 5.994215 6.125087 43 H 7.374414 2.555528 4.510091 5.769582 5.443735 44 H 4.150501 2.316474 6.159692 3.361969 2.072169 45 H 3.497454 3.846193 6.772740 2.721004 2.044632 46 H 4.208453 4.651660 5.471232 2.630914 5.190211 47 H 3.463496 4.388796 6.572844 3.945898 5.962667 48 H 4.611368 3.467379 4.882061 3.365828 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453174 6.446450 0.000000 9 N 9.195217 11.291066 7.632473 0.000000 10 C 1.321805 1.358184 5.750366 9.976989 0.000000 11 C 2.203530 1.322417 5.676950 11.357516 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297842 4.422842 2.970392 10.011488 4.295834 14 C 4.612206 5.903749 2.477550 10.051255 5.733746 15 C 5.743677 6.945896 3.172145 10.364900 6.792777 16 C 4.718322 6.437766 1.305080 8.894081 5.991818 17 C 6.039419 8.044839 2.306741 7.760518 7.355082 18 C 5.253648 7.379262 1.378673 6.862442 6.561263 19 C 8.261978 10.414797 6.486625 1.163221 9.128233 20 C 5.644381 7.883941 2.462905 5.393102 6.870772 21 C 6.556400 8.807965 3.732662 4.832395 7.737515 22 C 7.281646 9.533436 4.877858 3.510317 8.356339 23 C 7.207988 9.424047 5.089847 2.592210 8.192318 24 C 6.386268 8.563631 4.252127 3.510804 7.374405 25 C 5.553195 7.756057 2.871233 4.833460 6.673636 26 C 4.022934 4.382452 4.426895 11.345026 4.658955 27 C 4.396832 4.502877 5.181691 11.508517 4.787238 28 C 5.482392 5.080284 6.531171 12.821389 5.634363 29 C 6.175015 5.529947 7.207921 13.914759 6.305128 30 C 5.915495 5.427850 6.690447 13.789894 6.207699 31 C 4.908430 4.873103 5.365947 12.571721 5.433823 32 H 2.101074 2.151185 6.371528 9.685100 1.081949 33 H 3.232397 2.149346 6.170082 12.300234 3.147146 34 H 3.262999 5.058675 1.906683 8.163000 4.411189 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909622 8.932963 3.350806 7.717451 8.208698 37 H 6.923230 9.125728 4.073562 5.635904 8.126718 38 H 8.111459 10.342214 5.835936 3.493279 9.153617 39 H 6.646586 8.714954 4.891962 3.494491 7.516731 40 H 5.143617 7.243636 2.525539 5.647321 6.242450 41 H 4.188407 4.577620 4.923456 10.698696 4.595728 42 H 7.122860 6.256762 8.280927 14.915694 7.130734 43 H 6.712461 6.093349 7.452642 14.704488 6.974842 44 H 3.262905 3.954965 4.085783 10.978681 4.118101 45 H 2.525569 4.187327 2.767144 9.223502 3.752848 46 H 5.648028 6.985959 2.990062 9.638144 6.684029 47 H 6.642925 7.932711 3.470416 10.546506 7.753033 48 H 6.086532 6.954895 4.179173 11.326853 6.993610 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393195 1.554156 0.000000 14 C 4.798807 2.543804 1.566103 0.000000 15 C 5.901287 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969530 2.522561 1.504346 2.481245 17 C 7.214617 4.789570 4.817662 3.915578 4.672505 18 C 6.681402 4.387817 4.270030 3.670743 4.346645 19 C 10.395037 8.971956 8.927802 8.919857 9.263325 20 C 7.400800 5.369039 5.282672 4.933504 5.478243 21 C 8.387332 6.411909 6.528206 6.146267 6.769018 22 C 9.269577 7.492008 7.594772 7.344562 7.885159 23 C 9.276127 7.683366 7.628820 7.543307 7.934232 24 C 8.393972 6.839696 6.597740 6.599001 6.872919 25 C 7.415413 5.641229 5.342552 5.237038 5.562482 26 C 3.319387 2.518484 1.525002 2.538029 2.997902 27 C 3.752902 3.588085 2.534632 3.622768 3.664271 28 C 4.416898 4.729875 3.809715 4.770088 4.655184 29 C 4.715344 5.090188 4.354571 5.125930 5.093300 30 C 4.371710 4.400237 3.851725 4.424440 4.633993 31 C 3.675735 3.114046 2.564712 3.127951 3.614832 32 H 3.132262 4.460887 5.220189 6.637873 7.643569 33 H 1.081054 2.858609 3.601943 4.874274 5.925682 34 H 4.415403 2.666160 1.923664 2.470062 3.065413 35 H 4.905729 2.736074 2.168891 1.093359 2.154217 36 H 8.131700 5.747476 5.876953 4.951735 5.671632 37 H 8.626056 6.564979 6.820594 6.312870 7.046727 38 H 10.104605 8.352746 8.556313 8.275256 8.863516 39 H 8.646991 7.296859 6.938861 7.074686 7.214794 40 H 6.870150 5.155240 4.626966 4.613651 4.791243 41 H 4.048377 3.828854 2.726278 3.862662 3.817577 42 H 5.548021 6.138495 5.438463 6.176491 6.056585 43 H 5.012777 5.081098 4.701141 5.099710 5.346364 44 H 2.716852 1.091089 2.189667 2.811059 4.223244 45 H 3.299420 1.091275 2.177361 2.733013 4.179110 46 H 6.091924 4.227434 2.788686 2.170468 1.092470 47 H 6.849765 4.710492 3.514996 2.171235 1.092975 48 H 5.883059 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535699 1.469431 4.229881 0.000000 21 C 4.722648 3.028506 2.502836 3.717685 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206787 4.270244 1.428989 2.800893 24 C 5.545501 4.944592 3.764676 2.452393 2.425339 25 C 4.161964 3.764127 2.486919 3.718335 1.402660 26 C 3.865288 6.247886 5.756033 10.290127 6.762853 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744971 29 C 6.579275 8.992574 8.553282 12.906814 9.546380 30 C 5.875478 8.224539 7.967912 12.730616 9.097340 31 C 4.534388 6.862916 6.616150 11.491486 7.769957 32 H 6.778158 7.957522 7.075145 8.929985 7.175062 33 H 5.731464 7.623079 7.225662 11.307633 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771668 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607634 2.940756 37 H 4.828994 2.741412 2.729874 4.583037 2.163414 38 H 6.866378 5.069103 4.648069 2.675522 3.408054 39 H 6.187488 5.883552 4.634031 2.675960 3.408626 40 H 3.784554 4.035309 2.687867 4.592397 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521880 8.787642 8.671975 13.627038 9.876250 44 H 3.379661 5.139467 5.008726 9.885164 6.130625 45 H 2.556774 3.927360 3.540326 8.132680 4.485839 46 H 2.766980 4.796047 4.187497 8.573706 5.083854 47 H 2.690402 4.482078 4.395360 9.435929 5.582074 48 H 3.436364 5.706834 5.403155 10.241444 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428525 1.401925 0.000000 25 C 2.415850 2.790361 2.411549 1.386177 0.000000 26 C 8.036262 9.077171 9.030879 7.922157 6.712045 27 C 8.697868 9.605004 9.358670 8.136348 7.052403 28 C 10.081115 10.988210 10.717048 9.472531 8.413230 29 C 10.846587 11.853362 11.708250 10.518028 9.377290 30 C 10.332272 11.439214 11.457122 10.361454 9.131466 31 C 8.978951 10.109906 10.189646 9.146672 7.884836 32 H 7.950984 8.403055 8.135537 7.371979 6.861323 33 H 9.105895 10.073204 10.138297 9.240127 8.181450 34 H 5.102805 5.998488 5.846029 4.729616 3.535353 35 H 6.804425 8.074361 8.403163 7.546262 6.171286 36 H 2.932183 4.252800 5.275718 5.289042 4.291998 37 H 1.085006 2.132890 3.389730 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411063 3.874975 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247260 9.039764 8.662338 7.388250 6.405634 42 H 11.923644 12.919310 12.745114 11.534181 10.415444 43 H 11.065154 12.224293 12.324939 11.274812 10.012105 44 H 7.095102 8.253842 8.567159 7.791018 6.554653 45 H 5.426175 6.526759 6.825631 6.107259 4.917475 46 H 6.440607 7.428212 7.307455 6.150565 4.919982 47 H 6.779513 7.936334 8.091868 7.127198 5.814822 48 H 7.831911 8.934952 8.934950 7.822159 6.539946 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626961 5.615413 6.434897 7.196437 7.206173 33 H 3.175275 3.709769 4.123667 4.110915 3.623974 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106896 36 H 7.302169 8.312332 9.600642 10.033416 9.220821 37 H 8.340636 9.143673 10.514307 11.166366 10.527558 38 H 10.055495 10.629000 12.014577 12.850470 12.390212 39 H 8.144265 8.173412 9.454856 10.592521 10.577956 40 H 5.893167 6.116861 7.454674 8.467403 8.313503 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060392 45 H 3.463059 4.490891 5.717372 6.142636 5.438188 46 H 3.324185 3.653387 4.731833 5.436317 5.219645 47 H 4.007287 4.726376 5.636929 5.956818 5.402241 48 H 2.666389 3.192214 3.926271 4.231995 3.842709 31 32 33 34 35 31 C 0.000000 32 H 6.470692 0.000000 33 H 3.117104 4.163235 0.000000 34 H 4.434914 5.042235 4.992268 0.000000 35 H 2.835494 7.123683 4.774896 3.474305 0.000000 36 H 7.861099 8.762348 8.544073 5.215457 5.207899 37 H 9.150494 8.406348 9.278399 5.631149 6.818186 38 H 11.044662 9.158194 10.911165 7.021970 8.942641 39 H 9.440855 7.425867 9.519182 5.018955 8.084041 40 H 7.126626 6.496802 7.598621 2.751836 5.630519 41 H 3.369662 5.280048 4.272457 3.172681 4.523886 42 H 3.390750 7.977493 4.877990 6.933499 6.066760 43 H 2.136516 7.994202 4.119916 6.556854 4.579254 44 H 2.813419 5.156332 2.673256 3.645018 2.556160 45 H 4.109557 4.603398 3.784961 2.558643 3.023080 46 H 4.246823 7.427317 6.271340 2.645506 3.063039 47 H 4.425966 8.601981 6.839905 3.873589 2.512080 48 H 3.062083 7.887288 5.749837 3.741399 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312180 0.000000 38 H 4.712167 2.456459 0.000000 39 H 6.302973 4.960223 4.307014 0.000000 40 H 4.764225 4.301340 4.959152 2.472219 0.000000 41 H 8.207644 8.803778 10.085486 7.323713 5.425334 42 H 11.096164 12.249411 13.921803 11.567051 9.485211 43 H 9.734937 11.177493 13.144210 11.543317 9.235533 44 H 6.030346 7.107068 9.061097 8.306164 6.113440 45 H 4.832719 5.528826 7.345024 6.678451 4.606730 46 H 5.806964 6.876207 8.453113 6.377269 4.041469 47 H 5.372190 6.965002 8.865017 7.545880 5.158531 48 H 6.702985 8.111893 9.923972 8.087149 5.702621 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996549 4.538949 0.000000 45 H 4.566480 7.202008 6.089952 1.771774 0.000000 46 H 3.494500 6.390402 6.054175 4.766646 4.410674 47 H 4.896082 6.869825 5.981177 4.904670 4.824808 48 H 3.557384 5.128042 4.538493 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608597804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000030 0.000007 -0.000012 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2960. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2960. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 72. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000751 0.000000354 2 9 0.000000340 0.000001117 0.000000682 3 9 -0.000000476 0.000000302 -0.000000128 4 8 -0.000000171 -0.000000073 -0.000000023 5 7 0.000000812 -0.000000267 0.000000465 6 7 0.000000604 -0.000000526 0.000000069 7 7 0.000001231 -0.000000515 0.000000387 8 7 -0.000000116 0.000000059 -0.000000080 9 7 -0.000000364 -0.000002107 -0.000001133 10 6 0.000000994 -0.000000777 0.000000197 11 6 0.000000820 -0.000000210 0.000000446 12 6 0.000000552 0.000000312 0.000000384 13 6 -0.000000028 0.000000224 0.000000189 14 6 -0.000000155 0.000000690 0.000000169 15 6 -0.000000718 0.000000847 -0.000000020 16 6 -0.000000273 0.000000484 0.000000167 17 6 -0.000000048 0.000000296 0.000000163 18 6 -0.000000130 -0.000000001 -0.000000175 19 6 -0.000000560 -0.000001600 -0.000001145 20 6 -0.000000180 -0.000000470 -0.000000394 21 6 -0.000000002 -0.000000680 -0.000000185 22 6 -0.000000051 -0.000001076 -0.000000523 23 6 -0.000000191 -0.000001364 -0.000000759 24 6 -0.000000442 -0.000001160 -0.000000625 25 6 -0.000000378 -0.000000717 -0.000000566 26 6 -0.000000030 0.000000534 0.000000178 27 6 -0.000000260 0.000000320 0.000000053 28 6 -0.000000273 0.000000534 0.000000003 29 6 -0.000000133 0.000000881 0.000000334 30 6 0.000000039 0.000001099 0.000000593 31 6 0.000000118 0.000000909 0.000000442 32 1 0.000001068 -0.000001172 0.000000087 33 1 0.000000951 0.000000202 0.000000594 34 1 -0.000000158 -0.000000106 -0.000000237 35 1 -0.000000023 0.000000959 0.000000416 36 1 -0.000000013 0.000000326 0.000000149 37 1 0.000000134 -0.000000469 -0.000000104 38 1 0.000000024 -0.000001176 -0.000000527 39 1 -0.000000642 -0.000001323 -0.000000978 40 1 -0.000000504 -0.000000609 -0.000000572 41 1 -0.000000361 0.000000027 -0.000000179 42 1 -0.000000180 0.000001035 0.000000353 43 1 0.000000198 0.000001400 0.000000729 44 1 0.000000670 0.000000464 0.000000638 45 1 0.000000555 0.000000038 0.000000294 46 1 -0.000000814 0.000000538 -0.000000220 47 1 -0.000000807 0.000001063 0.000000005 48 1 -0.000000717 0.000000988 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000042 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= -2.09D-11 DEPred=-1.65D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.84476956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01328 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000032 0.000004 NO Predicted change in Energy=-1.878553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965489 7.979603 6.699427 2 9 0 -1.992928 10.817317 2.790000 3 9 0 2.391716 9.344658 -0.041144 4 8 0 1.083762 8.428165 4.480960 5 7 0 1.110818 11.214835 5.090537 6 7 0 2.125979 10.941474 5.938237 7 7 0 2.680519 12.652097 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766343 4.199564 11.972100 10 6 0 3.039770 11.828150 5.583330 11 6 0 1.458938 12.232365 4.281674 12 6 0 -0.109653 10.439078 5.114306 13 6 0 -0.053143 9.196325 4.182762 14 6 0 -1.352564 8.344649 4.379814 15 6 0 -1.369935 7.119551 3.456024 16 6 0 -1.475390 7.895775 5.810367 17 6 0 -2.183658 7.277682 8.054405 18 6 0 -0.864065 7.030349 7.772209 19 6 0 2.981162 4.681610 11.262026 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110613 6.362685 10.063655 22 6 0 0.820002 5.786793 10.912807 23 6 0 2.016300 5.273473 10.389818 24 6 0 2.265876 5.345487 9.012168 25 6 0 1.325434 5.920788 8.171878 26 6 0 0.072053 9.645870 2.730912 27 6 0 1.188580 9.284521 1.974888 28 6 0 1.303363 9.709067 0.659848 29 6 0 0.339646 10.492821 0.044271 30 6 0 -0.778891 10.860405 0.785717 31 6 0 -0.891560 10.436088 2.100025 32 1 0 3.997565 11.885205 6.083317 33 1 0 0.800421 12.633035 3.523718 34 1 0 0.898002 7.980132 5.330227 35 1 0 -2.210839 8.979669 4.144134 36 1 0 -2.733853 7.070064 8.960987 37 1 0 -1.020705 6.776028 10.485695 38 1 0 0.630804 5.739477 11.979769 39 1 0 3.190807 4.948460 8.607671 40 1 0 1.513917 5.969645 7.105314 41 1 0 1.961097 8.671641 2.422042 42 1 0 0.462829 10.805710 -0.986429 43 1 0 -1.565315 11.471707 0.356968 44 1 0 -0.941789 11.087789 4.836460 45 1 0 -0.251483 10.115237 6.146727 46 1 0 -0.490353 6.497012 3.635663 47 1 0 -2.265419 6.519785 3.637636 48 1 0 -1.371624 7.427558 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927689 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447158 3.883778 5.610027 2.852690 0.000000 6 N 5.939288 5.185770 6.194629 3.086518 1.350509 7 N 7.633137 5.325283 5.678063 4.516450 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385319 9 N 9.349190 12.699403 13.140762 9.010798 10.179477 10 C 7.219427 5.844016 6.182428 4.074443 2.083232 11 C 6.595989 4.017814 5.281636 3.827847 1.345665 12 C 4.088694 3.015326 5.833803 2.422630 1.446345 13 C 4.036803 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879159 2.439855 3.848551 15 C 3.715527 3.808566 5.597437 2.963713 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268816 17 C 1.714619 6.346602 9.525983 4.976862 5.927838 18 C 2.543212 6.359077 8.775227 4.071884 5.348032 19 C 8.188817 11.582906 12.241451 7.976193 9.179787 20 C 3.982842 7.642769 9.471576 4.748526 6.060817 21 C 4.699232 8.734582 10.828701 6.071180 7.054584 22 C 6.073791 9.959857 11.624015 6.958094 7.965365 23 C 6.764639 10.225720 11.203591 6.762862 8.012619 24 C 6.297183 9.316314 9.898063 5.606437 7.152803 25 C 4.981852 7.997008 8.961784 4.468581 6.129246 26 C 5.268037 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665982 28 C 7.595436 4.078148 1.344877 4.036066 4.683525 29 C 7.844187 3.617350 2.352990 4.949820 5.155658 30 C 6.931969 2.343692 3.610253 4.800010 4.714668 31 C 5.611594 1.354404 4.068872 3.688158 3.682272 32 H 8.007337 6.918983 6.822180 4.796761 3.125431 33 H 6.776550 3.411447 5.104300 4.321750 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250545 35 H 2.845900 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257545 10.605828 6.040634 6.851350 37 H 4.423415 8.746483 11.360317 6.573825 7.304391 38 H 6.770045 10.822213 12.672825 7.979120 8.813143 39 H 7.122443 9.754993 9.734839 5.794629 7.480912 40 H 4.926433 7.376979 7.951924 3.621683 5.633279 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125095 43 H 7.374420 2.555528 4.510091 5.769582 5.443744 44 H 4.150521 2.316473 6.159689 3.361969 2.072170 45 H 3.497462 3.846189 6.772742 2.721006 2.044631 46 H 4.208447 4.651657 5.471226 2.630916 5.190208 47 H 3.463485 4.388795 6.572841 3.945900 5.962666 48 H 4.611362 3.467375 4.882059 3.365832 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446435 0.000000 9 N 9.195197 11.291032 7.632473 0.000000 10 C 1.321805 1.358184 5.750350 9.976955 0.000000 11 C 2.203530 1.322417 5.676941 11.357494 2.087278 12 C 2.435019 3.603345 3.376480 10.049090 3.473956 13 C 3.297849 4.422836 2.970392 10.011488 4.295835 14 C 4.612206 5.903745 2.477551 10.051256 5.733745 15 C 5.743683 6.945889 3.172147 10.364904 6.792778 16 C 4.718315 6.437762 1.305080 8.894082 5.991811 17 C 6.039413 8.044845 2.306741 7.760520 7.355078 18 C 5.253638 7.379256 1.378673 6.862442 6.561251 19 C 8.261959 10.414766 6.486625 1.163221 9.128201 20 C 5.644368 7.883928 2.462906 5.393103 6.870754 21 C 6.556426 8.807997 3.732667 4.832395 7.737541 22 C 7.281666 9.533458 4.877861 3.510317 8.356356 23 C 7.207970 9.424021 5.089848 2.592209 8.192290 24 C 6.386211 8.563559 4.252124 3.510804 7.374331 25 C 5.553135 7.755988 2.871228 4.833460 6.673564 26 C 4.022951 4.382451 4.426895 11.345025 4.658967 27 C 4.396856 4.502871 5.181689 11.508515 4.787255 28 C 5.482419 5.080283 6.531169 12.821386 5.634385 29 C 6.175039 5.529955 7.207921 13.914756 6.305152 30 C 5.915514 5.427864 6.690447 13.789892 6.207721 31 C 4.908445 4.873114 5.365948 12.571721 5.433840 32 H 2.101074 2.151185 6.371510 9.685057 1.081949 33 H 3.232396 2.149346 6.170076 12.300215 3.147146 34 H 3.262997 5.058654 1.906681 8.162999 4.411176 35 H 5.086795 6.131016 3.322074 10.947747 6.144431 36 H 6.909616 8.932972 3.350806 7.717456 8.208695 37 H 6.923289 9.125800 4.073572 5.635902 8.126781 38 H 8.111500 10.342263 5.835941 3.493278 9.153660 39 H 6.646499 8.714843 4.891956 3.494492 7.516621 40 H 5.143517 7.243522 2.525530 5.647320 6.242335 41 H 4.188432 4.577605 4.923454 10.698692 4.595741 42 H 7.122886 6.256772 8.280926 14.915691 7.130760 43 H 6.712479 6.093368 7.452643 14.704488 6.974864 44 H 3.262901 3.954970 4.085791 10.978685 4.118102 45 H 2.525562 4.187328 2.767145 9.223507 3.752843 46 H 5.648034 6.985945 2.990065 9.638149 6.684027 47 H 6.642927 7.932705 3.470418 10.546510 7.753031 48 H 6.086543 6.954891 4.179176 11.326857 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393186 1.554156 0.000000 14 C 4.798803 2.543804 1.566103 0.000000 15 C 5.901278 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969533 2.522562 1.504346 2.481245 17 C 7.214630 4.789582 4.817666 3.915578 4.672500 18 C 6.681403 4.387826 4.270033 3.670743 4.346644 19 C 10.395017 8.971958 8.927802 8.919858 9.263329 20 C 7.400795 5.369046 5.282674 4.933505 5.478243 21 C 8.387368 6.411945 6.528226 6.146273 6.769012 22 C 9.269604 7.492037 7.594788 7.344567 7.885155 23 C 9.276112 7.683369 7.628821 7.543309 7.934235 24 C 8.393915 6.839673 6.597724 6.598998 6.872929 25 C 7.415357 5.641202 5.342534 5.237034 5.562492 26 C 3.319378 2.518484 1.525002 2.538028 2.997900 27 C 3.752884 3.588085 2.534632 3.622767 3.664268 28 C 4.416884 4.729876 3.809715 4.770087 4.655181 29 C 4.715338 5.090188 4.354571 5.125929 5.093297 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220193 6.637872 7.643571 33 H 1.081054 2.858611 3.601928 4.874269 5.925667 34 H 4.415382 2.666159 1.923663 2.470061 3.065416 35 H 4.905733 2.736072 2.168891 1.093359 2.154218 36 H 8.131716 5.747489 5.876957 4.951734 5.671625 37 H 8.626130 6.565041 6.820629 6.312882 7.046718 38 H 10.104656 8.352790 8.556338 8.275264 8.863509 39 H 8.646901 7.296815 6.938832 7.074679 7.214809 40 H 6.870053 5.155183 4.626927 4.613643 4.791263 41 H 4.048352 3.828855 2.726278 3.862660 3.817575 42 H 5.548017 6.138495 5.438463 6.176491 6.056581 43 H 5.012787 5.081097 4.701141 5.099711 5.346362 44 H 2.716860 1.091089 2.189668 2.811064 4.223248 45 H 3.299423 1.091275 2.177360 2.733010 4.179109 46 H 6.091908 4.227435 2.788685 2.170468 1.092470 47 H 6.849759 4.710492 3.514996 2.171235 1.092975 48 H 5.883051 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699226 0.000000 20 C 3.597316 2.535700 1.469431 4.229882 0.000000 21 C 4.722652 3.028502 2.502837 3.717684 1.403242 22 C 5.979258 4.406267 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800894 24 C 5.545500 4.944597 3.764677 2.452393 2.425339 25 C 4.161962 3.764133 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290126 6.762855 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529385 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730615 9.097342 31 C 4.534390 6.862921 6.616153 11.491486 7.769959 32 H 6.778148 7.957511 7.075128 8.929943 7.175037 33 H 5.731467 7.623100 7.225668 11.307617 8.093143 34 H 2.422941 4.172674 3.157569 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216049 6.607639 2.940759 37 H 4.829002 2.741402 2.729875 4.583035 2.163414 38 H 6.866382 5.069099 4.648070 2.675522 3.408055 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784550 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268945 9.752241 6.897213 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671979 13.627038 9.876253 44 H 3.379672 5.139487 5.008740 9.885169 6.130637 45 H 2.556775 3.927372 3.540336 8.132686 4.485849 46 H 2.766980 4.796041 4.187496 8.573711 5.083855 47 H 2.690400 4.482069 4.395357 9.435932 5.582072 48 H 3.436364 5.706830 5.403154 10.241448 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036280 9.077186 9.030880 7.922141 6.712027 27 C 8.697884 9.605017 9.358668 8.136330 7.052383 28 C 10.081130 10.988222 10.717046 9.472513 8.413212 29 C 10.846604 11.853375 11.708249 10.518012 9.377273 30 C 10.332291 11.439229 11.457123 10.361439 9.131450 31 C 8.978970 10.109922 10.189647 9.146657 7.884821 32 H 7.951003 8.403066 8.135500 7.371895 6.861242 33 H 9.105935 10.073234 10.138286 9.240075 8.181399 34 H 5.102821 5.998501 5.846029 4.729600 3.535332 35 H 6.804432 8.074367 8.403164 7.546258 6.171281 36 H 2.932176 4.252796 5.275723 5.289052 4.292009 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247273 9.039776 8.662335 7.388231 6.405613 42 H 11.923660 12.919323 12.745113 11.534164 10.415427 43 H 11.065173 12.224309 12.324940 11.274799 10.012090 44 H 7.095142 8.253876 8.567167 7.791000 6.554633 45 H 5.426216 6.526793 6.825638 6.107238 4.917449 46 H 6.440600 7.428208 7.307459 6.150578 4.919996 47 H 6.779498 7.936322 8.091870 7.127215 5.814840 48 H 7.831908 8.934950 8.934953 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626978 5.615438 6.434929 7.196470 7.206200 33 H 3.175250 3.709729 4.123626 4.110886 3.623961 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220824 37 H 8.340669 9.143703 10.514336 11.166397 10.527592 38 H 10.055519 10.629022 12.014599 12.850493 12.390237 39 H 8.144236 8.173380 9.454824 10.592491 10.577928 40 H 5.893131 6.116823 7.454639 8.467370 8.313471 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636927 5.956815 5.402240 48 H 2.666388 3.192213 3.926269 4.231992 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470711 0.000000 33 H 3.117095 4.163235 0.000000 34 H 4.434914 5.042225 4.992244 0.000000 35 H 2.835495 7.123683 4.774902 3.474304 0.000000 36 H 7.861104 8.762337 8.544099 5.215459 5.207898 37 H 9.150529 8.406406 9.278478 5.631176 6.818200 38 H 11.044687 9.158232 10.911220 7.021990 8.942649 39 H 9.440828 7.425743 9.519097 5.018927 8.084033 40 H 7.126594 6.496679 7.598531 2.751789 5.630510 41 H 3.369662 5.280069 4.272412 3.172680 4.523885 42 H 3.390750 7.977529 4.877961 6.933499 6.066762 43 H 2.136516 7.994229 4.119915 6.556854 4.579256 44 H 2.813417 5.156330 2.673270 3.645020 2.556164 45 H 4.109555 4.603392 3.784968 2.558645 3.023073 46 H 4.246819 7.427318 6.271317 2.645510 3.063039 47 H 4.425965 8.601980 6.839896 3.873591 2.512081 48 H 3.062080 7.887298 5.749819 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312157 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302986 4.960223 4.307014 0.000000 40 H 4.764241 4.301341 4.959151 2.472217 0.000000 41 H 8.207643 8.803805 10.085506 7.323679 5.425292 42 H 11.096166 12.249442 13.921826 11.567021 9.485178 43 H 9.734942 11.177527 13.144235 11.543290 9.235504 44 H 6.030367 7.107135 9.061146 8.306127 6.113394 45 H 4.832732 5.528893 7.345073 6.678412 4.606675 46 H 5.806958 6.876195 8.453104 6.377289 4.041496 47 H 5.372178 6.964975 8.864997 7.545906 5.158567 48 H 6.702979 8.111888 9.923968 8.087161 5.702636 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538946 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494495 6.390397 6.054170 4.766649 4.410676 47 H 4.896079 6.869823 5.981176 4.904675 4.824806 48 H 3.557384 5.128039 4.538489 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610405939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000032 -0.000007 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2875 885. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000102 0.000000773 0.000000310 2 9 0.000000308 0.000001121 0.000000682 3 9 -0.000000478 0.000000318 -0.000000148 4 8 -0.000000162 -0.000000035 -0.000000198 5 7 0.000000769 -0.000000019 0.000000251 6 7 0.000000854 -0.000000645 0.000000189 7 7 0.000000939 -0.000000455 0.000000256 8 7 -0.000000340 0.000000091 -0.000000067 9 7 -0.000000430 -0.000002064 -0.000001180 10 6 0.000000950 -0.000000962 0.000000308 11 6 0.000000937 -0.000000150 0.000000513 12 6 0.000000511 0.000000076 0.000000374 13 6 0.000000088 0.000000450 0.000000120 14 6 -0.000000237 0.000000650 0.000000214 15 6 -0.000000621 0.000000810 0.000000001 16 6 0.000000049 0.000000431 0.000000123 17 6 0.000000018 0.000000306 0.000000098 18 6 -0.000000092 -0.000000059 -0.000000063 19 6 -0.000000266 -0.000001797 -0.000000919 20 6 -0.000000202 -0.000000468 -0.000000255 21 6 -0.000000022 -0.000000603 -0.000000384 22 6 -0.000000040 -0.000001047 -0.000000530 23 6 -0.000000399 -0.000001254 -0.000000751 24 6 -0.000000490 -0.000001147 -0.000000854 25 6 -0.000000401 -0.000000776 -0.000000533 26 6 -0.000000023 0.000000516 0.000000259 27 6 -0.000000232 0.000000342 -0.000000004 28 6 -0.000000290 0.000000481 0.000000148 29 6 -0.000000140 0.000000916 0.000000300 30 6 0.000000079 0.000001104 0.000000488 31 6 0.000000124 0.000000908 0.000000529 32 1 0.000001087 -0.000001150 0.000000073 33 1 0.000000966 0.000000170 0.000000653 34 1 -0.000000184 -0.000000181 -0.000000092 35 1 -0.000000056 0.000000958 0.000000403 36 1 0.000000068 0.000000298 0.000000191 37 1 0.000000143 -0.000000409 -0.000000118 38 1 0.000000055 -0.000001162 -0.000000496 39 1 -0.000000632 -0.000001364 -0.000000952 40 1 -0.000000551 -0.000000612 -0.000000589 41 1 -0.000000351 0.000000035 -0.000000205 42 1 -0.000000179 0.000001026 0.000000364 43 1 0.000000184 0.000001399 0.000000742 44 1 0.000000659 0.000000484 0.000000546 45 1 0.000000549 0.000000080 0.000000370 46 1 -0.000000852 0.000000550 -0.000000237 47 1 -0.000000842 0.000001053 0.000000013 48 1 -0.000000723 0.000001016 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000032 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= 1.09D-11 DEPred=-1.88D-11 R=-5.81D-01 Trust test=-5.81D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.89922119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 -0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 0.00000 0.00000 1.89613 A37 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 0.00000 0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A60 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A61 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A62 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08691 0.00000 0.00000 0.00000 0.00000 2.08692 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 A73 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A74 2.13726 0.00000 0.00000 0.00000 0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 -0.00000 -0.00000 2.10169 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-0.00000 -0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.893368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979602 6.699424 2 9 0 -1.992927 10.817312 2.790000 3 9 0 2.391724 9.344670 -0.041139 4 8 0 1.083766 8.428163 4.480960 5 7 0 1.110811 11.214838 5.090537 6 7 0 2.125984 10.941473 5.938223 7 7 0 2.680495 12.652120 4.565143 8 7 0 -0.489387 7.380082 6.492348 9 7 0 3.766336 4.199554 11.972102 10 6 0 3.039764 11.828162 5.583319 11 6 0 1.458914 12.232382 4.281685 12 6 0 -0.109654 10.439072 5.114309 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379811 15 6 0 -1.369926 7.119546 3.456021 16 6 0 -1.475388 7.895769 5.810364 17 6 0 -2.183656 7.277683 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981157 4.681603 11.262027 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362719 10.063659 22 6 0 0.820017 5.786825 10.912812 23 6 0 2.016296 5.273468 10.389818 24 6 0 2.265857 5.345447 9.012164 25 6 0 1.325417 5.920749 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303369 9.709074 0.659852 29 6 0 0.339652 10.492826 0.044275 30 6 0 -0.778887 10.860406 0.785719 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997564 11.885218 6.083296 33 1 0 0.800386 12.633057 3.523742 34 1 0 0.898005 7.980128 5.330227 35 1 0 -2.210837 8.979661 4.144129 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020674 6.776093 10.485700 38 1 0 0.630832 5.739537 11.979778 39 1 0 3.190774 4.948390 8.607664 40 1 0 1.513886 5.969580 7.105305 41 1 0 1.961104 8.671647 2.422044 42 1 0 0.462835 10.805718 -0.986424 43 1 0 -1.565312 11.471707 0.356970 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251480 10.115230 6.146730 46 1 0 -0.490344 6.497007 3.635661 47 1 0 -2.265410 6.519778 3.637630 48 1 0 -1.371613 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447153 3.883772 5.610024 2.852696 0.000000 6 N 5.939291 5.185764 6.194609 3.086513 1.350509 7 N 7.633131 5.325272 5.678067 4.516464 2.192197 8 N 2.556047 5.270917 7.405866 2.760247 4.385323 9 N 9.349189 12.699402 13.140766 9.010800 10.179486 10 C 7.219428 5.844007 6.182412 4.074447 2.083232 11 C 6.595978 4.017805 5.281650 3.827863 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715531 3.808568 5.597439 2.963711 5.059360 16 C 1.737195 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525983 4.976861 5.927833 18 C 2.543212 6.359074 8.775228 4.071884 5.348032 19 C 8.188816 11.582905 12.241454 7.976194 9.179795 20 C 3.982842 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734568 10.828693 6.071168 7.054561 22 C 6.073791 9.959845 11.624008 6.958084 7.965347 23 C 6.764638 10.225718 11.203593 6.762863 8.012625 24 C 6.297181 9.316322 9.898077 5.606450 7.152834 25 C 4.981850 7.997017 8.961797 4.468596 6.129279 26 C 5.268035 2.374853 3.627100 2.359879 3.018028 27 C 6.424979 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683522 29 C 7.844186 3.617350 2.352990 4.949820 5.155653 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682267 32 H 8.007342 6.918973 6.822156 4.796762 3.125431 33 H 6.776533 3.411437 5.104334 4.321772 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851345 37 H 4.423417 8.746458 11.360299 6.573804 7.304346 38 H 6.770046 10.822195 12.672812 7.979105 8.813111 39 H 7.122441 9.755009 9.734862 5.794651 7.480962 40 H 4.926429 7.376998 7.951949 3.621715 5.633337 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994215 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150508 2.316473 6.159691 3.361969 2.072169 45 H 3.497457 3.846191 6.772741 2.721005 2.044632 46 H 4.208451 4.651659 5.471230 2.630915 5.190210 47 H 3.463492 4.388796 6.572842 3.945899 5.962667 48 H 4.611365 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446445 0.000000 9 N 9.195212 11.291057 7.632473 0.000000 10 C 1.321805 1.358184 5.750361 9.976979 0.000000 11 C 2.203530 1.322417 5.676947 11.357510 2.087278 12 C 2.435019 3.603345 3.376479 10.049090 3.473956 13 C 3.297844 4.422840 2.970392 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172145 10.364901 6.792778 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039419 8.044842 2.306741 7.760518 7.355082 18 C 5.253645 7.379261 1.378673 6.862442 6.561260 19 C 8.261972 10.414788 6.486625 1.163221 9.128224 20 C 5.644378 7.883937 2.462906 5.393102 6.870767 21 C 6.556409 8.807976 3.732663 4.832395 7.737525 22 C 7.281653 9.533444 4.877859 3.510317 8.356346 23 C 7.207983 9.424039 5.089848 2.592210 8.192310 24 C 6.386250 8.563609 4.252126 3.510804 7.374382 25 C 5.553176 7.756036 2.871231 4.833460 6.673613 26 C 4.022939 4.382451 4.426895 11.345026 4.658958 27 C 4.396839 4.502876 5.181691 11.508517 4.787243 28 C 5.482400 5.080284 6.531170 12.821389 5.634370 29 C 6.175022 5.529949 7.207921 13.914758 6.305135 30 C 5.915501 5.427854 6.690447 13.789893 6.207705 31 C 4.908434 4.873106 5.365947 12.571721 5.433828 32 H 2.101074 2.151185 6.371523 9.685088 1.081949 33 H 3.232397 2.149346 6.170080 12.300228 3.147146 34 H 3.262998 5.058669 1.906682 8.163000 4.411185 35 H 5.086796 6.131014 3.322074 10.947747 6.144430 36 H 6.909622 8.932967 3.350806 7.717452 8.208698 37 H 6.923250 9.125752 4.073565 5.635904 8.126740 38 H 8.111473 10.342231 5.835937 3.493278 9.153633 39 H 6.646558 8.714919 4.891960 3.494491 7.516696 40 H 5.143585 7.243600 2.525537 5.647320 6.242413 41 H 4.188414 4.577616 4.923456 10.698695 4.595732 42 H 7.122867 6.256765 8.280926 14.915694 7.130742 43 H 6.712466 6.093354 7.452642 14.704488 6.974848 44 H 3.262904 3.954966 4.085785 10.978682 4.118101 45 H 2.525567 4.187327 2.767144 9.223504 3.752846 46 H 5.648030 6.985955 2.990063 9.638146 6.684028 47 H 6.642926 7.932709 3.470417 10.546507 7.753033 48 H 6.086535 6.954893 4.179174 11.326854 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393192 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214622 4.789574 4.817664 3.915578 4.672503 18 C 6.681403 4.387820 4.270031 3.670743 4.346645 19 C 10.395031 8.971956 8.927802 8.919857 9.263327 20 C 7.400799 5.369041 5.282672 4.933504 5.478243 21 C 8.387344 6.411920 6.528212 6.146269 6.769016 22 C 9.269586 7.492017 7.594777 7.344563 7.885158 23 C 9.276123 7.683367 7.628820 7.543308 7.934233 24 C 8.393954 6.839689 6.597735 6.599000 6.872923 25 C 7.415395 5.641220 5.342546 5.237036 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752897 3.588085 2.534632 3.622768 3.664270 28 C 4.416894 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633992 31 C 3.675736 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858610 3.601939 4.874273 5.925678 34 H 4.415397 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131706 5.747480 5.876955 4.951734 5.671630 37 H 8.626080 6.564999 6.820605 6.312874 7.046724 38 H 10.104622 8.352760 8.556321 8.275258 8.863514 39 H 8.646963 7.296844 6.938851 7.074684 7.214799 40 H 6.870119 5.155221 4.626953 4.613649 4.791250 41 H 4.048370 3.828854 2.726278 3.862662 3.817576 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012780 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091919 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831610 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502837 3.717684 1.403242 22 C 5.979255 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428989 2.800893 24 C 5.545500 4.944593 3.764676 2.452393 2.425339 25 C 4.161963 3.764129 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875479 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769958 32 H 6.778156 7.957520 7.075141 8.929973 7.175055 33 H 5.731465 7.623086 7.225664 11.307628 8.093144 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883554 4.634031 2.675960 3.408626 40 H 3.784553 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752244 6.897214 42 H 7.643353 10.059201 9.629523 13.923767 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379665 5.139473 5.008731 9.885165 6.130628 45 H 2.556775 3.927365 3.540330 8.132682 4.485842 46 H 2.766980 4.796045 4.187497 8.573708 5.083855 47 H 2.690402 4.482075 4.395359 9.435930 5.582073 48 H 3.436364 5.706833 5.403154 10.241445 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036268 9.077176 9.030879 7.922152 6.712039 27 C 8.697873 9.605008 9.358670 8.136342 7.052397 28 C 10.081120 10.988214 10.717048 9.472525 8.413224 29 C 10.846593 11.853366 11.708250 10.518023 9.377285 30 C 10.332278 11.439219 11.457122 10.361449 9.131461 31 C 8.978957 10.109911 10.189646 9.146667 7.884831 32 H 7.950992 8.403060 8.135527 7.371953 6.861298 33 H 9.105908 10.073214 10.138294 9.240111 8.181434 34 H 5.102810 5.998493 5.846029 4.729611 3.535346 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932181 4.252798 5.275719 5.289045 4.292002 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247264 9.039768 8.662337 7.388244 6.405627 42 H 11.923649 12.919314 12.745114 11.534176 10.415439 43 H 11.065160 12.224298 12.324939 11.274808 10.012100 44 H 7.095114 8.253853 8.567161 7.791012 6.554647 45 H 5.426188 6.526770 6.825633 6.107252 4.917466 46 H 6.440605 7.428211 7.307457 6.150570 4.919987 47 H 6.779508 7.936331 8.091869 7.127204 5.814829 48 H 7.831910 8.934951 8.934951 7.822162 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626966 5.615420 6.434907 7.196447 7.206180 33 H 3.175268 3.709758 4.123655 4.110907 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312332 9.600643 10.033417 9.220822 37 H 8.340647 9.143683 10.514316 11.166376 10.527569 38 H 10.055503 10.629007 12.014585 12.850477 12.390220 39 H 8.144256 8.173402 9.454846 10.592512 10.577947 40 H 5.893155 6.116849 7.454663 8.467392 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438187 46 H 3.324184 3.653385 4.731831 5.436315 5.219644 47 H 4.007286 4.726375 5.636928 5.956817 5.402241 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470697 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042232 4.992261 0.000000 35 H 2.835494 7.123683 4.774898 3.474304 0.000000 36 H 7.861101 8.762347 8.544081 5.215458 5.207899 37 H 9.150505 8.406369 9.278424 5.631158 6.818190 38 H 11.044670 9.158208 10.911183 7.021977 8.942643 39 H 9.440847 7.425828 9.519156 5.018946 8.084039 40 H 7.126616 6.496763 7.598592 2.751820 5.630516 41 H 3.369662 5.280054 4.272444 3.172681 4.523885 42 H 3.390750 7.977504 4.877982 6.933499 6.066761 43 H 2.136516 7.994209 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673260 3.645019 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246821 7.427317 6.271333 2.645507 3.063039 47 H 4.425966 8.601980 6.839903 3.873590 2.512080 48 H 3.062082 7.887291 5.749832 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312172 0.000000 38 H 4.712164 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764230 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803787 10.085493 7.323702 5.425320 42 H 11.096165 12.249421 13.921810 11.567042 9.485200 43 H 9.734938 11.177504 13.144218 11.543308 9.235523 44 H 6.030354 7.107089 9.061113 8.306152 6.113425 45 H 4.832724 5.528847 7.345039 6.678439 4.606712 46 H 5.806962 6.876203 8.453110 6.377276 4.041478 47 H 5.372186 6.964993 8.865011 7.545889 5.158543 48 H 6.702983 8.111891 9.923971 8.087153 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494498 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981177 4.904671 4.824808 48 H 3.557384 5.128041 4.538492 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609084420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000022 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1110 586. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000097 0.000000733 0.000000370 2 9 0.000000315 0.000001125 0.000000695 3 9 -0.000000497 0.000000310 -0.000000115 4 8 -0.000000141 -0.000000070 -0.000000072 5 7 0.000000626 -0.000000270 0.000000352 6 7 0.000000802 -0.000000577 0.000000241 7 7 0.000001119 -0.000000651 0.000000462 8 7 -0.000000087 0.000000068 -0.000000129 9 7 -0.000000355 -0.000002109 -0.000001124 10 6 0.000000982 -0.000000671 0.000000080 11 6 0.000001063 -0.000000034 0.000000431 12 6 0.000000474 0.000000207 0.000000378 13 6 -0.000000006 0.000000231 0.000000210 14 6 -0.000000163 0.000000691 0.000000183 15 6 -0.000000700 0.000000838 -0.000000017 16 6 -0.000000269 0.000000506 0.000000127 17 6 -0.000000079 0.000000307 0.000000140 18 6 -0.000000207 -0.000000010 -0.000000087 19 6 -0.000000645 -0.000001554 -0.000001228 20 6 -0.000000177 -0.000000476 -0.000000359 21 6 -0.000000017 -0.000000677 -0.000000164 22 6 0.000000032 -0.000001115 -0.000000566 23 6 -0.000000160 -0.000001384 -0.000000693 24 6 -0.000000453 -0.000001163 -0.000000560 25 6 -0.000000327 -0.000000744 -0.000000578 26 6 -0.000000047 0.000000539 0.000000215 27 6 -0.000000209 0.000000311 0.000000001 28 6 -0.000000279 0.000000537 0.000000005 29 6 -0.000000138 0.000000881 0.000000354 30 6 0.000000078 0.000001092 0.000000546 31 6 0.000000098 0.000000935 0.000000423 32 1 0.000001020 -0.000001187 0.000000073 33 1 0.000000920 0.000000179 0.000000590 34 1 -0.000000174 -0.000000119 -0.000000203 35 1 -0.000000031 0.000000964 0.000000411 36 1 0.000000022 0.000000324 0.000000138 37 1 0.000000131 -0.000000461 -0.000000116 38 1 0.000000012 -0.000001173 -0.000000536 39 1 -0.000000649 -0.000001312 -0.000000985 40 1 -0.000000516 -0.000000595 -0.000000591 41 1 -0.000000354 0.000000023 -0.000000175 42 1 -0.000000181 0.000001030 0.000000366 43 1 0.000000197 0.000001396 0.000000739 44 1 0.000000659 0.000000487 0.000000613 45 1 0.000000558 0.000000039 0.000000336 46 1 -0.000000815 0.000000537 -0.000000221 47 1 -0.000000811 0.000001066 0.000000009 48 1 -0.000000718 0.000000996 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000048 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= -1.00D-11 DEPred=-8.89D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.33744829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -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 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.992274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965490 7.979603 6.699428 2 9 0 -1.992927 10.817320 2.790000 3 9 0 2.391711 9.344651 -0.041146 4 8 0 1.083762 8.428166 4.480961 5 7 0 1.110821 11.214835 5.090535 6 7 0 2.125981 10.941476 5.938239 7 7 0 2.680527 12.652090 4.565133 8 7 0 -0.489388 7.380092 6.492353 9 7 0 3.766344 4.199565 11.972100 10 6 0 3.039774 11.828148 5.583329 11 6 0 1.458946 12.232360 4.281668 12 6 0 -0.109651 10.439080 5.114306 13 6 0 -0.053143 9.196327 4.182762 14 6 0 -1.352565 8.344652 4.379817 15 6 0 -1.369939 7.119554 3.456027 16 6 0 -1.475391 7.895778 5.810370 17 6 0 -2.183659 7.277681 8.054406 18 6 0 -0.864066 7.030350 7.772211 19 6 0 2.981163 4.681611 11.262026 20 6 0 0.123593 6.433526 8.681912 21 6 0 -0.110622 6.362665 10.063654 22 6 0 0.819993 5.786773 10.912805 23 6 0 2.016301 5.273474 10.389818 24 6 0 2.265885 5.345508 9.012171 25 6 0 1.325443 5.920808 8.171881 26 6 0 0.072052 9.645870 2.730912 27 6 0 1.188578 9.284518 1.974887 28 6 0 1.303360 9.709063 0.659847 29 6 0 0.339644 10.492817 0.044270 30 6 0 -0.778892 10.860404 0.785716 31 6 0 -0.891561 10.436088 2.100025 32 1 0 3.997568 11.885203 6.083317 33 1 0 0.800432 12.633028 3.523708 34 1 0 0.898001 7.980134 5.330228 35 1 0 -2.210840 8.979674 4.144137 36 1 0 -2.733855 7.070063 8.960987 37 1 0 -1.020722 6.775992 10.485692 38 1 0 0.630788 5.739441 11.979765 39 1 0 3.190824 4.948497 8.607676 40 1 0 1.513933 5.969680 7.105320 41 1 0 1.961094 8.671638 2.422041 42 1 0 0.462826 10.805705 -0.986431 43 1 0 -1.565316 11.471706 0.356967 44 1 0 -0.941786 11.087793 4.836458 45 1 0 -0.251481 10.115241 6.146727 46 1 0 -0.490357 6.497014 3.635665 47 1 0 -2.265423 6.519789 3.637641 48 1 0 -1.371629 7.427560 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638884 4.246577 4.795845 0.000000 5 N 5.447162 3.883779 5.610028 2.852689 0.000000 6 N 5.939290 5.185771 6.194635 3.086520 1.350509 7 N 7.633142 5.325285 5.678060 4.516446 2.192197 8 N 2.556046 5.270918 7.405865 2.760246 4.385318 9 N 9.349190 12.699404 13.140761 9.010798 10.179477 10 C 7.219430 5.844018 6.182431 4.074442 2.083233 11 C 6.595994 4.017815 5.281632 3.827842 1.345665 12 C 4.088699 3.015326 5.833804 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439855 3.848551 15 C 3.715524 3.808566 5.597436 2.963714 5.059359 16 C 1.737195 4.233897 7.161979 2.932580 4.268816 17 C 1.714619 6.346605 9.525982 4.976863 5.927842 18 C 2.543212 6.359079 8.775227 4.071885 5.348035 19 C 8.188817 11.582906 12.241450 7.976193 9.179787 20 C 3.982842 7.642770 9.471576 4.748527 6.060819 21 C 4.699231 8.734590 10.828707 6.071187 7.054601 22 C 6.073791 9.959864 11.624020 6.958100 7.965379 23 C 6.764640 10.225721 11.203590 6.762863 8.012620 24 C 6.297184 9.316310 9.898057 5.606431 7.152790 25 C 4.981854 7.997003 8.961777 4.468574 6.129232 26 C 5.268038 2.374853 3.627100 2.359879 3.018031 27 C 6.424980 3.624343 2.348518 2.650421 3.665983 28 C 7.595436 4.078148 1.344877 4.036066 4.683526 29 C 7.844188 3.617350 2.352990 4.949820 5.155659 30 C 6.931971 2.343692 3.610253 4.800010 4.714669 31 C 5.611596 1.354404 4.068872 3.688158 3.682273 32 H 8.007339 6.918985 6.822186 4.796762 3.125431 33 H 6.776557 3.411448 5.104290 4.321744 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250544 35 H 2.845901 2.293058 6.231635 3.357381 4.114006 36 H 2.448585 7.257547 10.605828 6.040635 6.851356 37 H 4.423415 8.746496 11.360327 6.573837 7.304419 38 H 6.770044 10.822224 12.672833 7.979129 8.813165 39 H 7.122445 9.754984 9.734828 5.794617 7.480888 40 H 4.926435 7.376968 7.951911 3.621665 5.633250 41 H 6.560959 4.513716 2.589530 2.251254 3.783078 42 H 8.877647 4.504696 2.597853 5.994216 6.125096 43 H 7.374421 2.555528 4.510091 5.769582 5.443745 44 H 4.150527 2.316473 6.159689 3.361969 2.072171 45 H 3.497466 3.846188 6.772743 2.721006 2.044631 46 H 4.208444 4.651657 5.471224 2.630917 5.190208 47 H 3.463480 4.388795 6.572839 3.945900 5.962666 48 H 4.611359 3.467374 4.882058 3.365833 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453162 6.446434 0.000000 9 N 9.195197 11.291030 7.632473 0.000000 10 C 1.321805 1.358184 5.750349 9.976953 0.000000 11 C 2.203530 1.322417 5.676939 11.357493 2.087278 12 C 2.435019 3.603345 3.376481 10.049091 3.473956 13 C 3.297851 4.422834 2.970392 10.011488 4.295836 14 C 4.612207 5.903744 2.477551 10.051256 5.733745 15 C 5.743684 6.945887 3.172148 10.364904 6.792778 16 C 4.718315 6.437761 1.305080 8.894082 5.991810 17 C 6.039416 8.044850 2.306741 7.760520 7.355082 18 C 5.253640 7.379258 1.378673 6.862442 6.561253 19 C 8.261958 10.414764 6.486625 1.163221 9.128200 20 C 5.644370 7.883929 2.462906 5.393102 6.870755 21 C 6.556444 8.808015 3.732669 4.832394 7.737559 22 C 7.281681 9.533474 4.877863 3.510316 8.356372 23 C 7.207971 9.424020 5.089848 2.592209 8.192289 24 C 6.386196 8.563541 4.252123 3.510803 7.374313 25 C 5.553119 7.755969 2.871226 4.833460 6.673545 26 C 4.022954 4.382450 4.426895 11.345025 4.658969 27 C 4.396861 4.502868 5.181689 11.508514 4.787257 28 C 5.482424 5.080281 6.531169 12.821386 5.634388 29 C 6.175044 5.529954 7.207921 13.914756 6.305156 30 C 5.915518 5.427864 6.690447 13.789893 6.207723 31 C 4.908448 4.873114 5.365948 12.571721 5.433842 32 H 2.101074 2.151185 6.371508 9.685054 1.081949 33 H 3.232397 2.149346 6.170075 12.300214 3.147145 34 H 3.262998 5.058651 1.906681 8.162999 4.411175 35 H 5.086795 6.131016 3.322074 10.947747 6.144430 36 H 6.909620 8.932978 3.350807 7.717457 8.208699 37 H 6.923318 9.125832 4.073575 5.635902 8.126813 38 H 8.111524 10.342289 5.835943 3.493278 9.153686 39 H 6.646472 8.714810 4.891954 3.494492 7.516588 40 H 5.143484 7.243487 2.525527 5.647319 6.242299 41 H 4.188437 4.577601 4.923453 10.698691 4.595743 42 H 7.122890 6.256772 8.280926 14.915691 7.130764 43 H 6.712482 6.093369 7.452643 14.704488 6.974867 44 H 3.262900 3.954971 4.085792 10.978687 4.118102 45 H 2.525560 4.187328 2.767146 9.223509 3.752843 46 H 5.648036 6.985942 2.990066 9.638150 6.684027 47 H 6.642928 7.932704 3.470418 10.546510 7.753031 48 H 6.086545 6.954889 4.179177 11.326858 6.993617 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393183 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901276 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969534 2.522563 1.504346 2.481244 17 C 7.214636 4.789587 4.817668 3.915578 4.672498 18 C 6.681406 4.387829 4.270034 3.670743 4.346643 19 C 10.395016 8.971959 8.927802 8.919858 9.263329 20 C 7.400797 5.369049 5.282675 4.933505 5.478243 21 C 8.387385 6.411959 6.528233 6.146276 6.769010 22 C 9.269619 7.492049 7.594794 7.344569 7.885154 23 C 9.276112 7.683371 7.628822 7.543309 7.934235 24 C 8.393900 6.839664 6.597719 6.598997 6.872932 25 C 7.415341 5.641192 5.342527 5.237032 5.562496 26 C 3.319375 2.518484 1.525002 2.538028 2.997899 27 C 3.752880 3.588086 2.534632 3.622767 3.664267 28 C 4.416879 4.729876 3.809715 4.770087 4.655180 29 C 4.715335 5.090188 4.354571 5.125929 5.093296 30 C 4.371711 4.400237 3.851725 4.424440 4.633989 31 C 3.675737 3.114046 2.564712 3.127952 3.614828 32 H 3.132262 4.460886 5.220194 6.637872 7.643572 33 H 1.081054 2.858611 3.601924 4.874267 5.925662 34 H 4.415378 2.666159 1.923663 2.470061 3.065417 35 H 4.905732 2.736072 2.168890 1.093359 2.154218 36 H 8.131723 5.747494 5.876959 4.951733 5.671622 37 H 8.626160 6.565064 6.820642 6.312886 7.046714 38 H 10.104680 8.352808 8.556347 8.275266 8.863506 39 H 8.646873 7.296799 6.938822 7.074676 7.214813 40 H 6.870021 5.155162 4.626912 4.613639 4.791269 41 H 4.048347 3.828855 2.726278 3.862660 3.817574 42 H 5.548014 6.138495 5.438463 6.176490 6.056580 43 H 5.012786 5.081097 4.701141 5.099711 5.346361 44 H 2.716862 1.091089 2.189668 2.811064 4.223248 45 H 3.299424 1.091275 2.177360 2.733010 4.179109 46 H 6.091905 4.227435 2.788685 2.170468 1.092470 47 H 6.849757 4.710492 3.514996 2.171235 1.092975 48 H 5.883048 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610885 5.699225 0.000000 20 C 3.597317 2.535700 1.469431 4.229881 0.000000 21 C 4.722654 3.028501 2.502837 3.717683 1.403242 22 C 5.979259 4.406266 3.774371 2.452344 2.424901 23 C 6.327696 5.206790 4.270246 1.428988 2.800894 24 C 5.545499 4.944599 3.764677 2.452392 2.425339 25 C 4.161961 3.764135 2.486920 3.718334 1.402660 26 C 3.865289 6.247891 5.756036 10.290126 6.762855 27 C 4.871987 7.236016 6.550083 10.519081 7.365225 28 C 6.126772 8.529386 7.903098 11.853122 8.744971 29 C 6.579276 8.992577 8.553284 12.906812 9.546381 30 C 5.875480 8.224544 7.967915 12.730615 9.097343 31 C 4.534390 6.862923 6.616155 11.491487 7.769961 32 H 6.778148 7.957514 7.075129 8.929941 7.175038 33 H 5.731468 7.623107 7.225671 11.307616 8.093146 34 H 2.422941 4.172675 3.157570 7.099721 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607640 2.940760 37 H 4.829005 2.741399 2.729876 4.583035 2.163415 38 H 6.866383 5.069097 4.648070 2.675522 3.408055 39 H 6.187483 5.883560 4.634032 2.675960 3.408626 40 H 3.784548 4.035322 2.687870 4.592395 2.152636 41 H 4.887961 7.130613 6.268945 9.752240 6.897213 42 H 7.643354 10.059203 9.629525 13.923765 10.616397 43 H 6.521883 8.787648 8.671980 13.627039 9.876254 44 H 3.379673 5.139493 5.008744 9.885171 6.130640 45 H 2.556776 3.927378 3.540340 8.132688 4.485853 46 H 2.766980 4.796039 4.187496 8.573711 5.083855 47 H 2.690400 4.482065 4.395355 9.435932 5.582071 48 H 3.436364 5.706827 5.403153 10.241449 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036287 9.077192 9.030880 7.922136 6.712021 27 C 8.697890 9.605022 9.358668 8.136324 7.052377 28 C 10.081136 10.988228 10.717046 9.472507 8.413205 29 C 10.846610 11.853381 11.708249 10.518006 9.377267 30 C 10.332298 11.439235 11.457123 10.361434 9.131444 31 C 8.978977 10.109928 10.189648 9.146652 7.884815 32 H 7.951022 8.403082 8.135499 7.371874 6.861222 33 H 9.105952 10.073249 10.138286 9.240061 8.181384 34 H 5.102827 5.998507 5.846029 4.729595 3.535325 35 H 6.804435 8.074369 8.403164 7.546256 6.171279 36 H 2.932172 4.252794 5.275724 5.289055 4.292013 37 H 1.085006 2.132888 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411329 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247279 9.039781 8.662335 7.388224 6.405606 42 H 11.923666 12.919329 12.745113 11.534159 10.415422 43 H 11.065180 12.224316 12.324941 11.274794 10.012085 44 H 7.095156 8.253888 8.567169 7.790993 6.554625 45 H 5.426232 6.526806 6.825641 6.107230 4.917440 46 H 6.440598 7.428205 7.307460 6.150582 4.920001 47 H 6.779491 7.936317 8.091870 7.127220 5.814847 48 H 7.831907 8.934949 8.934954 7.822170 6.539957 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626981 5.615442 6.434934 7.196474 7.206203 33 H 3.175244 3.709719 4.123616 4.110878 3.623956 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312333 9.600643 10.033419 9.220826 37 H 8.340682 9.143715 10.514347 11.166409 10.527604 38 H 10.055529 10.629031 12.014608 12.850502 12.390246 39 H 8.144225 8.173369 9.454813 10.592480 10.577918 40 H 5.893117 6.116808 7.454625 8.467358 8.313460 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996111 4.060389 45 H 3.463059 4.490893 5.717374 6.142636 5.438186 46 H 3.324180 3.653380 4.731825 5.436309 5.219639 47 H 4.007285 4.726373 5.636926 5.956814 5.402239 48 H 2.666387 3.192213 3.926268 4.231991 3.842704 31 32 33 34 35 31 C 0.000000 32 H 6.470714 0.000000 33 H 3.117091 4.163235 0.000000 34 H 4.434914 5.042224 4.992240 0.000000 35 H 2.835496 7.123683 4.774901 3.474303 0.000000 36 H 7.861106 8.762341 8.544107 5.215460 5.207898 37 H 9.150542 8.406438 9.278508 5.631187 6.818205 38 H 11.044696 9.158259 10.911243 7.021998 8.942652 39 H 9.440818 7.425707 9.519072 5.018917 8.084030 40 H 7.126582 6.496641 7.598502 2.751771 5.630506 41 H 3.369662 5.280073 4.272402 3.172680 4.523885 42 H 3.390750 7.977534 4.877954 6.933499 6.066762 43 H 2.136516 7.994232 4.119912 6.556854 4.579256 44 H 2.813416 5.156330 2.673273 3.645020 2.556164 45 H 4.109555 4.603391 3.784970 2.558645 3.023072 46 H 4.246818 7.427319 6.271311 2.645511 3.063039 47 H 4.425964 8.601980 6.839893 3.873592 2.512081 48 H 3.062079 7.887300 5.749813 3.741405 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312148 0.000000 38 H 4.712154 2.456456 0.000000 39 H 6.302990 4.960222 4.307014 0.000000 40 H 4.764246 4.301341 4.959151 2.472216 0.000000 41 H 8.207643 8.803816 10.085514 7.323667 5.425277 42 H 11.096167 12.249454 13.921835 11.567011 9.485166 43 H 9.734943 11.177540 13.144245 11.543281 9.235493 44 H 6.030373 7.107159 9.061164 8.306112 6.113376 45 H 4.832738 5.528919 7.345091 6.678397 4.606654 46 H 5.806955 6.876191 8.453100 6.377295 4.041505 47 H 5.372174 6.964965 8.864989 7.545916 5.158580 48 H 6.702976 8.111886 9.923966 8.087165 5.702641 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494493 6.390394 6.054169 4.766649 4.410676 47 H 4.896078 6.869822 5.981175 4.904675 4.824806 48 H 3.557384 5.128037 4.538488 4.413757 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610051034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000035 -0.000007 0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2311 238. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000129 0.000000781 0.000000303 2 9 0.000000313 0.000001118 0.000000683 3 9 -0.000000473 0.000000321 -0.000000155 4 8 -0.000000159 -0.000000039 -0.000000195 5 7 0.000000768 -0.000000031 0.000000254 6 7 0.000000826 -0.000000630 0.000000144 7 7 0.000000991 -0.000000435 0.000000280 8 7 -0.000000352 0.000000088 -0.000000062 9 7 -0.000000450 -0.000002049 -0.000001199 10 6 0.000000970 -0.000000966 0.000000316 11 6 0.000000873 -0.000000191 0.000000536 12 6 0.000000513 0.000000101 0.000000379 13 6 0.000000079 0.000000473 0.000000096 14 6 -0.000000231 0.000000672 0.000000217 15 6 -0.000000621 0.000000798 0.000000001 16 6 0.000000082 0.000000404 0.000000128 17 6 0.000000025 0.000000296 0.000000091 18 6 -0.000000066 -0.000000065 -0.000000054 19 6 -0.000000123 -0.000001887 -0.000000789 20 6 -0.000000202 -0.000000470 -0.000000238 21 6 -0.000000052 -0.000000582 -0.000000450 22 6 -0.000000129 -0.000001005 -0.000000501 23 6 -0.000000435 -0.000001235 -0.000000771 24 6 -0.000000487 -0.000001136 -0.000000975 25 6 -0.000000447 -0.000000753 -0.000000548 26 6 -0.000000028 0.000000521 0.000000239 27 6 -0.000000258 0.000000354 0.000000012 28 6 -0.000000281 0.000000466 0.000000174 29 6 -0.000000141 0.000000923 0.000000290 30 6 0.000000076 0.000001106 0.000000482 31 6 0.000000150 0.000000876 0.000000565 32 1 0.000001097 -0.000001148 0.000000076 33 1 0.000000954 0.000000178 0.000000645 34 1 -0.000000182 -0.000000186 -0.000000087 35 1 -0.000000057 0.000000955 0.000000400 36 1 0.000000075 0.000000300 0.000000197 37 1 0.000000163 -0.000000404 -0.000000117 38 1 0.000000066 -0.000001158 -0.000000467 39 1 -0.000000613 -0.000001387 -0.000000951 40 1 -0.000000555 -0.000000624 -0.000000573 41 1 -0.000000354 0.000000039 -0.000000211 42 1 -0.000000178 0.000001029 0.000000358 43 1 0.000000177 0.000001402 0.000000741 44 1 0.000000671 0.000000476 0.000000543 45 1 0.000000555 0.000000081 0.000000359 46 1 -0.000000854 0.000000552 -0.000000238 47 1 -0.000000843 0.000001052 0.000000013 48 1 -0.000000722 0.000001018 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000618 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 0.000000047 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= -9.09D-13 DEPred=-1.99D-11 R= 4.57D-02 Trust test= 4.57D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.35677620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 -0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 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D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 0.00000 0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.056367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979600 6.699423 2 9 0 -1.992926 10.817312 2.790001 3 9 0 2.391724 9.344670 -0.041139 4 8 0 1.083766 8.428162 4.480960 5 7 0 1.110812 11.214838 5.090537 6 7 0 2.125985 10.941473 5.938222 7 7 0 2.680494 12.652121 4.565142 8 7 0 -0.489387 7.380081 6.492348 9 7 0 3.766336 4.199555 11.972102 10 6 0 3.039764 11.828162 5.583317 11 6 0 1.458913 12.232383 4.281686 12 6 0 -0.109653 10.439072 5.114310 13 6 0 -0.053140 9.196322 4.182762 14 6 0 -1.352560 8.344643 4.379812 15 6 0 -1.369926 7.119546 3.456021 16 6 0 -1.475388 7.895768 5.810364 17 6 0 -2.183656 7.277682 8.054404 18 6 0 -0.864064 7.030347 7.772208 19 6 0 2.981156 4.681603 11.262028 20 6 0 0.123594 6.433523 8.681911 21 6 0 -0.110597 6.362719 10.063659 22 6 0 0.820016 5.786826 10.912812 23 6 0 2.016296 5.273468 10.389819 24 6 0 2.265856 5.345446 9.012164 25 6 0 1.325417 5.920749 8.171873 26 6 0 0.072057 9.645870 2.730914 27 6 0 1.188586 9.284526 1.974891 28 6 0 1.303369 9.709075 0.659852 29 6 0 0.339652 10.492827 0.044275 30 6 0 -0.778887 10.860407 0.785720 31 6 0 -0.891557 10.436087 2.100027 32 1 0 3.997565 11.885218 6.083293 33 1 0 0.800384 12.633059 3.523743 34 1 0 0.898006 7.980127 5.330227 35 1 0 -2.210836 8.979661 4.144130 36 1 0 -2.733850 7.070065 8.960986 37 1 0 -1.020674 6.776094 10.485700 38 1 0 0.630832 5.739538 11.979778 39 1 0 3.190774 4.948390 8.607664 40 1 0 1.513886 5.969580 7.105306 41 1 0 1.961104 8.671646 2.422044 42 1 0 0.462835 10.805718 -0.986424 43 1 0 -1.565312 11.471708 0.356971 44 1 0 -0.941794 11.087779 4.836465 45 1 0 -0.251480 10.115229 6.146730 46 1 0 -0.490344 6.497007 3.635661 47 1 0 -2.265410 6.519778 3.637630 48 1 0 -1.371613 7.427553 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638883 4.246577 4.795845 0.000000 5 N 5.447154 3.883772 5.610024 2.852696 0.000000 6 N 5.939293 5.185764 6.194607 3.086513 1.350509 7 N 7.633132 5.325271 5.678067 4.516465 2.192197 8 N 2.556047 5.270916 7.405867 2.760247 4.385324 9 N 9.349188 12.699402 13.140767 9.010800 10.179487 10 C 7.219429 5.844006 6.182410 4.074447 2.083232 11 C 6.595979 4.017804 5.281651 3.827864 1.345665 12 C 4.088688 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848552 15 C 3.715530 3.808568 5.597439 2.963711 5.059360 16 C 1.737196 4.233894 7.161981 2.932580 4.268817 17 C 1.714619 6.346597 9.525984 4.976862 5.927834 18 C 2.543212 6.359074 8.775229 4.071884 5.348033 19 C 8.188816 11.582904 12.241455 7.976194 9.179795 20 C 3.982842 7.642765 9.471578 4.748526 6.060819 21 C 4.699232 8.734568 10.828693 6.071168 7.054561 22 C 6.073791 9.959844 11.624008 6.958084 7.965347 23 C 6.764638 10.225718 11.203594 6.762863 8.012625 24 C 6.297181 9.316322 9.898077 5.606450 7.152834 25 C 4.981850 7.997017 8.961798 4.468596 6.129279 26 C 5.268035 2.374853 3.627100 2.359879 3.018027 27 C 6.424980 3.624343 2.348518 2.650421 3.665980 28 C 7.595435 4.078148 1.344878 4.036066 4.683521 29 C 7.844186 3.617350 2.352990 4.949820 5.155652 30 C 6.931966 2.343692 3.610253 4.800010 4.714662 31 C 5.611591 1.354404 4.068872 3.688157 3.682266 32 H 8.007344 6.918972 6.822153 4.796762 3.125431 33 H 6.776533 3.411436 5.104337 4.321773 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250552 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448587 7.257540 10.605829 6.040633 6.851346 37 H 4.423417 8.746457 11.360299 6.573804 7.304345 38 H 6.770046 10.822195 12.672812 7.979105 8.813111 39 H 7.122441 9.755009 9.734863 5.794651 7.480962 40 H 4.926429 7.376998 7.951950 3.621715 5.633337 41 H 6.560961 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597852 5.994216 6.125089 43 H 7.374416 2.555528 4.510091 5.769582 5.443737 44 H 4.150509 2.316473 6.159691 3.361969 2.072169 45 H 3.497459 3.846192 6.772741 2.721005 2.044632 46 H 4.208450 4.651659 5.471230 2.630915 5.190211 47 H 3.463491 4.388795 6.572842 3.945899 5.962667 48 H 4.611365 3.467377 4.882060 3.365829 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453171 6.446446 0.000000 9 N 9.195212 11.291058 7.632473 0.000000 10 C 1.321805 1.358184 5.750362 9.976980 0.000000 11 C 2.203530 1.322417 5.676947 11.357510 2.087278 12 C 2.435019 3.603345 3.376479 10.049089 3.473956 13 C 3.297844 4.422840 2.970392 10.011488 4.295834 14 C 4.612206 5.903748 2.477550 10.051255 5.733746 15 C 5.743679 6.945894 3.172146 10.364901 6.792777 16 C 4.718321 6.437765 1.305080 8.894081 5.991817 17 C 6.039421 8.044843 2.306741 7.760518 7.355084 18 C 5.253647 7.379262 1.378673 6.862442 6.561261 19 C 8.261973 10.414789 6.486625 1.163221 9.128225 20 C 5.644379 7.883938 2.462906 5.393102 6.870769 21 C 6.556410 8.807977 3.732663 4.832395 7.737526 22 C 7.281654 9.533445 4.877859 3.510317 8.356347 23 C 7.207983 9.424040 5.089848 2.592210 8.192311 24 C 6.386250 8.563610 4.252126 3.510804 7.374383 25 C 5.553177 7.756037 2.871231 4.833460 6.673615 26 C 4.022938 4.382451 4.426895 11.345026 4.658957 27 C 4.396838 4.502876 5.181691 11.508517 4.787242 28 C 5.482398 5.080284 6.531170 12.821389 5.634368 29 C 6.175021 5.529949 7.207921 13.914758 6.305134 30 C 5.915499 5.427853 6.690447 13.789893 6.207704 31 C 4.908433 4.873105 5.365947 12.571721 5.433827 32 H 2.101074 2.151185 6.371524 9.685090 1.081949 33 H 3.232397 2.149346 6.170080 12.300229 3.147146 34 H 3.262998 5.058670 1.906682 8.163000 4.411185 35 H 5.086796 6.131013 3.322074 10.947747 6.144430 36 H 6.909624 8.932968 3.350806 7.717452 8.208700 37 H 6.923251 9.125752 4.073565 5.635904 8.126741 38 H 8.111474 10.342231 5.835937 3.493278 9.153634 39 H 6.646558 8.714921 4.891960 3.494491 7.516697 40 H 5.143585 7.243601 2.525537 5.647320 6.242414 41 H 4.188413 4.577616 4.923456 10.698696 4.595731 42 H 7.122866 6.256765 8.280926 14.915694 7.130740 43 H 6.712465 6.093353 7.452642 14.704488 6.974846 44 H 3.262904 3.954965 4.085785 10.978681 4.118101 45 H 2.525568 4.187327 2.767144 9.223503 3.752847 46 H 5.648030 6.985955 2.990064 9.638146 6.684028 47 H 6.642926 7.932710 3.470417 10.546508 7.753033 48 H 6.086535 6.954893 4.179175 11.326855 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393193 1.554156 0.000000 14 C 4.798806 2.543804 1.566103 0.000000 15 C 5.901285 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969531 2.522562 1.504346 2.481245 17 C 7.214623 4.789575 4.817664 3.915578 4.672503 18 C 6.681403 4.387820 4.270031 3.670743 4.346645 19 C 10.395032 8.971956 8.927801 8.919857 9.263327 20 C 7.400800 5.369041 5.282672 4.933504 5.478244 21 C 8.387344 6.411920 6.528212 6.146269 6.769016 22 C 9.269587 7.492016 7.594777 7.344563 7.885159 23 C 9.276123 7.683367 7.628820 7.543308 7.934233 24 C 8.393955 6.839688 6.597735 6.599000 6.872923 25 C 7.415396 5.641220 5.342546 5.237037 5.562486 26 C 3.319384 2.518484 1.525002 2.538029 2.997901 27 C 3.752898 3.588085 2.534632 3.622768 3.664270 28 C 4.416895 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093299 30 C 4.371710 4.400237 3.851725 4.424440 4.633991 31 C 3.675735 3.114046 2.564712 3.127951 3.614831 32 H 3.132262 4.460887 5.220190 6.637873 7.643569 33 H 1.081054 2.858609 3.601939 4.874273 5.925678 34 H 4.415398 2.666159 1.923663 2.470062 3.065414 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131707 5.747481 5.876955 4.951734 5.671629 37 H 8.626079 6.564998 6.820605 6.312873 7.046725 38 H 10.104622 8.352760 8.556321 8.275258 8.863514 39 H 8.646964 7.296844 6.938851 7.074684 7.214800 40 H 6.870121 5.155221 4.626953 4.613649 4.791250 41 H 4.048371 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012779 5.081097 4.701141 5.099710 5.346363 44 H 2.716854 1.091089 2.189667 2.811060 4.223245 45 H 3.299421 1.091275 2.177361 2.733012 4.179110 46 H 6.091920 4.227434 2.788686 2.170468 1.092470 47 H 6.849763 4.710492 3.514996 2.171235 1.092975 48 H 5.883057 4.241215 2.831609 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740302 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722649 3.028505 2.502836 3.717684 1.403242 22 C 5.979255 4.406269 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270244 1.428988 2.800893 24 C 5.545500 4.944593 3.764676 2.452392 2.425339 25 C 4.161963 3.764129 2.486919 3.718334 1.402660 26 C 3.865289 6.247888 5.756034 10.290127 6.762854 27 C 4.871988 7.236015 6.550082 10.519084 7.365225 28 C 6.126773 8.529385 7.903097 11.853125 8.744972 29 C 6.579275 8.992575 8.553282 12.906814 9.546380 30 C 5.875478 8.224540 7.967912 12.730616 9.097340 31 C 4.534388 6.862918 6.616151 11.491486 7.769957 32 H 6.778157 7.957523 7.075143 8.929975 7.175057 33 H 5.731465 7.623086 7.225664 11.307628 8.093144 34 H 2.422942 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333194 9.802784 5.702968 36 H 3.491695 1.080606 2.216048 6.607635 2.940757 37 H 4.828996 2.741409 2.729874 4.583036 2.163414 38 H 6.866379 5.069102 4.648069 2.675522 3.408054 39 H 6.187487 5.883553 4.634031 2.675960 3.408626 40 H 3.784552 4.035312 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629523 13.923768 10.616396 43 H 6.521881 8.787643 8.671976 13.627038 9.876251 44 H 3.379664 5.139474 5.008730 9.885165 6.130628 45 H 2.556775 3.927365 3.540330 8.132681 4.485842 46 H 2.766980 4.796045 4.187498 8.573708 5.083855 47 H 2.690401 4.482075 4.395359 9.435931 5.582074 48 H 3.436364 5.706832 5.403154 10.241446 6.526128 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036267 9.077176 9.030880 7.922152 6.712039 27 C 8.697874 9.605008 9.358670 8.136343 7.052397 28 C 10.081120 10.988214 10.717048 9.472526 8.413225 29 C 10.846593 11.853366 11.708250 10.518024 9.377285 30 C 10.332278 11.439218 11.457122 10.361449 9.131461 31 C 8.978957 10.109911 10.189646 9.146667 7.884831 32 H 7.950994 8.403062 8.135529 7.371954 6.861299 33 H 9.105907 10.073213 10.138294 9.240112 8.181435 34 H 5.102810 5.998493 5.846029 4.729611 3.535346 35 H 6.804427 8.074363 8.403163 7.546261 6.171284 36 H 2.932180 4.252798 5.275719 5.289044 4.292001 37 H 1.085006 2.132890 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142688 1.084191 41 H 8.247265 9.039769 8.662338 7.388245 6.405628 42 H 11.923649 12.919314 12.745114 11.534176 10.415439 43 H 11.065160 12.224298 12.324939 11.274808 10.012100 44 H 7.095114 8.253852 8.567161 7.791012 6.554646 45 H 5.426188 6.526769 6.825632 6.107251 4.917466 46 H 6.440606 7.428212 7.307458 6.150570 4.919988 47 H 6.779509 7.936331 8.091869 7.127205 5.814829 48 H 7.831911 8.934952 8.934952 7.822163 6.539949 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382687 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626965 5.615419 6.434905 7.196445 7.206179 33 H 3.175269 3.709760 4.123658 4.110908 3.623971 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220822 37 H 8.340646 9.143683 10.514316 11.166376 10.527568 38 H 10.055503 10.629007 12.014585 12.850477 12.390220 39 H 8.144256 8.173403 9.454847 10.592512 10.577947 40 H 5.893156 6.116849 7.454664 8.467393 8.313493 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997355 4.938186 4.996114 4.060391 45 H 3.463059 4.490891 5.717373 6.142636 5.438188 46 H 3.324184 3.653385 4.731831 5.436315 5.219643 47 H 4.007286 4.726375 5.636928 5.956817 5.402240 48 H 2.666388 3.192214 3.926270 4.231994 3.842707 31 32 33 34 35 31 C 0.000000 32 H 6.470696 0.000000 33 H 3.117101 4.163235 0.000000 34 H 4.434914 5.042233 4.992262 0.000000 35 H 2.835494 7.123683 4.774897 3.474305 0.000000 36 H 7.861101 8.762349 8.544081 5.215458 5.207899 37 H 9.150504 8.406370 9.278423 5.631158 6.818190 38 H 11.044669 9.158210 10.911182 7.021977 8.942643 39 H 9.440847 7.425829 9.519157 5.018946 8.084039 40 H 7.126616 6.496764 7.598594 2.751821 5.630516 41 H 3.369662 5.280053 4.272447 3.172681 4.523886 42 H 3.390750 7.977502 4.877984 6.933499 6.066761 43 H 2.136516 7.994208 4.119916 6.556854 4.579254 44 H 2.813418 5.156331 2.673259 3.645018 2.556161 45 H 4.109557 4.603397 3.784963 2.558643 3.023078 46 H 4.246821 7.427317 6.271334 2.645508 3.063039 47 H 4.425965 8.601981 6.839903 3.873590 2.512080 48 H 3.062082 7.887290 5.749832 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312173 0.000000 38 H 4.712163 2.456458 0.000000 39 H 6.302976 4.960223 4.307014 0.000000 40 H 4.764229 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803787 10.085493 7.323703 5.425321 42 H 11.096165 12.249421 13.921810 11.567043 9.485201 43 H 9.734938 11.177503 13.144218 11.543309 9.235524 44 H 6.030354 7.107088 9.061112 8.306152 6.113425 45 H 4.832725 5.528847 7.345039 6.678438 4.606712 46 H 5.806962 6.876204 8.453111 6.377277 4.041479 47 H 5.372185 6.964993 8.865011 7.545889 5.158544 48 H 6.702983 8.111892 9.923971 8.087154 5.702627 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996547 4.538947 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494499 6.390400 6.054173 4.766647 4.410675 47 H 4.896081 6.869824 5.981176 4.904671 4.824808 48 H 3.557384 5.128040 4.538491 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608871936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000036 0.000007 -0.000013 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000063 0.000000741 0.000000393 2 9 0.000000319 0.000001123 0.000000688 3 9 -0.000000480 0.000000299 -0.000000119 4 8 -0.000000161 -0.000000077 -0.000000017 5 7 0.000000734 -0.000000481 0.000000599 6 7 0.000000589 -0.000000470 0.000000027 7 7 0.000001403 -0.000000585 0.000000548 8 7 -0.000000182 0.000000129 -0.000000207 9 7 -0.000000477 -0.000002035 -0.000001236 10 6 0.000000950 -0.000000652 0.000000051 11 6 0.000000892 -0.000000143 0.000000437 12 6 0.000000562 0.000000335 0.000000394 13 6 -0.000000048 0.000000178 0.000000227 14 6 -0.000000178 0.000000696 0.000000178 15 6 -0.000000712 0.000000854 -0.000000018 16 6 -0.000000083 0.000000420 0.000000260 17 6 -0.000000151 0.000000303 0.000000224 18 6 -0.000000179 0.000000062 -0.000000327 19 6 -0.000000281 -0.000001774 -0.000000892 20 6 -0.000000159 -0.000000501 -0.000000348 21 6 -0.000000046 -0.000000675 -0.000000106 22 6 -0.000000128 -0.000001050 -0.000000506 23 6 -0.000000269 -0.000001317 -0.000000824 24 6 -0.000000425 -0.000001148 -0.000000697 25 6 -0.000000334 -0.000000719 -0.000000647 26 6 -0.000000083 0.000000554 0.000000221 27 6 -0.000000217 0.000000300 0.000000033 28 6 -0.000000275 0.000000562 -0.000000053 29 6 -0.000000165 0.000000888 0.000000367 30 6 0.000000068 0.000001082 0.000000594 31 6 0.000000130 0.000000934 0.000000370 32 1 0.000001023 -0.000001184 0.000000070 33 1 0.000000882 0.000000229 0.000000521 34 1 -0.000000161 -0.000000098 -0.000000252 35 1 -0.000000027 0.000000959 0.000000411 36 1 -0.000000001 0.000000326 0.000000135 37 1 0.000000139 -0.000000477 -0.000000114 38 1 0.000000025 -0.000001187 -0.000000502 39 1 -0.000000612 -0.000001329 -0.000000979 40 1 -0.000000511 -0.000000599 -0.000000562 41 1 -0.000000342 0.000000012 -0.000000166 42 1 -0.000000178 0.000001029 0.000000366 43 1 0.000000207 0.000001391 0.000000737 44 1 0.000000660 0.000000470 0.000000635 45 1 0.000000555 0.000000039 0.000000285 46 1 -0.000000814 0.000000536 -0.000000221 47 1 -0.000000804 0.000001065 0.000000003 48 1 -0.000000717 0.000000986 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000619 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 0.000000058 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= -1.68D-11 DEPred=-2.06D-11 R= 8.18D-01 Trust test= 8.18D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-6.46211320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 -0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 -0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95950 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96062 -0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 0.00000 0.00000 -0.00000 -0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 -0.00000 -0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A17 1.85916 0.00000 0.00000 -0.00000 -0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91730 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87233 0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 -0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.10169 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A77 2.11963 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D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.041541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979600 6.699428 2 9 0 -1.992928 10.817322 2.789999 3 9 0 2.391708 9.344648 -0.041147 4 8 0 1.083759 8.428166 4.480960 5 7 0 1.110824 11.214832 5.090537 6 7 0 2.125978 10.941472 5.938246 7 7 0 2.680538 12.652079 4.565136 8 7 0 -0.489389 7.380094 6.492353 9 7 0 3.766349 4.199574 11.972100 10 6 0 3.039777 11.828138 5.583337 11 6 0 1.458956 12.232353 4.281667 12 6 0 -0.109651 10.439082 5.114305 13 6 0 -0.053145 9.196328 4.182762 14 6 0 -1.352567 8.344654 4.379817 15 6 0 -1.369944 7.119557 3.456027 16 6 0 -1.475392 7.895779 5.810370 17 6 0 -2.183661 7.277678 8.054405 18 6 0 -0.864067 7.030350 7.772210 19 6 0 2.981167 4.681618 11.262026 20 6 0 0.123593 6.433527 8.681912 21 6 0 -0.110627 6.362655 10.063652 22 6 0 0.819989 5.786765 10.912803 23 6 0 2.016303 5.273479 10.389818 24 6 0 2.265893 5.345524 9.012172 25 6 0 1.325450 5.920822 8.171882 26 6 0 0.072050 9.645870 2.730911 27 6 0 1.188575 9.284517 1.974886 28 6 0 1.303357 9.709061 0.659846 29 6 0 0.339642 10.492816 0.044269 30 6 0 -0.778893 10.860404 0.785715 31 6 0 -0.891562 10.436089 2.100024 32 1 0 3.997569 11.885191 6.083329 33 1 0 0.800447 12.633020 3.523703 34 1 0 0.897999 7.980135 5.330228 35 1 0 -2.210842 8.979677 4.144139 36 1 0 -2.733856 7.070058 8.960986 37 1 0 -1.020732 6.775971 10.485690 38 1 0 0.630780 5.739425 11.979763 39 1 0 3.190837 4.948523 8.607678 40 1 0 1.513943 5.969703 7.105322 41 1 0 1.961091 8.671636 2.422040 42 1 0 0.462824 10.805703 -0.986432 43 1 0 -1.565317 11.471707 0.356966 44 1 0 -0.941783 11.087797 4.836455 45 1 0 -0.251485 10.115243 6.146726 46 1 0 -0.490362 6.497015 3.635663 47 1 0 -2.265428 6.519792 3.637641 48 1 0 -1.371635 7.427563 2.407635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927695 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638884 4.246577 4.795844 0.000000 5 N 5.447165 3.883782 5.610030 2.852687 0.000000 6 N 5.939289 5.185775 6.194643 3.086520 1.350509 7 N 7.633146 5.325292 5.678060 4.516440 2.192197 8 N 2.556046 5.270918 7.405863 2.760245 4.385314 9 N 9.349190 12.699403 13.140759 9.010797 10.179468 10 C 7.219430 5.844023 6.182438 4.074439 2.083233 11 C 6.596000 4.017822 5.281628 3.827836 1.345665 12 C 4.088703 3.015326 5.833804 2.422630 1.446345 13 C 4.036806 2.886203 4.882695 1.404117 2.500647 14 C 2.848751 3.008599 5.879159 2.439855 3.848550 15 C 3.715521 3.808565 5.597435 2.963714 5.059358 16 C 1.737195 4.233898 7.161979 2.932580 4.268815 17 C 1.714619 6.346607 9.525982 4.976863 5.927843 18 C 2.543212 6.359081 8.775226 4.071884 5.348032 19 C 8.188818 11.582906 12.241448 7.976192 9.179779 20 C 3.982842 7.642771 9.471575 4.748526 6.060814 21 C 4.699231 8.734594 10.828709 6.071190 7.054604 22 C 6.073790 9.959867 11.624021 6.958102 7.965380 23 C 6.764640 10.225721 11.203588 6.762861 8.012612 24 C 6.297185 9.316306 9.898051 5.606426 7.152775 25 C 4.981854 7.997000 8.961772 4.468568 6.129217 26 C 5.268040 2.374853 3.627100 2.359879 3.018033 27 C 6.424981 3.624343 2.348518 2.650421 3.665984 28 C 7.595437 4.078148 1.344877 4.036066 4.683528 29 C 7.844189 3.617350 2.352990 4.949820 5.155662 30 C 6.931973 2.343692 3.610253 4.800009 4.714673 31 C 5.611599 1.354404 4.068872 3.688158 3.682276 32 H 8.007337 6.918991 6.822196 4.796759 3.125431 33 H 6.776566 3.411455 5.104278 4.321736 2.136015 34 H 4.098936 4.781198 5.739750 0.978006 3.250540 35 H 2.845901 2.293059 6.231636 3.357381 4.114007 36 H 2.448585 7.257550 10.605827 6.040636 6.851357 37 H 4.423414 8.746504 11.360332 6.573843 7.304429 38 H 6.770044 10.822229 12.672836 7.979133 8.813170 39 H 7.122446 9.754978 9.734819 5.794609 7.480866 40 H 4.926437 7.376962 7.951902 3.621654 5.633227 41 H 6.560959 4.513716 2.589530 2.251253 3.783078 42 H 8.877649 4.504696 2.597853 5.994215 6.125099 43 H 7.374424 2.555528 4.510091 5.769582 5.443749 44 H 4.150536 2.316473 6.159687 3.361969 2.072171 45 H 3.497469 3.846187 6.772744 2.721007 2.044631 46 H 4.208442 4.651655 5.471222 2.630918 5.190207 47 H 3.463476 4.388794 6.572839 3.945901 5.962666 48 H 4.611357 3.467372 4.882059 3.365834 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453155 6.446427 0.000000 9 N 9.195184 11.291012 7.632474 0.000000 10 C 1.321805 1.358184 5.750341 9.976934 0.000000 11 C 2.203530 1.322417 5.676935 11.357480 2.087278 12 C 2.435018 3.603346 3.376480 10.049089 3.473956 13 C 3.297852 4.422833 2.970391 10.011487 4.295836 14 C 4.612205 5.903744 2.477551 10.051257 5.733743 15 C 5.743685 6.945885 3.172149 10.364908 6.792777 16 C 4.718311 6.437760 1.305080 8.894083 5.991807 17 C 6.039412 8.044850 2.306741 7.760521 7.355078 18 C 5.253633 7.379253 1.378673 6.862443 6.561245 19 C 8.261946 10.414747 6.486626 1.163221 9.128181 20 C 5.644361 7.883920 2.462906 5.393103 6.870744 21 C 6.556442 8.808015 3.732670 4.832395 7.737556 22 C 7.281677 9.533470 4.877864 3.510317 8.356366 23 C 7.207958 9.424005 5.089849 2.592209 8.192272 24 C 6.386175 8.563516 4.252123 3.510804 7.374286 25 C 5.553098 7.755946 2.871226 4.833461 6.673520 26 C 4.022959 4.382451 4.426894 11.345024 4.658973 27 C 4.396867 4.502868 5.181688 11.508512 4.787262 28 C 5.482431 5.080283 6.531168 12.821384 5.634395 29 C 6.175051 5.529960 7.207920 13.914754 6.305164 30 C 5.915524 5.427871 6.690447 13.789891 6.207731 31 C 4.908453 4.873119 5.365948 12.571721 5.433848 32 H 2.101074 2.151185 6.371499 9.685030 1.081949 33 H 3.232396 2.149346 6.170072 12.300204 3.147146 34 H 3.262994 5.058643 1.906680 8.162998 4.411169 35 H 5.086794 6.131017 3.322073 10.947748 6.144431 36 H 6.909616 8.932979 3.350807 7.717458 8.208696 37 H 6.923325 9.125842 4.073577 5.635902 8.126819 38 H 8.111525 10.342291 5.835944 3.493278 9.153686 39 H 6.646445 8.714776 4.891953 3.494492 7.516553 40 H 5.143456 7.243455 2.525525 5.647320 6.242266 41 H 4.188442 4.577597 4.923452 10.698689 4.595745 42 H 7.122898 6.256777 8.280925 14.915689 7.130773 43 H 6.712488 6.093378 7.452643 14.704487 6.974875 44 H 3.262900 3.954972 4.085794 10.978686 4.118102 45 H 2.525559 4.187328 2.767146 9.223509 3.752842 46 H 5.648036 6.985938 2.990068 9.638154 6.684025 47 H 6.642927 7.932703 3.470420 10.546514 7.753030 48 H 6.086547 6.954889 4.179178 11.326862 6.993618 11 12 13 14 15 11 C 0.000000 12 C 2.523814 0.000000 13 C 3.393181 1.554156 0.000000 14 C 4.798802 2.543804 1.566103 0.000000 15 C 5.901274 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969536 2.522563 1.504346 2.481244 17 C 7.214639 4.789591 4.817669 3.915578 4.672496 18 C 6.681404 4.387830 4.270034 3.670744 4.346643 19 C 10.395005 8.971957 8.927801 8.919859 9.263333 20 C 7.400792 5.369049 5.282675 4.933505 5.478244 21 C 8.387389 6.411965 6.528237 6.146277 6.769010 22 C 9.269619 7.492054 7.594797 7.344570 7.885154 23 C 9.276102 7.683370 7.628821 7.543310 7.934238 24 C 8.393881 6.839657 6.597714 6.598996 6.872936 25 C 7.415323 5.641185 5.342522 5.237031 5.562500 26 C 3.319374 2.518484 1.525002 2.538028 2.997899 27 C 3.752876 3.588086 2.534632 3.622767 3.664266 28 C 4.416877 4.729876 3.809715 4.770087 4.655179 29 C 4.715337 5.090188 4.354571 5.125929 5.093295 30 C 4.371715 4.400237 3.851725 4.424440 4.633988 31 C 3.675741 3.114046 2.564712 3.127952 3.614828 32 H 3.132262 4.460886 5.220194 6.637870 7.643571 33 H 1.081054 2.858611 3.601920 4.874268 5.925660 34 H 4.415372 2.666158 1.923663 2.470062 3.065418 35 H 4.905735 2.736071 2.168890 1.093359 2.154218 36 H 8.131727 5.747498 5.876960 4.951733 5.671621 37 H 8.626172 6.565076 6.820649 6.312889 7.046713 38 H 10.104685 8.352816 8.556352 8.275268 8.863506 39 H 8.646847 7.296788 6.938815 7.074676 7.214819 40 H 6.869995 5.155149 4.626903 4.613638 4.791276 41 H 4.048340 3.828855 2.726278 3.862660 3.817574 42 H 5.548016 6.138495 5.438463 6.176491 6.056579 43 H 5.012792 5.081097 4.701141 5.099711 5.346360 44 H 2.716864 1.091089 2.189668 2.811066 4.223249 45 H 3.299425 1.091275 2.177360 2.733008 4.179108 46 H 6.091901 4.227435 2.788685 2.170468 1.092470 47 H 6.849756 4.710493 3.514996 2.171235 1.092975 48 H 5.883047 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740304 6.610885 5.699226 0.000000 20 C 3.597317 2.535701 1.469431 4.229882 0.000000 21 C 4.722654 3.028500 2.502838 3.717684 1.403242 22 C 5.979259 4.406266 3.774371 2.452345 2.424901 23 C 6.327697 5.206791 4.270246 1.428988 2.800894 24 C 5.545499 4.944600 3.764677 2.452393 2.425339 25 C 4.161960 3.764136 2.486921 3.718335 1.402660 26 C 3.865289 6.247892 5.756036 10.290125 6.762855 27 C 4.871987 7.236016 6.550082 10.519080 7.365224 28 C 6.126772 8.529386 7.903097 11.853120 8.744970 29 C 6.579276 8.992578 8.553284 12.906810 9.546380 30 C 5.875480 8.224546 7.967916 12.730614 9.097343 31 C 4.534391 6.862925 6.616155 11.491486 7.769961 32 H 6.778143 7.957508 7.075119 8.929918 7.175024 33 H 5.731469 7.623113 7.225672 11.307607 8.093143 34 H 2.422940 4.172675 3.157569 7.099720 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216050 6.607641 2.940760 37 H 4.829006 2.741397 2.729876 4.583035 2.163415 38 H 6.866384 5.069096 4.648070 2.675522 3.408055 39 H 6.187483 5.883562 4.634032 2.675960 3.408626 40 H 3.784547 4.035323 2.687870 4.592396 2.152636 41 H 4.887960 7.130612 6.268944 9.752238 6.897211 42 H 7.643354 10.059204 9.629524 13.923764 10.616396 43 H 6.521884 8.787651 8.671981 13.627038 9.876254 44 H 3.379678 5.139500 5.008749 9.885172 6.130643 45 H 2.556776 3.927381 3.540342 8.132688 4.485854 46 H 2.766980 4.796038 4.187496 8.573716 5.083857 47 H 2.690400 4.482062 4.395355 9.435936 5.582072 48 H 3.436364 5.706826 5.403154 10.241452 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036290 9.077195 9.030879 7.922131 6.712016 27 C 8.697893 9.605024 9.358667 8.136319 7.052371 28 C 10.081139 10.988230 10.717045 9.472502 8.413200 29 C 10.846613 11.853383 11.708248 10.518001 9.377262 30 C 10.332301 11.439238 11.457122 10.361430 9.131440 31 C 8.978981 10.109931 10.189648 9.146648 7.884811 32 H 7.951016 8.403073 8.135478 7.371843 6.861194 33 H 9.105958 10.073251 10.138278 9.240045 8.181369 34 H 5.102830 5.998509 5.846028 4.729590 3.535320 35 H 6.804436 8.074370 8.403164 7.546256 6.171278 36 H 2.932171 4.252793 5.275725 5.289057 4.292015 37 H 1.085006 2.132888 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159793 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394850 2.142687 1.084191 41 H 8.247281 9.039782 8.662333 7.388218 6.405600 42 H 11.923669 12.919331 12.745112 11.534154 10.415417 43 H 11.065184 12.224318 12.324941 11.274790 10.012082 44 H 7.095165 8.253895 8.567170 7.790988 6.554620 45 H 5.426239 6.526812 6.825641 6.107225 4.917434 46 H 6.440598 7.428207 7.307464 6.150588 4.920006 47 H 6.779490 7.936316 8.091874 7.127227 5.814853 48 H 7.831907 8.934950 8.934957 7.822174 6.539961 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626986 5.615448 6.434943 7.196485 7.206213 33 H 3.175239 3.709710 4.123607 4.110873 3.623956 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044085 5.002189 5.059989 4.106899 36 H 7.302174 8.312333 9.600644 10.033420 9.220828 37 H 8.340688 9.143720 10.514353 11.166415 10.527611 38 H 10.055533 10.629034 12.014612 12.850506 12.390251 39 H 8.144218 8.173361 9.454805 10.592473 10.577911 40 H 5.893109 6.116799 7.454617 8.467350 8.313452 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997352 4.938182 4.996109 4.060387 45 H 3.463058 4.490893 5.717374 6.142636 5.438185 46 H 3.324179 3.653378 4.731823 5.436307 5.219637 47 H 4.007284 4.726373 5.636925 5.956814 5.402239 48 H 2.666387 3.192213 3.926268 4.231990 3.842702 31 32 33 34 35 31 C 0.000000 32 H 6.470721 0.000000 33 H 3.117092 4.163235 0.000000 34 H 4.434914 5.042218 4.992233 0.000000 35 H 2.835497 7.123682 4.774905 3.474303 0.000000 36 H 7.861108 8.762335 8.544115 5.215459 5.207898 37 H 9.150549 8.406442 9.278522 5.631192 6.818207 38 H 11.044701 9.158256 10.911251 7.022001 8.942653 39 H 9.440812 7.425667 9.519047 5.018910 8.084028 40 H 7.126575 6.496605 7.598478 2.751760 5.630504 41 H 3.369662 5.280078 4.272391 3.172680 4.523885 42 H 3.390750 7.977546 4.877949 6.933499 6.066763 43 H 2.136516 7.994242 4.119916 6.556854 4.579257 44 H 2.813415 5.156330 2.673276 3.645020 2.556166 45 H 4.109554 4.603390 3.784972 2.558646 3.023069 46 H 4.246816 7.427317 6.271306 2.645513 3.063039 47 H 4.425964 8.601979 6.839892 3.873593 2.512081 48 H 3.062078 7.887302 5.749811 3.741407 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312142 0.000000 38 H 4.712152 2.456456 0.000000 39 H 6.302993 4.960223 4.307014 0.000000 40 H 4.764249 4.301341 4.959151 2.472216 0.000000 41 H 8.207643 8.803821 10.085517 7.323658 5.425266 42 H 11.096167 12.249459 13.921839 11.567003 9.485159 43 H 9.734945 11.177547 13.144250 11.543274 9.235486 44 H 6.030381 7.107174 9.061174 8.306103 6.113365 45 H 4.832741 5.528932 7.345100 6.678388 4.606642 46 H 5.806954 6.876189 8.453100 6.377303 4.041514 47 H 5.372171 6.964960 8.864987 7.545925 5.158591 48 H 6.702974 8.111885 9.923966 8.087170 5.702647 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996542 4.538944 0.000000 45 H 4.566484 7.202007 6.089948 1.771773 0.000000 46 H 3.494492 6.390392 6.054167 4.766650 4.410677 47 H 4.896078 6.869821 5.981175 4.904677 4.824805 48 H 3.557384 5.128036 4.538486 4.413757 4.739109 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293249 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1611080953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000039 -0.000009 0.000016 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 -0.000000155 0.000000796 0.000000263 2 9 0.000000311 0.000001118 0.000000689 3 9 -0.000000480 0.000000326 -0.000000152 4 8 -0.000000163 -0.000000036 -0.000000218 5 7 0.000000836 0.000000141 0.000000143 6 7 0.000000901 -0.000000720 0.000000248 7 7 0.000000787 -0.000000456 0.000000202 8 7 -0.000000362 0.000000046 0.000000063 9 7 -0.000000396 -0.000002084 -0.000001148 10 6 0.000000990 -0.000001011 0.000000368 11 6 0.000000885 -0.000000130 0.000000479 12 6 0.000000472 0.000000046 0.000000372 13 6 0.000000109 0.000000476 0.000000082 14 6 -0.000000234 0.000000658 0.000000208 15 6 -0.000000611 0.000000799 0.000000003 16 6 0.000000037 0.000000462 0.000000036 17 6 0.000000116 0.000000290 0.000000058 18 6 -0.000000018 -0.000000121 0.000000056 19 6 -0.000000225 -0.000001827 -0.000000886 20 6 -0.000000217 -0.000000461 -0.000000234 21 6 -0.000000008 -0.000000578 -0.000000543 22 6 -0.000000098 -0.000001015 -0.000000509 23 6 -0.000000459 -0.000001221 -0.000000786 24 6 -0.000000493 -0.000001140 -0.000000963 25 6 -0.000000498 -0.000000754 -0.000000467 26 6 0.000000002 0.000000511 0.000000243 27 6 -0.000000247 0.000000361 -0.000000013 28 6 -0.000000289 0.000000453 0.000000217 29 6 -0.000000120 0.000000919 0.000000278 30 6 0.000000076 0.000001117 0.000000457 31 6 0.000000123 0.000000878 0.000000595 32 1 0.000001110 -0.000001148 0.000000084 33 1 0.000001007 0.000000140 0.000000715 34 1 -0.000000192 -0.000000190 -0.000000073 35 1 -0.000000061 0.000000962 0.000000399 36 1 0.000000083 0.000000293 0.000000199 37 1 0.000000162 -0.000000396 -0.000000110 38 1 0.000000077 -0.000001156 -0.000000478 39 1 -0.000000627 -0.000001391 -0.000000937 40 1 -0.000000551 -0.000000631 -0.000000586 41 1 -0.000000363 0.000000048 -0.000000220 42 1 -0.000000179 0.000001030 0.000000357 43 1 0.000000172 0.000001406 0.000000741 44 1 0.000000665 0.000000477 0.000000528 45 1 0.000000546 0.000000083 0.000000396 46 1 -0.000000853 0.000000550 -0.000000239 47 1 -0.000000847 0.000001053 0.000000016 48 1 -0.000000722 0.000001024 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000064 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= 1.50D-11 DEPred=-3.04D-11 R=-4.93D-01 Trust test=-4.93D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.57124647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729634D-03 Quartic linear search produced a step of -0.65615. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 -0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R8 2.54294 -0.00000 -0.00000 0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 -0.00000 -0.00000 0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R12 2.49901 -0.00000 -0.00000 0.00000 -0.00000 2.49901 R13 2.46624 0.00000 -0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 -0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 -0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 -0.00000 0.00000 2.04459 R17 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R18 2.93693 -0.00000 -0.00000 0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 -0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 R21 2.95950 0.00000 0.00000 -0.00000 0.00000 2.95951 R22 2.88184 -0.00000 -0.00000 0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 -0.00000 0.00000 -0.00000 2.84280 R25 2.06615 0.00000 -0.00000 0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06491 -0.00000 -0.00000 0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 -0.00000 -0.00000 0.00000 -0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 -0.00000 0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R37 2.65111 -0.00000 -0.00000 0.00000 -0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 -0.00000 0.00000 -0.00000 2.61950 R41 2.04994 0.00000 -0.00000 0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 0.00000 0.00000 2.63803 R44 2.63955 -0.00000 -0.00000 0.00000 -0.00000 2.63955 R45 2.62035 -0.00000 -0.00000 0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 -0.00000 0.00000 2.61981 R48 2.62936 0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56435 -0.00000 -0.00000 0.00000 -0.00000 1.56435 A2 1.85589 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.963869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979594 6.699423 2 9 0 -1.992926 10.817318 2.790001 3 9 0 2.391718 9.344660 -0.041142 4 8 0 1.083763 8.428163 4.480960 5 7 0 1.110817 11.214836 5.090536 6 7 0 2.125986 10.941471 5.938227 7 7 0 2.680509 12.652107 4.565139 8 7 0 -0.489388 7.380088 6.492350 9 7 0 3.766341 4.199565 11.972103 10 6 0 3.039771 11.828153 5.583320 11 6 0 1.458928 12.232374 4.281680 12 6 0 -0.109651 10.439075 5.114309 13 6 0 -0.053141 9.196324 4.182763 14 6 0 -1.352563 8.344648 4.379814 15 6 0 -1.369934 7.119551 3.456023 16 6 0 -1.475390 7.895772 5.810366 17 6 0 -2.183660 7.277674 8.054402 18 6 0 -0.864066 7.030346 7.772208 19 6 0 2.981161 4.681611 11.262028 20 6 0 0.123593 6.433524 8.681911 21 6 0 -0.110608 6.362697 10.063657 22 6 0 0.820007 5.786805 10.912809 23 6 0 2.016299 5.273473 10.389819 24 6 0 2.265869 5.345475 9.012168 25 6 0 1.325429 5.920775 8.171876 26 6 0 0.072055 9.645870 2.730914 27 6 0 1.188582 9.284522 1.974890 28 6 0 1.303365 9.709069 0.659850 29 6 0 0.339649 10.492823 0.044273 30 6 0 -0.778888 10.860407 0.785719 31 6 0 -0.891558 10.436089 2.100027 32 1 0 3.997570 11.885206 6.083299 33 1 0 0.800404 12.633049 3.523733 34 1 0 0.898003 7.980130 5.330228 35 1 0 -2.210838 8.979668 4.144134 36 1 0 -2.733855 7.070052 8.960983 37 1 0 -1.020695 6.776051 10.485696 38 1 0 0.630813 5.739499 11.979773 39 1 0 3.190797 4.948439 8.607670 40 1 0 1.513906 5.969623 7.105312 41 1 0 1.961099 8.671641 2.422043 42 1 0 0.462832 10.805713 -0.986426 43 1 0 -1.565312 11.471709 0.356970 44 1 0 -0.941789 11.087785 4.836463 45 1 0 -0.251479 10.115234 6.146730 46 1 0 -0.490352 6.497011 3.635661 47 1 0 -2.265418 6.519785 3.637633 48 1 0 -1.371622 7.427559 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638884 4.246577 4.795844 0.000000 5 N 5.447163 3.883774 5.610025 2.852694 0.000000 6 N 5.939298 5.185766 6.194616 3.086514 1.350509 7 N 7.633143 5.325276 5.678066 4.516458 2.192197 8 N 2.556047 5.270917 7.405865 2.760245 4.385320 9 N 9.349189 12.699402 13.140763 9.010798 10.179479 10 C 7.219436 5.844010 6.182417 4.074444 2.083232 11 C 6.595991 4.017808 5.281646 3.827857 1.345665 12 C 4.088698 3.015326 5.833803 2.422630 1.446345 13 C 4.036804 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439854 3.848551 15 C 3.715525 3.808567 5.597437 2.963712 5.059359 16 C 1.737195 4.233896 7.161980 2.932580 4.268818 17 C 1.714619 6.346603 9.525983 4.976863 5.927843 18 C 2.543211 6.359077 8.775227 4.071884 5.348035 19 C 8.188817 11.582904 12.241451 7.976193 9.179789 20 C 3.982842 7.642768 9.471576 4.748526 6.060819 21 C 4.699232 8.734577 10.828698 6.071175 7.054577 22 C 6.073791 9.959852 11.624012 6.958090 7.965359 23 C 6.764639 10.225719 11.203591 6.762862 8.012620 24 C 6.297182 9.316317 9.898067 5.606441 7.152813 25 C 4.981852 7.997011 8.961788 4.468586 6.129257 26 C 5.268038 2.374853 3.627100 2.359879 3.018029 27 C 6.424981 3.624343 2.348518 2.650421 3.665981 28 C 7.595436 4.078148 1.344878 4.036066 4.683523 29 C 7.844188 3.617350 2.352990 4.949820 5.155655 30 C 6.931970 2.343692 3.610253 4.800009 4.714664 31 C 5.611596 1.354404 4.068872 3.688158 3.682269 32 H 8.007349 6.918977 6.822163 4.796761 3.125431 33 H 6.776548 3.411441 5.104323 4.321764 2.136015 34 H 4.098936 4.781198 5.739751 0.978006 3.250548 35 H 2.845901 2.293058 6.231635 3.357381 4.114006 36 H 2.448586 7.257547 10.605828 6.040635 6.851357 37 H 4.423416 8.746473 11.360310 6.573817 7.304376 38 H 6.770046 10.822206 12.672820 7.979114 8.813132 39 H 7.122443 9.754998 9.734847 5.794636 7.480928 40 H 4.926432 7.376986 7.951933 3.621693 5.633299 41 H 6.560960 4.513716 2.589530 2.251253 3.783078 42 H 8.877647 4.504696 2.597853 5.994215 6.125091 43 H 7.374420 2.555528 4.510091 5.769582 5.443740 44 H 4.150522 2.316473 6.159690 3.361969 2.072170 45 H 3.497468 3.846190 6.772742 2.721005 2.044632 46 H 4.208444 4.651658 5.471226 2.630915 5.190209 47 H 3.463481 4.388795 6.572840 3.945899 5.962667 48 H 4.611360 3.467375 4.882058 3.365831 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446440 0.000000 9 N 9.195201 11.291042 7.632473 0.000000 10 C 1.321805 1.358184 5.750355 9.976964 0.000000 11 C 2.203530 1.322417 5.676943 11.357499 2.087278 12 C 2.435019 3.603345 3.376478 10.049087 3.473956 13 C 3.297846 4.422838 2.970390 10.011487 4.295834 14 C 4.612206 5.903747 2.477551 10.051256 5.733745 15 C 5.743680 6.945891 3.172148 10.364905 6.792777 16 C 4.718319 6.437765 1.305080 8.894082 5.991815 17 C 6.039425 8.044852 2.306741 7.760519 7.355089 18 C 5.253646 7.379262 1.378673 6.862442 6.561259 19 C 8.261963 10.414775 6.486626 1.163221 9.128210 20 C 5.644375 7.883934 2.462906 5.393102 6.870763 21 C 6.556424 8.807992 3.732665 4.832395 7.737539 22 C 7.281664 9.533455 4.877860 3.510317 8.356356 23 C 7.207975 9.424029 5.089848 2.592210 8.192298 24 C 6.386223 8.563578 4.252126 3.510804 7.374350 25 C 5.553150 7.756007 2.871230 4.833460 6.673583 26 C 4.022943 4.382451 4.426894 11.345024 4.658961 27 C 4.396845 4.502873 5.181689 11.508515 4.787246 28 C 5.482406 5.080284 6.531169 12.821386 5.634374 29 C 6.175028 5.529951 7.207920 13.914756 6.305141 30 C 5.915505 5.427858 6.690446 13.789892 6.207710 31 C 4.908438 4.873108 5.365947 12.571720 5.433831 32 H 2.101074 2.151185 6.371515 9.685069 1.081949 33 H 3.232397 2.149346 6.170077 12.300220 3.147146 34 H 3.262996 5.058662 1.906681 8.162999 4.411180 35 H 5.086795 6.131014 3.322073 10.947747 6.144430 36 H 6.909630 8.932980 3.350806 7.717454 8.208708 37 H 6.923280 9.125785 4.073569 5.635903 8.126772 38 H 8.111494 10.342254 5.835939 3.493279 9.153655 39 H 6.646517 8.714871 4.891958 3.494492 7.516646 40 H 5.143540 7.243552 2.525534 5.647320 6.242363 41 H 4.188420 4.577611 4.923454 10.698692 4.595734 42 H 7.122874 6.256768 8.280925 14.915691 7.130748 43 H 6.712471 6.093359 7.452642 14.704487 6.974853 44 H 3.262903 3.954968 4.085786 10.978680 4.118102 45 H 2.525566 4.187328 2.767143 9.223503 3.752846 46 H 5.648031 6.985950 2.990066 9.638151 6.684027 47 H 6.642926 7.932707 3.470420 10.546513 7.753032 48 H 6.086538 6.954891 4.179177 11.326859 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969533 2.522562 1.504346 2.481245 17 C 7.214633 4.789584 4.817667 3.915578 4.672499 18 C 6.681405 4.387824 4.270032 3.670743 4.346644 19 C 10.395022 8.971955 8.927801 8.919858 9.263331 20 C 7.400798 5.369044 5.282673 4.933505 5.478244 21 C 8.387360 6.411935 6.528220 6.146271 6.769014 22 C 9.269598 7.492028 7.594783 7.344566 7.885158 23 C 9.276116 7.683366 7.628820 7.543309 7.934236 24 C 8.393930 6.839676 6.597727 6.598999 6.872929 25 C 7.415372 5.641207 5.342538 5.237035 5.562492 26 C 3.319382 2.518484 1.525002 2.538029 2.997900 27 C 3.752893 3.588085 2.534632 3.622767 3.664268 28 C 4.416891 4.729876 3.809715 4.770087 4.655181 29 C 4.715341 5.090188 4.354571 5.125929 5.093296 30 C 4.371711 4.400237 3.851725 4.424440 4.633990 31 C 3.675736 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460886 5.220191 6.637872 7.643569 33 H 1.081054 2.858610 3.601935 4.874272 5.925673 34 H 4.415390 2.666158 1.923663 2.470062 3.065416 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131720 5.747492 5.876959 4.951734 5.671624 37 H 8.626112 6.565025 6.820620 6.312878 7.046720 38 H 10.104644 8.352778 8.556331 8.275262 8.863512 39 H 8.646923 7.296823 6.938838 7.074682 7.214809 40 H 6.870078 5.155195 4.626936 4.613646 4.791261 41 H 4.048364 3.828854 2.726278 3.862661 3.817575 42 H 5.548019 6.138495 5.438463 6.176490 6.056581 43 H 5.012782 5.081097 4.701141 5.099711 5.346361 44 H 2.716857 1.091089 2.189667 2.811061 4.223246 45 H 3.299422 1.091275 2.177361 2.733012 4.179110 46 H 6.091915 4.227434 2.788685 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406268 3.774370 2.452345 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452393 2.425339 25 C 4.161962 3.764131 2.486920 3.718335 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365224 28 C 6.126773 8.529386 7.903097 11.853122 8.744971 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967914 12.730614 9.097341 31 C 4.534390 6.862922 6.616153 11.491485 7.769959 32 H 6.778154 7.957525 7.075139 8.929956 7.175049 33 H 5.731468 7.623099 7.225668 11.307621 8.093144 34 H 2.422941 4.172675 3.157569 7.099721 3.771668 35 H 2.119445 4.264707 4.333195 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607637 2.940758 37 H 4.828999 2.741405 2.729875 4.583036 2.163414 38 H 6.866380 5.069100 4.648070 2.675522 3.408054 39 H 6.187486 5.883556 4.634032 2.675960 3.408626 40 H 3.784551 4.035315 2.687869 4.592396 2.152636 41 H 4.887962 7.130613 6.268945 9.752241 6.897213 42 H 7.643353 10.059203 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671978 13.627037 9.876252 44 H 3.379669 5.139486 5.008737 9.885165 6.130632 45 H 2.556777 3.927376 3.540336 8.132681 4.485846 46 H 2.766980 4.796040 4.187497 8.573713 5.083856 47 H 2.690401 4.482067 4.395358 9.435935 5.582074 48 H 3.436364 5.706829 5.403154 10.241450 6.526129 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790361 2.411549 1.386177 0.000000 26 C 8.036275 9.077182 9.030879 7.922144 6.712031 27 C 8.697880 9.605013 9.358668 8.136334 7.052388 28 C 10.081126 10.988219 10.717046 9.472517 8.413216 29 C 10.846599 11.853372 11.708248 10.518015 9.377277 30 C 10.332286 11.439225 11.457122 10.361442 9.131453 31 C 8.978965 10.109917 10.189646 9.146660 7.884824 32 H 7.951005 8.403069 8.135513 7.371916 6.861264 33 H 9.105925 10.073226 10.138289 9.240089 8.181413 34 H 5.102816 5.998498 5.846028 4.729603 3.535337 35 H 6.804430 8.074365 8.403164 7.546259 6.171283 36 H 2.932178 4.252797 5.275721 5.289048 4.292006 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247270 9.039772 8.662335 7.388235 6.405617 42 H 11.923655 12.919319 12.745113 11.534168 10.415431 43 H 11.065168 12.224304 12.324939 11.274801 10.012094 44 H 7.095130 8.253865 8.567162 7.791002 6.554636 45 H 5.426205 6.526783 6.825634 6.107240 4.917454 46 H 6.440603 7.428211 7.307461 6.150578 4.919996 47 H 6.779503 7.936327 8.091873 7.127215 5.814839 48 H 7.831910 8.934952 8.934955 7.822168 6.539954 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626969 5.615425 6.434914 7.196454 7.206187 33 H 3.175262 3.709748 4.123645 4.110900 3.623968 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106898 36 H 7.302173 8.312334 9.600644 10.033419 9.220826 37 H 8.340660 9.143695 10.514328 11.166389 10.527583 38 H 10.055513 10.629016 12.014593 12.850487 12.390230 39 H 8.144242 8.173387 9.454832 10.592498 10.577934 40 H 5.893139 6.116831 7.454647 8.467378 8.313479 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997355 4.938185 4.996113 4.060390 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324182 3.653382 4.731827 5.436311 5.219641 47 H 4.007285 4.726374 5.636926 5.956815 5.402239 48 H 2.666387 3.192213 3.926268 4.231991 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470702 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042227 4.992254 0.000000 35 H 2.835495 7.123682 4.774899 3.474304 0.000000 36 H 7.861105 8.762354 8.544098 5.215459 5.207899 37 H 9.150519 8.406400 9.278457 5.631169 6.818195 38 H 11.044680 9.158230 10.911205 7.021985 8.942646 39 H 9.440834 7.425771 9.519120 5.018933 8.084036 40 H 7.126602 6.496709 7.598555 2.751799 5.630513 41 H 3.369662 5.280058 4.272433 3.172680 4.523885 42 H 3.390750 7.977512 4.877975 6.933499 6.066762 43 H 2.136516 7.994216 4.119916 6.556854 4.579255 44 H 2.813417 5.156331 2.673263 3.645018 2.556162 45 H 4.109556 4.603395 3.784965 2.558643 3.023076 46 H 4.246819 7.427316 6.271327 2.645511 3.063039 47 H 4.425964 8.601980 6.839900 3.873592 2.512081 48 H 3.062080 7.887292 5.749826 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312164 0.000000 38 H 4.712160 2.456458 0.000000 39 H 6.302981 4.960223 4.307014 0.000000 40 H 4.764235 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803798 10.085501 7.323686 5.425301 42 H 11.096167 12.249434 13.921819 11.567028 9.485186 43 H 9.734943 11.177518 13.144228 11.543296 9.235511 44 H 6.030368 7.107117 9.061132 8.306133 6.113403 45 H 4.832737 5.528876 7.345059 6.678418 4.606687 46 H 5.806956 6.876198 8.453108 6.377288 4.041493 47 H 5.372176 6.964982 8.865004 7.545905 5.158562 48 H 6.702978 8.111889 9.923970 8.087162 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996546 4.538947 0.000000 45 H 4.566482 7.202008 6.089950 1.771773 0.000000 46 H 3.494495 6.390396 6.054170 4.766647 4.410676 47 H 4.896079 6.869822 5.981175 4.904673 4.824808 48 H 3.557383 5.128038 4.538489 4.413755 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293249 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608865933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals 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-11457.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000029 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1332 709. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 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 0.000000005 0.000000754 0.000000322 2 9 0.000000312 0.000001119 0.000000692 3 9 -0.000000490 0.000000320 -0.000000129 4 8 -0.000000134 -0.000000053 -0.000000115 5 7 0.000000747 -0.000000064 0.000000275 6 7 0.000000796 -0.000000625 0.000000230 7 7 0.000000990 -0.000000564 0.000000367 8 7 -0.000000188 0.000000009 -0.000000040 9 7 -0.000000365 -0.000002103 -0.000001127 10 6 0.000001018 -0.000000803 0.000000219 11 6 0.000000941 -0.000000130 0.000000425 12 6 0.000000477 0.000000165 0.000000366 13 6 0.000000006 0.000000320 0.000000123 14 6 -0.000000167 0.000000701 0.000000187 15 6 -0.000000676 0.000000814 -0.000000012 16 6 -0.000000183 0.000000484 0.000000072 17 6 0.000000029 0.000000318 0.000000124 18 6 -0.000000126 -0.000000066 -0.000000007 19 6 -0.000000468 -0.000001668 -0.000001078 20 6 -0.000000187 -0.000000463 -0.000000309 21 6 -0.000000026 -0.000000662 -0.000000356 22 6 -0.000000060 -0.000001044 -0.000000530 23 6 -0.000000264 -0.000001328 -0.000000741 24 6 -0.000000464 -0.000001164 -0.000000749 25 6 -0.000000423 -0.000000694 -0.000000518 26 6 -0.000000024 0.000000526 0.000000211 27 6 -0.000000243 0.000000337 0.000000007 28 6 -0.000000276 0.000000498 0.000000098 29 6 -0.000000124 0.000000894 0.000000318 30 6 0.000000069 0.000001105 0.000000510 31 6 0.000000120 0.000000900 0.000000516 32 1 0.000001061 -0.000001170 0.000000080 33 1 0.000000966 0.000000165 0.000000651 34 1 -0.000000177 -0.000000142 -0.000000163 35 1 -0.000000039 0.000000965 0.000000417 36 1 0.000000045 0.000000330 0.000000160 37 1 0.000000151 -0.000000432 -0.000000108 38 1 0.000000047 -0.000001157 -0.000000504 39 1 -0.000000641 -0.000001359 -0.000000968 40 1 -0.000000529 -0.000000628 -0.000000590 41 1 -0.000000357 0.000000037 -0.000000197 42 1 -0.000000181 0.000001033 0.000000360 43 1 0.000000185 0.000001401 0.000000736 44 1 0.000000671 0.000000491 0.000000588 45 1 0.000000551 0.000000023 0.000000357 46 1 -0.000000830 0.000000542 -0.000000230 47 1 -0.000000824 0.000001062 0.000000014 48 1 -0.000000720 0.000001008 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000615 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 0.000000021 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= 4.82D-11 DEPred=-2.96D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.21562649D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -0.00000 0.00000 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0.00000 0.00000 0.01328 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D111 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D112 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D113 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.028870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979604 6.699426 2 9 0 -1.992928 10.817313 2.789999 3 9 0 2.391720 9.344664 -0.041141 4 8 0 1.083764 8.428165 4.480961 5 7 0 1.110814 11.214837 5.090537 6 7 0 2.125980 10.941476 5.938232 7 7 0 2.680507 12.652109 4.565141 8 7 0 -0.489387 7.380086 6.492349 9 7 0 3.766339 4.199554 11.972100 10 6 0 3.039766 11.828158 5.583326 11 6 0 1.458927 12.232374 4.281679 12 6 0 -0.109654 10.439076 5.114307 13 6 0 -0.053141 9.196325 4.182762 14 6 0 -1.352562 8.344646 4.379813 15 6 0 -1.369930 7.119549 3.456024 16 6 0 -1.475389 7.895773 5.810367 17 6 0 -2.183656 7.277685 8.054406 18 6 0 -0.864064 7.030349 7.772209 19 6 0 2.981159 4.681603 11.262026 20 6 0 0.123594 6.433525 8.681911 21 6 0 -0.110605 6.362700 10.063657 22 6 0 0.820009 5.786806 10.912809 23 6 0 2.016298 5.273468 10.389818 24 6 0 2.265867 5.345467 9.012166 25 6 0 1.325427 5.920770 8.171875 26 6 0 0.072055 9.645870 2.730913 27 6 0 1.188584 9.284524 1.974889 28 6 0 1.303366 9.709070 0.659850 29 6 0 0.339649 10.492822 0.044272 30 6 0 -0.778889 10.860403 0.785717 31 6 0 -0.891559 10.436086 2.100025 32 1 0 3.997562 11.885215 6.083309 33 1 0 0.800406 12.633045 3.523727 34 1 0 0.898004 7.980131 5.330228 35 1 0 -2.210838 8.979665 4.144132 36 1 0 -2.733850 7.070068 8.960988 37 1 0 -1.020690 6.776058 10.485698 38 1 0 0.630817 5.739502 11.979773 39 1 0 3.190791 4.948426 8.607667 40 1 0 1.513902 5.969615 7.105310 41 1 0 1.961101 8.671645 2.422043 42 1 0 0.462832 10.805711 -0.986428 43 1 0 -1.565315 11.471704 0.356967 44 1 0 -0.941792 11.087785 4.836459 45 1 0 -0.251484 10.115236 6.146728 46 1 0 -0.490348 6.497010 3.635663 47 1 0 -2.265414 6.519782 3.637635 48 1 0 -1.371618 7.427555 2.407632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927686 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447154 3.883776 5.610026 2.852693 0.000000 6 N 5.939287 5.185768 6.194621 3.086516 1.350509 7 N 7.633133 5.325280 5.678066 4.516456 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385322 9 N 9.349189 12.699404 13.140764 9.010800 10.179485 10 C 7.219425 5.844013 6.182422 4.074445 2.083232 11 C 6.595983 4.017811 5.281642 3.827854 1.345665 12 C 4.088690 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008598 5.879160 2.439854 3.848551 15 C 3.715529 3.808566 5.597439 2.963712 5.059359 16 C 1.737195 4.233895 7.161980 2.932580 4.268816 17 C 1.714619 6.346600 9.525983 4.976861 5.927835 18 C 2.543212 6.359076 8.775228 4.071884 5.348032 19 C 8.188817 11.582906 12.241452 7.976194 9.179794 20 C 3.982842 7.642768 9.471577 4.748526 6.060819 21 C 4.699232 8.734577 10.828698 6.071175 7.054575 22 C 6.073791 9.959853 11.624012 6.958090 7.965359 23 C 6.764639 10.225720 11.203592 6.762863 8.012624 24 C 6.297182 9.316319 9.898069 5.606444 7.152820 25 C 4.981851 7.997013 8.961790 4.468588 6.129263 26 C 5.268036 2.374853 3.627100 2.359879 3.018030 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683524 29 C 7.844186 3.617350 2.352990 4.949820 5.155656 30 C 6.931968 2.343692 3.610253 4.800010 4.714666 31 C 5.611593 1.354404 4.068872 3.688158 3.682270 32 H 8.007337 6.918980 6.822171 4.796762 3.125431 33 H 6.776542 3.411444 5.104314 4.321759 2.136015 34 H 4.098935 4.781198 5.739751 0.978006 3.250548 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257543 10.605828 6.040633 6.851347 37 H 4.423416 8.746472 11.360309 6.573815 7.304371 38 H 6.770046 10.822207 12.672819 7.979113 8.813131 39 H 7.122442 9.755001 9.734850 5.794640 7.480937 40 H 4.926431 7.376988 7.951936 3.621698 5.633307 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994216 6.125093 43 H 7.374417 2.555528 4.510091 5.769582 5.443742 44 H 4.150516 2.316472 6.159688 3.361969 2.072170 45 H 3.497458 3.846189 6.772742 2.721006 2.044632 46 H 4.208449 4.651658 5.471229 2.630916 5.190210 47 H 3.463488 4.388794 6.572842 3.945900 5.962667 48 H 4.611364 3.467375 4.882060 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446440 0.000000 9 N 9.195208 11.291047 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976970 0.000000 11 C 2.203530 1.322417 5.676944 11.357505 2.087278 12 C 2.435019 3.603345 3.376481 10.049093 3.473956 13 C 3.297847 4.422838 2.970392 10.011489 4.295835 14 C 4.612206 5.903747 2.477550 10.051255 5.733745 15 C 5.743681 6.945892 3.172146 10.364901 6.792778 16 C 4.718317 6.437763 1.305080 8.894082 5.991813 17 C 6.039414 8.044843 2.306741 7.760519 7.355079 18 C 5.253641 7.379258 1.378673 6.862442 6.561255 19 C 8.261968 10.414779 6.486625 1.163221 9.128215 20 C 5.644373 7.883933 2.462906 5.393102 6.870761 21 C 6.556419 8.807988 3.732665 4.832395 7.737534 22 C 7.281662 9.533453 4.877860 3.510317 8.356353 23 C 7.207979 9.424032 5.089848 2.592210 8.192301 24 C 6.386232 8.563584 4.252125 3.510804 7.374357 25 C 5.553156 7.756011 2.871229 4.833460 6.673589 26 C 4.022946 4.382452 4.426895 11.345026 4.658964 27 C 4.396850 4.502874 5.181690 11.508516 4.787251 28 C 5.482411 5.080285 6.531170 12.821388 5.634380 29 C 6.175033 5.529954 7.207921 13.914758 6.305147 30 C 5.915509 5.427862 6.690447 13.789894 6.207716 31 C 4.908441 4.873112 5.365948 12.571722 5.433836 32 H 2.101074 2.151185 6.371516 9.685075 1.081949 33 H 3.232397 2.149346 6.170079 12.300225 3.147146 34 H 3.262998 5.058661 1.906682 8.163000 4.411180 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909617 8.932968 3.350806 7.717454 8.208694 37 H 6.923271 9.125778 4.073569 5.635903 8.126762 38 H 8.111489 10.342250 5.835939 3.493278 9.153649 39 H 6.646530 8.714881 4.891957 3.494492 7.516659 40 H 5.143550 7.243559 2.525533 5.647320 6.242373 41 H 4.188425 4.577610 4.923455 10.698694 4.595737 42 H 7.122879 6.256771 8.280926 14.915693 7.130754 43 H 6.712474 6.093364 7.452642 14.704489 6.974859 44 H 3.262902 3.954968 4.085790 10.978688 4.118101 45 H 2.525565 4.187328 2.767147 9.223510 3.752845 46 H 5.648033 6.985950 2.990063 9.638146 6.684029 47 H 6.642927 7.932707 3.470417 10.546507 7.753032 48 H 6.086540 6.954892 4.179175 11.326854 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393189 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901281 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214626 4.789579 4.817665 3.915578 4.672502 18 C 6.681403 4.387824 4.270032 3.670743 4.346644 19 C 10.395027 8.971960 8.927803 8.919858 9.263327 20 C 7.400798 5.369046 5.282674 4.933505 5.478243 21 C 8.387358 6.411935 6.528220 6.146271 6.769013 22 C 9.269598 7.492031 7.594784 7.344566 7.885156 23 C 9.276120 7.683371 7.628822 7.543308 7.934233 24 C 8.393935 6.839683 6.597730 6.598999 6.872925 25 C 7.415376 5.641212 5.342540 5.237035 5.562488 26 C 3.319381 2.518484 1.525002 2.538029 2.997901 27 C 3.752890 3.588085 2.534632 3.622768 3.664269 28 C 4.416888 4.729875 3.809715 4.770087 4.655182 29 C 4.715341 5.090188 4.354571 5.125929 5.093298 30 C 4.371713 4.400237 3.851725 4.424440 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460887 5.220192 6.637872 7.643571 33 H 1.081054 2.858610 3.601932 4.874271 5.925672 34 H 4.415389 2.666160 1.923663 2.470061 3.065415 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131711 5.747485 5.876956 4.951734 5.671627 37 H 8.626108 6.565023 6.820619 6.312878 7.046721 38 H 10.104643 8.352779 8.556331 8.275262 8.863511 39 H 8.646932 7.296831 6.938842 7.074681 7.214803 40 H 6.870085 5.155202 4.626939 4.613645 4.791255 41 H 4.048360 3.828854 2.726278 3.862662 3.817577 42 H 5.548019 6.138495 5.438463 6.176491 6.056582 43 H 5.012785 5.081097 4.701141 5.099710 5.346362 44 H 2.716857 1.091089 2.189667 2.811062 4.223246 45 H 3.299422 1.091275 2.177361 2.733010 4.179109 46 H 6.091914 4.227435 2.788686 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452392 2.425339 25 C 4.161962 3.764131 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290127 6.762855 27 C 4.871987 7.236016 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579276 8.992576 8.553283 12.906813 9.546381 30 C 5.875479 8.224542 7.967913 12.730616 9.097342 31 C 4.534389 6.862920 6.616152 11.491487 7.769959 32 H 6.778151 7.957513 7.075133 8.929961 7.175046 33 H 5.731467 7.623094 7.225667 11.307625 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607637 2.940758 37 H 4.828999 2.741405 2.729875 4.583036 2.163414 38 H 6.866381 5.069100 4.648070 2.675522 3.408054 39 H 6.187486 5.883556 4.634031 2.675960 3.408626 40 H 3.784550 4.035315 2.687868 4.592396 2.152636 41 H 4.887962 7.130613 6.268946 9.752243 6.897214 42 H 7.643353 10.059202 9.629524 13.923767 10.616397 43 H 6.521881 8.787645 8.671978 13.627039 9.876252 44 H 3.379669 5.139482 5.008738 9.885172 6.130636 45 H 2.556775 3.927369 3.540335 8.132688 4.485848 46 H 2.766980 4.796043 4.187496 8.573708 5.083854 47 H 2.690401 4.482072 4.395358 9.435930 5.582072 48 H 3.436364 5.706831 5.403154 10.241446 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036275 9.077182 9.030880 7.922147 6.712033 27 C 8.697880 9.605013 9.358669 8.136336 7.052390 28 C 10.081126 10.988219 10.717047 9.472519 8.413218 29 C 10.846599 11.853372 11.708250 10.518017 9.377278 30 C 10.332286 11.439225 11.457123 10.361444 9.131455 31 C 8.978965 10.109918 10.189648 9.146662 7.884826 32 H 7.950998 8.403065 8.135515 7.371924 6.861270 33 H 9.105924 10.073227 10.138292 9.240094 8.181416 34 H 5.102816 5.998498 5.846029 4.729606 3.535339 35 H 6.804430 8.074365 8.403164 7.546259 6.171282 36 H 2.932177 4.252797 5.275721 5.289048 4.292006 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247270 9.039773 8.662337 7.388237 6.405620 42 H 11.923655 12.919320 12.745114 11.534170 10.415433 43 H 11.065168 12.224305 12.324941 11.274803 10.012095 44 H 7.095132 8.253869 8.567168 7.791009 6.554642 45 H 5.426206 6.526786 6.825640 6.107248 4.917460 46 H 6.440602 7.428208 7.307457 6.150573 4.919991 47 H 6.779502 7.936325 8.091868 7.127209 5.814834 48 H 7.831909 8.934950 8.934951 7.822164 6.539951 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626974 5.615431 6.434921 7.196462 7.206193 33 H 3.175258 3.709741 4.123638 4.110895 3.623966 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044084 5.002188 5.059988 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340660 9.143694 10.514327 11.166388 10.527582 38 H 10.055513 10.629016 12.014593 12.850487 12.390230 39 H 8.144245 8.173391 9.454835 10.592500 10.577937 40 H 5.893142 6.116834 7.454650 8.467380 8.313481 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997353 4.938183 4.996111 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438186 46 H 3.324183 3.653384 4.731829 5.436313 5.219642 47 H 4.007285 4.726375 5.636928 5.956816 5.402239 48 H 2.666388 3.192214 3.926270 4.231993 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470706 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042229 4.992252 0.000000 35 H 2.835495 7.123683 4.774900 3.474304 0.000000 36 H 7.861103 8.762339 8.544091 5.215458 5.207899 37 H 9.150519 8.406388 9.278455 5.631168 6.818196 38 H 11.044680 9.158222 10.911206 7.021984 8.942647 39 H 9.440837 7.425786 9.519126 5.018936 8.084036 40 H 7.126604 6.496720 7.598560 2.751804 5.630512 41 H 3.369662 5.280064 4.272425 3.172681 4.523886 42 H 3.390750 7.977520 4.877971 6.933499 6.066762 43 H 2.136516 7.994222 4.119917 6.556854 4.579255 44 H 2.813416 5.156331 2.673265 3.645020 2.556162 45 H 4.109556 4.603394 3.784966 2.558645 3.023074 46 H 4.246820 7.427319 6.271324 2.645509 3.063039 47 H 4.425964 8.601981 6.839899 3.873591 2.512080 48 H 3.062080 7.887296 5.749824 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312163 0.000000 38 H 4.712160 2.456458 0.000000 39 H 6.302981 4.960223 4.307014 0.000000 40 H 4.764235 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803798 10.085500 7.323690 5.425305 42 H 11.096166 12.249433 13.921819 11.567031 9.485188 43 H 9.734940 11.177517 13.144229 11.543299 9.235512 44 H 6.030362 7.107117 9.061135 8.306141 6.113410 45 H 4.832727 5.528874 7.345061 6.678428 4.606695 46 H 5.806960 6.876198 8.453106 6.377281 4.041486 47 H 5.372182 6.964983 8.865002 7.545897 5.158555 48 H 6.702981 8.111889 9.923969 8.087156 5.702631 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482625 5.996544 4.538945 0.000000 45 H 4.566482 7.202007 6.089950 1.771773 0.000000 46 H 3.494498 6.390398 6.054171 4.766648 4.410676 47 H 4.896081 6.869823 5.981175 4.904673 4.824806 48 H 3.557385 5.128039 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1609003434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2174 326. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 2 cycles NFock= 2 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 0.000000036 0.000000733 0.000000348 2 9 0.000000331 0.000001121 0.000000668 3 9 -0.000000470 0.000000302 -0.000000144 4 8 -0.000000166 -0.000000047 -0.000000130 5 7 0.000000708 -0.000000192 0.000000368 6 7 0.000000757 -0.000000612 0.000000166 7 7 0.000001115 -0.000000523 0.000000380 8 7 -0.000000137 0.000000077 -0.000000098 9 7 -0.000000373 -0.000002099 -0.000001136 10 6 0.000000981 -0.000000787 0.000000155 11 6 0.000000923 -0.000000143 0.000000489 12 6 0.000000506 0.000000207 0.000000345 13 6 0.000000043 0.000000333 0.000000172 14 6 -0.000000194 0.000000619 0.000000198 15 6 -0.000000682 0.000000845 -0.000000008 16 6 -0.000000233 0.000000530 0.000000120 17 6 -0.000000034 0.000000326 0.000000089 18 6 -0.000000139 -0.000000061 -0.000000036 19 6 -0.000000470 -0.000001660 -0.000001084 20 6 -0.000000187 -0.000000463 -0.000000350 21 6 -0.000000024 -0.000000643 -0.000000280 22 6 -0.000000032 -0.000001067 -0.000000527 23 6 -0.000000259 -0.000001331 -0.000000709 24 6 -0.000000464 -0.000001153 -0.000000723 25 6 -0.000000387 -0.000000743 -0.000000564 26 6 0.000000001 0.000000521 0.000000197 27 6 -0.000000259 0.000000330 0.000000034 28 6 -0.000000296 0.000000522 0.000000075 29 6 -0.000000117 0.000000886 0.000000315 30 6 0.000000050 0.000001107 0.000000559 31 6 0.000000112 0.000000914 0.000000486 32 1 0.000001060 -0.000001181 0.000000071 33 1 0.000000945 0.000000192 0.000000630 34 1 -0.000000171 -0.000000146 -0.000000158 35 1 -0.000000030 0.000000960 0.000000417 36 1 0.000000020 0.000000303 0.000000160 37 1 0.000000147 -0.000000445 -0.000000111 38 1 0.000000035 -0.000001162 -0.000000514 39 1 -0.000000637 -0.000001344 -0.000000971 40 1 -0.000000525 -0.000000618 -0.000000579 41 1 -0.000000362 0.000000026 -0.000000186 42 1 -0.000000179 0.000001033 0.000000357 43 1 0.000000190 0.000001404 0.000000734 44 1 0.000000671 0.000000459 0.000000626 45 1 0.000000562 0.000000074 0.000000333 46 1 -0.000000824 0.000000544 -0.000000227 47 1 -0.000000818 0.000001055 0.000000004 48 1 -0.000000719 0.000000997 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000615 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 0.000000019 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= -1.32D-11 DEPred=-1.03D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.98251037D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 -0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 0.00000 -0.00000 -0.00000 1.85589 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A5 2.25718 0.00000 0.00000 -0.00000 -0.00000 2.25718 A6 1.78784 0.00000 0.00000 0.00000 0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 -0.00000 0.00000 -0.00000 -0.00000 1.96062 A9 2.01017 0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96964 -0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A17 1.85916 0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 -0.00000 0.00000 -0.00000 -0.00000 1.87233 A24 1.90632 0.00000 0.00000 0.00000 0.00000 1.90633 A25 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A26 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92646 A27 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A28 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91065 0.00000 0.00000 -0.00000 -0.00000 1.91065 A31 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A32 1.89040 -0.00000 0.00000 -0.00000 -0.00000 1.89040 A33 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A34 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A35 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A38 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 0.00000 -0.00000 -0.00000 2.14398 A41 2.15693 -0.00000 0.00000 0.00000 0.00000 2.15693 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A50 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A53 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A54 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A56 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A60 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 A61 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A62 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A65 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A71 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A72 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A74 2.13726 -0.00000 0.00000 -0.00000 -0.00000 2.13726 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A78 2.08277 -0.00000 0.00000 0.00000 0.00000 2.08277 A79 2.11908 -0.00000 0.00000 -0.00000 -0.00000 2.11908 A80 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A81 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A82 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 -0.00000 0.00000 -0.00000 -0.00000 3.11673 D3 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D4 -3.11251 0.00000 0.00000 -0.00000 -0.00000 -3.11251 D5 1.28254 0.00000 0.00000 -0.00000 -0.00000 1.28254 D6 -0.82019 -0.00000 0.00000 -0.00000 -0.00000 -0.82019 D7 -2.91945 0.00000 0.00000 -0.00000 -0.00000 -2.91945 D8 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D9 3.11653 -0.00000 0.00000 -0.00000 -0.00000 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 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3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.591904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979592 6.699421 2 9 0 -1.992925 10.817320 2.790004 3 9 0 2.391715 9.344661 -0.041144 4 8 0 1.083763 8.428159 4.480958 5 7 0 1.110819 11.214832 5.090537 6 7 0 2.125990 10.941465 5.938225 7 7 0 2.680511 12.652104 4.565139 8 7 0 -0.489388 7.380086 6.492349 9 7 0 3.766342 4.199574 11.972106 10 6 0 3.039774 11.828148 5.583318 11 6 0 1.458928 12.232372 4.281682 12 6 0 -0.109650 10.439072 5.114310 13 6 0 -0.053141 9.196322 4.182762 14 6 0 -1.352563 8.344646 4.379813 15 6 0 -1.369935 7.119551 3.456021 16 6 0 -1.475391 7.895770 5.810365 17 6 0 -2.183661 7.277673 8.054401 18 6 0 -0.864067 7.030345 7.772207 19 6 0 2.981161 4.681618 11.262031 20 6 0 0.123592 6.433524 8.681911 21 6 0 -0.110610 6.362694 10.063656 22 6 0 0.820005 5.786805 10.912810 23 6 0 2.016299 5.273478 10.389821 24 6 0 2.265871 5.345481 9.012170 25 6 0 1.325430 5.920779 8.171878 26 6 0 0.072055 9.645870 2.730914 27 6 0 1.188581 9.284521 1.974888 28 6 0 1.303363 9.709070 0.659849 29 6 0 0.339648 10.492826 0.044274 30 6 0 -0.778888 10.860411 0.785721 31 6 0 -0.891558 10.436091 2.100028 32 1 0 3.997575 11.885200 6.083295 33 1 0 0.800403 12.633048 3.523737 34 1 0 0.898003 7.980127 5.330225 35 1 0 -2.210838 8.979668 4.144133 36 1 0 -2.733856 7.070052 8.960981 37 1 0 -1.020700 6.776045 10.485694 38 1 0 0.630809 5.739498 11.979773 39 1 0 3.190801 4.948448 8.607673 40 1 0 1.513910 5.969628 7.105313 41 1 0 1.961097 8.671639 2.422040 42 1 0 0.462831 10.805718 -0.986425 43 1 0 -1.565312 11.471715 0.356974 44 1 0 -0.941788 11.087782 4.836467 45 1 0 -0.251476 10.115229 6.146731 46 1 0 -0.490353 6.497010 3.635658 47 1 0 -2.265420 6.519785 3.637631 48 1 0 -1.371623 7.427559 2.407629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927690 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447164 3.883773 5.610026 2.852694 0.000000 6 N 5.939301 5.185765 6.194614 3.086514 1.350509 7 N 7.633143 5.325273 5.678066 4.516459 2.192197 8 N 2.556047 5.270916 7.405866 2.760246 4.385319 9 N 9.349189 12.699398 13.140765 9.010798 10.179472 10 C 7.219438 5.844008 6.182415 4.074444 2.083232 11 C 6.595991 4.017806 5.281647 3.827858 1.345665 12 C 4.088698 3.015326 5.833804 2.422630 1.446345 13 C 4.036805 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008599 5.879159 2.439854 3.848551 15 C 3.715524 3.808568 5.597436 2.963712 5.059359 16 C 1.737195 4.233896 7.161980 2.932581 4.268818 17 C 1.714619 6.346602 9.525983 4.976864 5.927842 18 C 2.543212 6.359076 8.775228 4.071885 5.348033 19 C 8.188817 11.582901 12.241454 7.976192 9.179782 20 C 3.982842 7.642766 9.471578 4.748526 6.060816 21 C 4.699232 8.734575 10.828700 6.071177 7.054576 22 C 6.073791 9.959850 11.624014 6.958091 7.965356 23 C 6.764639 10.225716 11.203593 6.762862 8.012615 24 C 6.297182 9.316314 9.898069 5.606440 7.152806 25 C 4.981852 7.997009 8.961789 4.468585 6.129251 26 C 5.268038 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650420 3.665981 28 C 7.595436 4.078148 1.344878 4.036066 4.683523 29 C 7.844187 3.617350 2.352990 4.949820 5.155654 30 C 6.931970 2.343692 3.610253 4.800009 4.714663 31 C 5.611595 1.354404 4.068872 3.688157 3.682268 32 H 8.007351 6.918975 6.822161 4.796760 3.125431 33 H 6.776547 3.411438 5.104326 4.321765 2.136015 34 H 4.098938 4.781198 5.739751 0.978006 3.250548 35 H 2.845901 2.293058 6.231634 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040636 6.851355 37 H 4.423415 8.746472 11.360312 6.573820 7.304377 38 H 6.770045 10.822204 12.672823 7.979116 8.813130 39 H 7.122443 9.754996 9.734848 5.794634 7.480919 40 H 4.926432 7.376984 7.951933 3.621691 5.633291 41 H 6.560960 4.513716 2.589530 2.251253 3.783079 42 H 8.877647 4.504696 2.597853 5.994215 6.125091 43 H 7.374420 2.555528 4.510091 5.769582 5.443738 44 H 4.150521 2.316473 6.159692 3.361969 2.072170 45 H 3.497470 3.846191 6.772742 2.721004 2.044632 46 H 4.208444 4.651659 5.471226 2.630915 5.190209 47 H 3.463481 4.388797 6.572839 3.945899 5.962667 48 H 4.611359 3.467377 4.882058 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453165 6.446439 0.000000 9 N 9.195194 11.291035 7.632473 0.000000 10 C 1.321805 1.358184 5.750355 9.976957 0.000000 11 C 2.203530 1.322417 5.676942 11.357493 2.087278 12 C 2.435019 3.603345 3.376476 10.049081 3.473956 13 C 3.297845 4.422838 2.970390 10.011485 4.295834 14 C 4.612206 5.903747 2.477551 10.051256 5.733745 15 C 5.743680 6.945891 3.172149 10.364908 6.792777 16 C 4.718320 6.437765 1.305080 8.894082 5.991816 17 C 6.039426 8.044851 2.306741 7.760519 7.355090 18 C 5.253645 7.379261 1.378673 6.862442 6.561259 19 C 8.261956 10.414769 6.486625 1.163221 9.128204 20 C 5.644372 7.883932 2.462906 5.393102 6.870761 21 C 6.556425 8.807992 3.732665 4.832395 7.737540 22 C 7.281662 9.533453 4.877860 3.510316 8.356355 23 C 7.207969 9.424024 5.089848 2.592209 8.192293 24 C 6.386215 8.563571 4.252125 3.510803 7.374342 25 C 5.553143 7.756001 2.871230 4.833460 6.673577 26 C 4.022942 4.382450 4.426894 11.345023 4.658959 27 C 4.396844 4.502873 5.181690 11.508515 4.787245 28 C 5.482405 5.080283 6.531170 12.821387 5.634373 29 C 6.175026 5.529949 7.207921 13.914756 6.305138 30 C 5.915503 5.427855 6.690446 13.789891 6.207708 31 C 4.908436 4.873106 5.365947 12.571718 5.433829 32 H 2.101074 2.151185 6.371516 9.685061 1.081949 33 H 3.232397 2.149346 6.170076 12.300213 3.147145 34 H 3.262996 5.058662 1.906682 8.162998 4.411179 35 H 5.086795 6.131014 3.322073 10.947746 6.144430 36 H 6.909631 8.932979 3.350806 7.717454 8.208709 37 H 6.923284 9.125788 4.073569 5.635903 8.126776 38 H 8.111494 10.342253 5.835939 3.493278 9.153655 39 H 6.646505 8.714861 4.891958 3.494491 7.516635 40 H 5.143530 7.243544 2.525533 5.647320 6.242354 41 H 4.188420 4.577612 4.923454 10.698694 4.595734 42 H 7.122872 6.256765 8.280926 14.915692 7.130745 43 H 6.712469 6.093356 7.452642 14.704485 6.974850 44 H 3.262903 3.954968 4.085783 10.978673 4.118102 45 H 2.525566 4.187328 2.767140 9.223494 3.752846 46 H 5.648030 6.985950 2.990068 9.638155 6.684026 47 H 6.642926 7.932707 3.470421 10.546516 7.753032 48 H 6.086537 6.954891 4.179178 11.326862 6.993612 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969533 2.522562 1.504346 2.481245 17 C 7.214632 4.789583 4.817667 3.915578 4.672499 18 C 6.681404 4.387822 4.270032 3.670743 4.346645 19 C 10.395016 8.971949 8.927799 8.919858 9.263333 20 C 7.400795 5.369040 5.282672 4.933505 5.478246 21 C 8.387359 6.411933 6.528220 6.146271 6.769016 22 C 9.269596 7.492025 7.594783 7.344566 7.885160 23 C 9.276111 7.683361 7.628818 7.543309 7.934239 24 C 8.393923 6.839670 6.597725 6.599000 6.872933 25 C 7.415366 5.641201 5.342536 5.237035 5.562495 26 C 3.319381 2.518484 1.525002 2.538028 2.997900 27 C 3.752894 3.588086 2.534632 3.622767 3.664267 28 C 4.416891 4.729876 3.809715 4.770086 4.655181 29 C 4.715340 5.090188 4.354571 5.125929 5.093297 30 C 4.371710 4.400237 3.851725 4.424440 4.633991 31 C 3.675735 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460887 5.220190 6.637872 7.643569 33 H 1.081054 2.858610 3.601935 4.874271 5.925674 34 H 4.415390 2.666158 1.923663 2.470062 3.065416 35 H 4.905730 2.736073 2.168891 1.093359 2.154217 36 H 8.131718 5.747490 5.876958 4.951734 5.671624 37 H 8.626113 6.565025 6.820621 6.312878 7.046721 38 H 10.104642 8.352775 8.556331 8.275262 8.863513 39 H 8.646915 7.296815 6.938835 7.074682 7.214813 40 H 6.870071 5.155188 4.626933 4.613646 4.791265 41 H 4.048366 3.828855 2.726278 3.862660 3.817574 42 H 5.548018 6.138496 5.438463 6.176490 6.056582 43 H 5.012780 5.081097 4.701141 5.099711 5.346363 44 H 2.716857 1.091089 2.189668 2.811061 4.223246 45 H 3.299422 1.091275 2.177361 2.733012 4.179110 46 H 6.091915 4.227434 2.788685 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028503 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944596 3.764676 2.452392 2.425339 25 C 4.161963 3.764131 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290125 6.762854 27 C 4.871987 7.236016 6.550082 10.519082 7.365225 28 C 6.126773 8.529386 7.903098 11.853123 8.744972 29 C 6.579276 8.992576 8.553283 12.906812 9.546380 30 C 5.875479 8.224543 7.967913 12.730613 9.097341 31 C 4.534389 6.862921 6.616152 11.491484 7.769958 32 H 6.778155 7.957527 7.075139 8.929949 7.175047 33 H 5.731467 7.623097 7.225666 11.307615 8.093141 34 H 2.422942 4.172676 3.157570 7.099720 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491694 1.080606 2.216049 6.607637 2.940758 37 H 4.828999 2.741404 2.729875 4.583036 2.163414 38 H 6.866380 5.069100 4.648069 2.675522 3.408054 39 H 6.187486 5.883556 4.634032 2.675960 3.408626 40 H 3.784552 4.035316 2.687869 4.592396 2.152636 41 H 4.887962 7.130614 6.268946 9.752243 6.897214 42 H 7.643353 10.059202 9.629524 13.923766 10.616397 43 H 6.521882 8.787646 8.671978 13.627036 9.876251 44 H 3.379667 5.139482 5.008733 9.885158 6.130627 45 H 2.556777 3.927375 3.540332 8.132673 4.485841 46 H 2.766980 4.796041 4.187498 8.573717 5.083859 47 H 2.690401 4.482068 4.395359 9.435939 5.582076 48 H 3.436364 5.706829 5.403155 10.241452 6.526131 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036275 9.077182 9.030878 7.922144 6.712030 27 C 8.697881 9.605015 9.358669 8.136334 7.052388 28 C 10.081127 10.988220 10.717047 9.472518 8.413216 29 C 10.846600 11.853372 11.708249 10.518016 9.377277 30 C 10.332285 11.439224 11.457121 10.361442 9.131453 31 C 8.978964 10.109916 10.189645 9.146659 7.884823 32 H 7.951007 8.403069 8.135508 7.371908 6.861257 33 H 9.105923 10.073223 10.138284 9.240083 8.181408 34 H 5.102818 5.998499 5.846028 4.729602 3.535335 35 H 6.804429 8.074364 8.403163 7.546259 6.171282 36 H 2.932177 4.252797 5.275721 5.289049 4.292006 37 H 1.085006 2.132889 3.389729 3.875479 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247272 9.039775 8.662337 7.388236 6.405618 42 H 11.923656 12.919320 12.745113 11.534168 10.415432 43 H 11.065167 12.224304 12.324938 11.274800 10.012093 44 H 7.095126 8.253860 8.567155 7.790994 6.554629 45 H 5.426202 6.526778 6.825626 6.107232 4.917445 46 H 6.440606 7.428214 7.307465 6.150583 4.920000 47 H 6.779504 7.936329 8.091876 7.127219 5.814843 48 H 7.831911 8.934953 8.934957 7.822172 6.539957 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626967 5.615424 6.434911 7.196451 7.206183 33 H 3.175262 3.709750 4.123647 4.110900 3.623967 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106897 36 H 7.302173 8.312334 9.600643 10.033418 9.220825 37 H 8.340662 9.143697 10.514330 11.166390 10.527583 38 H 10.055513 10.629018 12.014595 12.850487 12.390229 39 H 8.144241 8.173387 9.454832 10.592498 10.577933 40 H 5.893138 6.116831 7.454647 8.467378 8.313478 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745968 3.997356 4.938187 4.996115 4.060391 45 H 3.463059 4.490892 5.717373 6.142636 5.438187 46 H 3.324182 3.653382 4.731827 5.436312 5.219642 47 H 4.007285 4.726373 5.636926 5.956815 5.402240 48 H 2.666388 3.192212 3.926268 4.231992 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470699 0.000000 33 H 3.117098 4.163235 0.000000 34 H 4.434914 5.042227 4.992255 0.000000 35 H 2.835495 7.123683 4.774898 3.474305 0.000000 36 H 7.861104 8.762356 8.544095 5.215461 5.207899 37 H 9.150519 8.406406 9.278457 5.631172 6.818195 38 H 11.044679 9.158232 10.911203 7.021986 8.942645 39 H 9.440832 7.425759 9.519112 5.018930 8.084035 40 H 7.126601 6.496699 7.598549 2.751796 5.630513 41 H 3.369662 5.280057 4.272436 3.172680 4.523884 42 H 3.390750 7.977508 4.877976 6.933499 6.066761 43 H 2.136516 7.994212 4.119914 6.556854 4.579255 44 H 2.813418 5.156331 2.673263 3.645018 2.556162 45 H 4.109557 4.603395 3.784965 2.558642 3.023077 46 H 4.246820 7.427315 6.271327 2.645511 3.063039 47 H 4.425966 8.601979 6.839900 3.873592 2.512081 48 H 3.062081 7.887291 5.749827 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312162 0.000000 38 H 4.712159 2.456457 0.000000 39 H 6.302982 4.960223 4.307014 0.000000 40 H 4.764236 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803801 10.085503 7.323687 5.425301 42 H 11.096166 12.249435 13.921820 11.567029 9.485186 43 H 9.734941 11.177518 13.144227 11.543295 9.235510 44 H 6.030364 7.107114 9.061127 8.306125 6.113396 45 H 4.832735 5.528875 7.345055 6.678408 4.606677 46 H 5.806957 6.876200 8.453110 6.377294 4.041498 47 H 5.372177 6.964982 8.865005 7.545910 5.158568 48 H 6.702978 8.111890 9.923972 8.087166 5.702639 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482627 5.996548 4.538948 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494494 6.390397 6.054172 4.766647 4.410675 47 H 4.896078 6.869823 5.981177 4.904673 4.824808 48 H 3.557382 5.128039 4.538491 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722057 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610369499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2208. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2865 2405. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000780 0.000000327 2 9 0.000000313 0.000001115 0.000000698 3 9 -0.000000489 0.000000324 -0.000000127 4 8 -0.000000135 -0.000000075 -0.000000109 5 7 0.000000768 -0.000000121 0.000000301 6 7 0.000000782 -0.000000602 0.000000191 7 7 0.000001047 -0.000000548 0.000000366 8 7 -0.000000229 0.000000059 -0.000000060 9 7 -0.000000439 -0.000002061 -0.000001196 10 6 0.000000973 -0.000000821 0.000000218 11 6 0.000000944 -0.000000124 0.000000454 12 6 0.000000501 0.000000149 0.000000415 13 6 0.000000002 0.000000331 0.000000147 14 6 -0.000000184 0.000000703 0.000000183 15 6 -0.000000664 0.000000812 -0.000000022 16 6 -0.000000082 0.000000435 0.000000141 17 6 -0.000000001 0.000000293 0.000000162 18 6 -0.000000134 -0.000000025 -0.000000118 19 6 -0.000000222 -0.000001816 -0.000000854 20 6 -0.000000190 -0.000000478 -0.000000299 21 6 -0.000000035 -0.000000610 -0.000000329 22 6 -0.000000162 -0.000001008 -0.000000504 23 6 -0.000000336 -0.000001291 -0.000000811 24 6 -0.000000454 -0.000001147 -0.000000859 25 6 -0.000000430 -0.000000728 -0.000000563 26 6 -0.000000051 0.000000525 0.000000237 27 6 -0.000000220 0.000000335 -0.000000000 28 6 -0.000000269 0.000000496 0.000000081 29 6 -0.000000153 0.000000904 0.000000325 30 6 0.000000080 0.000001092 0.000000506 31 6 0.000000118 0.000000913 0.000000493 32 1 0.000001058 -0.000001157 0.000000088 33 1 0.000000943 0.000000180 0.000000608 34 1 -0.000000192 -0.000000132 -0.000000161 35 1 -0.000000052 0.000000962 0.000000398 36 1 0.000000046 0.000000321 0.000000158 37 1 0.000000158 -0.000000432 -0.000000111 38 1 0.000000052 -0.000001167 -0.000000477 39 1 -0.000000619 -0.000001372 -0.000000967 40 1 -0.000000531 -0.000000622 -0.000000574 41 1 -0.000000345 0.000000038 -0.000000193 42 1 -0.000000182 0.000001030 0.000000364 43 1 0.000000190 0.000001393 0.000000739 44 1 0.000000665 0.000000502 0.000000557 45 1 0.000000547 0.000000032 0.000000343 46 1 -0.000000834 0.000000541 -0.000000228 47 1 -0.000000826 0.000001065 0.000000014 48 1 -0.000000719 0.000001006 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000026 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= -1.73D-11 DEPred=-1.59D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.29414284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 -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 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.655810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979608 6.699427 2 9 0 -1.992929 10.817310 2.789997 3 9 0 2.391724 9.344667 -0.041140 4 8 0 1.083765 8.428168 4.480962 5 7 0 1.110811 11.214840 5.090537 6 7 0 2.125976 10.941481 5.938234 7 7 0 2.680503 12.652113 4.565142 8 7 0 -0.489386 7.380085 6.492349 9 7 0 3.766336 4.199546 11.972097 10 6 0 3.039761 11.828164 5.583329 11 6 0 1.458924 12.232376 4.281678 12 6 0 -0.109656 10.439078 5.114306 13 6 0 -0.053141 9.196325 4.182762 14 6 0 -1.352560 8.344646 4.379813 15 6 0 -1.369927 7.119547 3.456025 16 6 0 -1.475387 7.895773 5.810367 17 6 0 -2.183654 7.277688 8.054407 18 6 0 -0.864063 7.030351 7.772210 19 6 0 2.981157 4.681596 11.262024 20 6 0 0.123595 6.433525 8.681911 21 6 0 -0.110600 6.362708 10.063659 22 6 0 0.820013 5.786812 10.912810 23 6 0 2.016297 5.273464 10.389816 24 6 0 2.265862 5.345455 9.012163 25 6 0 1.325423 5.920760 8.171874 26 6 0 0.072056 9.645870 2.730913 27 6 0 1.188585 9.284525 1.974890 28 6 0 1.303368 9.709071 0.659851 29 6 0 0.339650 10.492821 0.044272 30 6 0 -0.778890 10.860401 0.785715 31 6 0 -0.891560 10.436084 2.100024 32 1 0 3.997557 11.885222 6.083314 33 1 0 0.800404 12.633046 3.523725 34 1 0 0.898005 7.980133 5.330229 35 1 0 -2.210837 8.979663 4.144131 36 1 0 -2.733848 7.070073 8.960990 37 1 0 -1.020681 6.776074 10.485700 38 1 0 0.630825 5.739514 11.979775 39 1 0 3.190783 4.948407 8.607663 40 1 0 1.513895 5.969600 7.105307 41 1 0 1.961104 8.671648 2.422045 42 1 0 0.462833 10.805710 -0.986428 43 1 0 -1.565316 11.471700 0.356965 44 1 0 -0.941794 11.087786 4.836457 45 1 0 -0.251486 10.115238 6.146727 46 1 0 -0.490344 6.497009 3.635665 47 1 0 -2.265411 6.519779 3.637635 48 1 0 -1.371615 7.427553 2.407633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638881 4.246577 4.795845 0.000000 5 N 5.447151 3.883777 5.610025 2.852693 0.000000 6 N 5.939283 5.185769 6.194622 3.086517 1.350509 7 N 7.633129 5.325281 5.678066 4.516456 2.192197 8 N 2.556047 5.270917 7.405866 2.760246 4.385323 9 N 9.349189 12.699406 13.140764 9.010801 10.179491 10 C 7.219421 5.844015 6.182423 4.074446 2.083232 11 C 6.595980 4.017813 5.281641 3.827854 1.345665 12 C 4.088687 3.015326 5.833803 2.422630 1.446345 13 C 4.036800 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008597 5.879161 2.439854 3.848551 15 C 3.715531 3.808566 5.597440 2.963712 5.059359 16 C 1.737195 4.233894 7.161981 2.932579 4.268815 17 C 1.714619 6.346599 9.525983 4.976861 5.927832 18 C 2.543212 6.359076 8.775228 4.071883 5.348032 19 C 8.188816 11.582908 12.241453 7.976195 9.179799 20 C 3.982842 7.642768 9.471577 4.748526 6.060821 21 C 4.699232 8.734575 10.828695 6.071172 7.054571 22 C 6.073791 9.959852 11.624010 6.958088 7.965357 23 C 6.764639 10.225722 11.203592 6.762864 8.012629 24 C 6.297181 9.316322 9.898072 5.606447 7.152830 25 C 4.981851 7.997016 8.961792 4.468592 6.129272 26 C 5.268035 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683524 29 C 7.844186 3.617350 2.352990 4.949820 5.155656 30 C 6.931967 2.343692 3.610253 4.800010 4.714667 31 C 5.611591 1.354404 4.068872 3.688157 3.682271 32 H 8.007332 6.918981 6.822173 4.796763 3.125431 33 H 6.776539 3.411446 5.104312 4.321759 2.136015 34 H 4.098934 4.781197 5.739751 0.978006 3.250549 35 H 2.845900 2.293056 6.231636 3.357381 4.114006 36 H 2.448586 7.257541 10.605828 6.040632 6.851344 37 H 4.423417 8.746468 11.360305 6.573810 7.304361 38 H 6.770046 10.822205 12.672816 7.979110 8.813125 39 H 7.122442 9.755006 9.734854 5.794646 7.480952 40 H 4.926430 7.376992 7.951941 3.621706 5.633322 41 H 6.560960 4.513716 2.589530 2.251254 3.783077 42 H 8.877646 4.504696 2.597853 5.994216 6.125093 43 H 7.374416 2.555528 4.510091 5.769582 5.443743 44 H 4.150513 2.316472 6.159687 3.361969 2.072170 45 H 3.497453 3.846189 6.772742 2.721006 2.044632 46 H 4.208451 4.651657 5.471230 2.630916 5.190210 47 H 3.463492 4.388793 6.572844 3.945900 5.962666 48 H 4.611365 3.467374 4.882062 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446441 0.000000 9 N 9.195215 11.291055 7.632473 0.000000 10 C 1.321805 1.358184 5.750357 9.976978 0.000000 11 C 2.203530 1.322417 5.676945 11.357511 2.087278 12 C 2.435019 3.603345 3.376482 10.049098 3.473956 13 C 3.297848 4.422838 2.970393 10.011491 4.295836 14 C 4.612206 5.903747 2.477550 10.051255 5.733745 15 C 5.743682 6.945892 3.172145 10.364898 6.792779 16 C 4.718316 6.437762 1.305080 8.894082 5.991812 17 C 6.039411 8.044840 2.306741 7.760519 7.355075 18 C 5.253640 7.379258 1.378673 6.862442 6.561254 19 C 8.261975 10.414786 6.486625 1.163221 9.128222 20 C 5.644375 7.883934 2.462906 5.393102 6.870762 21 C 6.556414 8.807983 3.732665 4.832395 7.737528 22 C 7.281659 9.533450 4.877860 3.510317 8.356350 23 C 7.207984 9.424036 5.089848 2.592210 8.192307 24 C 6.386244 8.563596 4.252125 3.510804 7.374370 25 C 5.553167 7.756022 2.871230 4.833460 6.673600 26 C 4.022947 4.382453 4.426896 11.345027 4.658965 27 C 4.396850 4.502874 5.181690 11.508517 4.787251 28 C 5.482412 5.080285 6.531170 12.821388 5.634381 29 C 6.175034 5.529956 7.207921 13.914759 6.305148 30 C 5.915511 5.427863 6.690447 13.789895 6.207717 31 C 4.908442 4.873113 5.365948 12.571724 5.433837 32 H 2.101074 2.151185 6.371517 9.685084 1.081949 33 H 3.232397 2.149346 6.170080 12.300230 3.147146 34 H 3.262999 5.058662 1.906682 8.163001 4.411181 35 H 5.086795 6.131016 3.322074 10.947748 6.144431 36 H 6.909613 8.932965 3.350806 7.717453 8.208690 37 H 6.923259 9.125766 4.073568 5.635903 8.126749 38 H 8.111483 10.342243 5.835939 3.493278 9.153641 39 H 6.646548 8.714899 4.891958 3.494492 7.516679 40 H 5.143569 7.243576 2.525534 5.647320 6.242391 41 H 4.188425 4.577609 4.923456 10.698694 4.595738 42 H 7.122880 6.256773 8.280926 14.915694 7.130756 43 H 6.712476 6.093366 7.452642 14.704490 6.974861 44 H 3.262902 3.954967 4.085792 10.978693 4.118101 45 H 2.525564 4.187328 2.767148 9.223516 3.752845 46 H 5.648033 6.985951 2.990062 9.638141 6.684029 47 H 6.642927 7.932708 3.470415 10.546503 7.753033 48 H 6.086540 6.954893 4.179174 11.326851 6.993616 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393189 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454649 2.969532 2.522562 1.504346 2.481245 17 C 7.214624 4.789577 4.817665 3.915578 4.672503 18 C 6.681403 4.387824 4.270032 3.670743 4.346643 19 C 10.395032 8.971965 8.927804 8.919858 9.263324 20 C 7.400800 5.369047 5.282674 4.933504 5.478241 21 C 8.387354 6.411933 6.528218 6.146271 6.769013 22 C 9.269596 7.492030 7.594783 7.344565 7.885155 23 C 9.276124 7.683375 7.628823 7.543308 7.934230 24 C 8.393945 6.839690 6.597734 6.598999 6.872921 25 C 7.415385 5.641220 5.342544 5.237035 5.562485 26 C 3.319381 2.518484 1.525002 2.538029 2.997901 27 C 3.752889 3.588085 2.534632 3.622768 3.664270 28 C 4.416888 4.729875 3.809715 4.770088 4.655183 29 C 4.715341 5.090188 4.354571 5.125929 5.093298 30 C 4.371714 4.400237 3.851725 4.424439 4.633990 31 C 3.675739 3.114046 2.564712 3.127951 3.614829 32 H 3.132262 4.460887 5.220193 6.637872 7.643572 33 H 1.081054 2.858610 3.601932 4.874271 5.925672 34 H 4.415389 2.666160 1.923663 2.470061 3.065414 35 H 4.905732 2.736072 2.168891 1.093359 2.154217 36 H 8.131708 5.747483 5.876955 4.951734 5.671629 37 H 8.626098 6.565016 6.820614 6.312877 7.046722 38 H 10.104637 8.352776 8.556329 8.275261 8.863510 39 H 8.646947 7.296842 6.938848 7.074682 7.214798 40 H 6.870099 5.155214 4.626946 4.613646 4.791250 41 H 4.048358 3.828854 2.726278 3.862662 3.817578 42 H 5.548020 6.138495 5.438463 6.176491 6.056583 43 H 5.012787 5.081097 4.701141 5.099710 5.346361 44 H 2.716857 1.091089 2.189667 2.811062 4.223246 45 H 3.299422 1.091275 2.177361 2.733010 4.179109 46 H 6.091914 4.227435 2.788686 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092975 48 H 5.883054 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452393 2.425339 25 C 4.161962 3.764130 2.486920 3.718335 1.402660 26 C 3.865289 6.247888 5.756035 10.290128 6.762855 27 C 4.871987 7.236015 6.550082 10.519083 7.365225 28 C 6.126773 8.529385 7.903097 11.853124 8.744971 29 C 6.579275 8.992575 8.553283 12.906814 9.546381 30 C 5.875479 8.224541 7.967913 12.730617 9.097342 31 C 4.534388 6.862919 6.616152 11.491489 7.769959 32 H 6.778150 7.957509 7.075132 8.929968 7.175047 33 H 5.731466 7.623092 7.225667 11.307630 8.093146 34 H 2.422940 4.172673 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333195 9.802785 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828999 2.741407 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648070 2.675522 3.408054 39 H 6.187486 5.883555 4.634031 2.675960 3.408626 40 H 3.784551 4.035314 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268946 9.752243 6.897214 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671977 13.627040 9.876252 44 H 3.379669 5.139481 5.008739 9.885177 6.130638 45 H 2.556774 3.927366 3.540335 8.132693 4.485851 46 H 2.766980 4.796044 4.187495 8.573704 5.083852 47 H 2.690401 4.482073 4.395357 9.435926 5.582070 48 H 3.436364 5.706832 5.403153 10.241443 6.526126 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036273 9.077181 9.030881 7.922150 6.712036 27 C 8.697877 9.605012 9.358670 8.136339 7.052393 28 C 10.081124 10.988217 10.717047 9.472521 8.413220 29 C 10.846597 11.853370 11.708250 10.518020 9.377281 30 C 10.332284 11.439224 11.457124 10.361447 9.131458 31 C 8.978963 10.109917 10.189649 9.146665 7.884829 32 H 7.950991 8.403060 8.135521 7.371939 6.861282 33 H 9.105921 10.073226 10.138296 9.240103 8.181425 34 H 5.102814 5.998496 5.846030 4.729609 3.535343 35 H 6.804430 8.074365 8.403164 7.546260 6.171283 36 H 2.932179 4.252797 5.275720 5.289047 4.292004 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146994 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247267 9.039771 8.662337 7.388240 6.405623 42 H 11.923653 12.919318 12.745114 11.534172 10.415435 43 H 11.065166 12.224304 12.324942 11.274806 10.012098 44 H 7.095131 8.253869 8.567172 7.791016 6.554649 45 H 5.426203 6.526785 6.825644 6.107257 4.917469 46 H 6.440601 7.428206 7.307453 6.150567 4.919986 47 H 6.779503 7.936324 8.091865 7.127203 5.814828 48 H 7.831908 8.934948 8.934949 7.822160 6.539947 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626975 5.615433 6.434923 7.196464 7.206195 33 H 3.175258 3.709739 4.123636 4.110895 3.623967 34 H 3.195827 3.611671 4.996596 5.879345 5.635647 35 H 2.766337 4.044085 5.002188 5.059988 4.106897 36 H 7.302170 8.312333 9.600643 10.033417 9.220823 37 H 8.340655 9.143690 10.514323 11.166384 10.527578 38 H 10.055510 10.629013 12.014590 12.850484 12.390228 39 H 8.144250 8.173396 9.454839 10.592505 10.577941 40 H 5.893148 6.116840 7.454655 8.467385 8.313485 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997352 4.938182 4.996110 4.060388 45 H 3.463058 4.490892 5.717373 6.142635 5.438186 46 H 3.324183 3.653385 4.731830 5.436314 5.219642 47 H 4.007286 4.726376 5.636929 5.956816 5.402239 48 H 2.666388 3.192215 3.926271 4.231993 3.842705 31 32 33 34 35 31 C 0.000000 32 H 6.470708 0.000000 33 H 3.117099 4.163235 0.000000 34 H 4.434914 5.042230 4.992252 0.000000 35 H 2.835495 7.123683 4.774901 3.474304 0.000000 36 H 7.861102 8.762334 8.544089 5.215457 5.207899 37 H 9.150515 8.406373 9.278446 5.631163 6.818195 38 H 11.044678 9.158213 10.911201 7.021981 8.942646 39 H 9.440842 7.425808 9.519140 5.018942 8.084037 40 H 7.126609 6.496740 7.598573 2.751812 5.630513 41 H 3.369662 5.280065 4.272423 3.172681 4.523887 42 H 3.390750 7.977523 4.877970 6.933499 6.066762 43 H 2.136516 7.994225 4.119918 6.556854 4.579254 44 H 2.813415 5.156330 2.673265 3.645020 2.556163 45 H 4.109555 4.603394 3.784966 2.558646 3.023074 46 H 4.246820 7.427320 6.271324 2.645508 3.063039 47 H 4.425964 8.601981 6.839899 3.873590 2.512080 48 H 3.062080 7.887297 5.749825 3.741401 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312167 0.000000 38 H 4.712161 2.456458 0.000000 39 H 6.302980 4.960223 4.307014 0.000000 40 H 4.764233 4.301340 4.959151 2.472218 0.000000 41 H 8.207644 8.803793 10.085497 7.323695 5.425312 42 H 11.096165 12.249429 13.921817 11.567035 9.485192 43 H 9.734939 11.177514 13.144227 11.543303 9.235517 44 H 6.030361 7.107111 9.061133 8.306152 6.113421 45 H 4.832724 5.528866 7.345058 6.678440 4.606708 46 H 5.806961 6.876199 8.453105 6.377275 4.041479 47 H 5.372184 6.964986 8.865003 7.545889 5.158546 48 H 6.702982 8.111890 9.923968 8.087151 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482624 5.996543 4.538945 0.000000 45 H 4.566482 7.202007 6.089949 1.771774 0.000000 46 H 3.494500 6.390399 6.054171 4.766648 4.410676 47 H 4.896083 6.869824 5.981174 4.904673 4.824806 48 H 3.557386 5.128040 4.538489 4.413756 4.739110 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608291761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000004 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000000725 0.000000391 2 9 0.000000317 0.000001131 0.000000673 3 9 -0.000000486 0.000000300 -0.000000125 4 8 -0.000000169 -0.000000028 -0.000000110 5 7 0.000000690 -0.000000195 0.000000372 6 7 0.000000773 -0.000000620 0.000000179 7 7 0.000001077 -0.000000540 0.000000374 8 7 -0.000000086 0.000000031 -0.000000067 9 7 -0.000000351 -0.000002109 -0.000001115 10 6 0.000000988 -0.000000784 0.000000164 11 6 0.000000934 -0.000000118 0.000000459 12 6 0.000000535 0.000000240 0.000000318 13 6 0.000000068 0.000000286 0.000000216 14 6 -0.000000198 0.000000623 0.000000179 15 6 -0.000000695 0.000000855 0.000000008 16 6 -0.000000300 0.000000520 0.000000122 17 6 -0.000000026 0.000000319 0.000000050 18 6 -0.000000165 -0.000000031 -0.000000043 19 6 -0.000000553 -0.000001611 -0.000001164 20 6 -0.000000187 -0.000000453 -0.000000377 21 6 -0.000000016 -0.000000663 -0.000000266 22 6 -0.000000004 -0.000001084 -0.000000521 23 6 -0.000000227 -0.000001343 -0.000000688 24 6 -0.000000466 -0.000001156 -0.000000688 25 6 -0.000000376 -0.000000744 -0.000000553 26 6 -0.000000013 0.000000530 0.000000218 27 6 -0.000000205 0.000000301 0.000000001 28 6 -0.000000309 0.000000556 0.000000013 29 6 -0.000000117 0.000000879 0.000000355 30 6 0.000000075 0.000001096 0.000000561 31 6 0.000000071 0.000000956 0.000000399 32 1 0.000001068 -0.000001192 0.000000069 33 1 0.000000951 0.000000185 0.000000646 34 1 -0.000000156 -0.000000157 -0.000000176 35 1 -0.000000028 0.000000965 0.000000422 36 1 0.000000022 0.000000315 0.000000149 37 1 0.000000141 -0.000000450 -0.000000110 38 1 0.000000031 -0.000001166 -0.000000529 39 1 -0.000000644 -0.000001328 -0.000000966 40 1 -0.000000520 -0.000000609 -0.000000577 41 1 -0.000000367 0.000000014 -0.000000170 42 1 -0.000000178 0.000001029 0.000000367 43 1 0.000000197 0.000001400 0.000000741 44 1 0.000000652 0.000000446 0.000000640 45 1 0.000000559 0.000000080 0.000000345 46 1 -0.000000811 0.000000541 -0.000000221 47 1 -0.000000814 0.000001055 0.000000002 48 1 -0.000000718 0.000001002 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000616 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 0.000000034 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= -3.05D-11 DEPred=-3.66D-12 R= 8.33D+00 Trust test= 8.33D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.02835348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 -0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 -0.00000 0.00000 -0.00000 -0.00000 2.55945 R4 2.54145 -0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 -0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 -0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 -0.00000 0.00000 -0.00000 -0.00000 2.65111 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 0.00000 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0.01328 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D106 3.12954 -0.00000 0.00000 -0.00000 -0.00000 3.12954 D107 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D111 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D112 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D122 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.798886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979594 6.699422 2 9 0 -1.992924 10.817322 2.790005 3 9 0 2.391714 9.344658 -0.041145 4 8 0 1.083762 8.428159 4.480958 5 7 0 1.110820 11.214832 5.090536 6 7 0 2.125991 10.941465 5.938224 7 7 0 2.680513 12.652102 4.565136 8 7 0 -0.489389 7.380086 6.492350 9 7 0 3.766343 4.199575 11.972106 10 6 0 3.039776 11.828146 5.583316 11 6 0 1.458930 12.232371 4.281680 12 6 0 -0.109649 10.439072 5.114310 13 6 0 -0.053141 9.196322 4.182762 14 6 0 -1.352564 8.344647 4.379814 15 6 0 -1.369937 7.119552 3.456021 16 6 0 -1.475391 7.895771 5.810366 17 6 0 -2.183662 7.277674 8.054401 18 6 0 -0.864067 7.030345 7.772208 19 6 0 2.981162 4.681619 11.262031 20 6 0 0.123592 6.433524 8.681911 21 6 0 -0.110615 6.362686 10.063655 22 6 0 0.820001 5.786797 10.912809 23 6 0 2.016299 5.273478 10.389821 24 6 0 2.265875 5.345490 9.012171 25 6 0 1.325434 5.920787 8.171879 26 6 0 0.072054 9.645870 2.730914 27 6 0 1.188580 9.284520 1.974888 28 6 0 1.303362 9.709068 0.659849 29 6 0 0.339648 10.492826 0.044274 30 6 0 -0.778888 10.860411 0.785721 31 6 0 -0.891558 10.436091 2.100029 32 1 0 3.997577 11.885198 6.083293 33 1 0 0.800405 12.633047 3.523735 34 1 0 0.898003 7.980126 5.330225 35 1 0 -2.210838 8.979669 4.144134 36 1 0 -2.733857 7.070053 8.960982 37 1 0 -1.020708 6.776029 10.485693 38 1 0 0.630802 5.739483 11.979771 39 1 0 3.190808 4.948464 8.607675 40 1 0 1.513916 5.969643 7.105315 41 1 0 1.961095 8.671637 2.422040 42 1 0 0.462830 10.805717 -0.986425 43 1 0 -1.565311 11.471716 0.356974 44 1 0 -0.941787 11.087783 4.836468 45 1 0 -0.251474 10.115229 6.146731 46 1 0 -0.490355 6.497010 3.635659 47 1 0 -2.265421 6.519786 3.637632 48 1 0 -1.371625 7.427560 2.407630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927691 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638885 4.246577 4.795844 0.000000 5 N 5.447164 3.883772 5.610026 2.852694 0.000000 6 N 5.939301 5.185765 6.194615 3.086514 1.350509 7 N 7.633144 5.325272 5.678064 4.516458 2.192197 8 N 2.556047 5.270917 7.405865 2.760246 4.385319 9 N 9.349189 12.699398 13.140764 9.010797 10.179471 10 C 7.219439 5.844007 6.182415 4.074444 2.083232 11 C 6.595991 4.017805 5.281646 3.827857 1.345665 12 C 4.088699 3.015326 5.833804 2.422630 1.446345 13 C 4.036805 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008600 5.879159 2.439854 3.848551 15 C 3.715524 3.808569 5.597435 2.963712 5.059359 16 C 1.737195 4.233896 7.161980 2.932581 4.268818 17 C 1.714619 6.346602 9.525983 4.976864 5.927843 18 C 2.543212 6.359076 8.775228 4.071885 5.348034 19 C 8.188817 11.582901 12.241452 7.976192 9.179781 20 C 3.982842 7.642766 9.471577 4.748526 6.060816 21 C 4.699231 8.734578 10.828702 6.071180 7.054582 22 C 6.073791 9.959853 11.624016 6.958093 7.965362 23 C 6.764639 10.225716 11.203593 6.762862 8.012614 24 C 6.297183 9.316312 9.898066 5.606437 7.152800 25 C 4.981853 7.997007 8.961786 4.468581 6.129245 26 C 5.268038 2.374853 3.627100 2.359879 3.018028 27 C 6.424980 3.624343 2.348518 2.650420 3.665981 28 C 7.595436 4.078148 1.344878 4.036066 4.683523 29 C 7.844188 3.617350 2.352990 4.949820 5.155653 30 C 6.931970 2.343692 3.610253 4.800009 4.714663 31 C 5.611596 1.354404 4.068872 3.688158 3.682267 32 H 8.007352 6.918974 6.822160 4.796760 3.125431 33 H 6.776547 3.411437 5.104324 4.321765 2.136015 34 H 4.098938 4.781198 5.739750 0.978006 3.250548 35 H 2.845901 2.293059 6.231634 3.357381 4.114006 36 H 2.448586 7.257545 10.605828 6.040636 6.851356 37 H 4.423415 8.746478 11.360316 6.573825 7.304389 38 H 6.770045 10.822208 12.672826 7.979119 8.813138 39 H 7.122443 9.754992 9.734843 5.794628 7.480908 40 H 4.926433 7.376979 7.951927 3.621683 5.633279 41 H 6.560960 4.513716 2.589530 2.251253 3.783079 42 H 8.877647 4.504696 2.597853 5.994215 6.125090 43 H 7.374420 2.555528 4.510091 5.769582 5.443738 44 H 4.150520 2.316474 6.159693 3.361969 2.072170 45 H 3.497471 3.846192 6.772741 2.721004 2.044632 46 H 4.208444 4.651659 5.471225 2.630915 5.190209 47 H 3.463481 4.388797 6.572839 3.945899 5.962667 48 H 4.611359 3.467378 4.882057 3.365830 5.263454 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453166 6.446440 0.000000 9 N 9.195192 11.291034 7.632473 0.000000 10 C 1.321805 1.358184 5.750356 9.976955 0.000000 11 C 2.203530 1.322417 5.676942 11.357491 2.087278 12 C 2.435019 3.603345 3.376476 10.049080 3.473956 13 C 3.297846 4.422837 2.970390 10.011484 4.295834 14 C 4.612206 5.903746 2.477551 10.051256 5.733745 15 C 5.743680 6.945890 3.172149 10.364909 6.792777 16 C 4.718321 6.437765 1.305080 8.894082 5.991817 17 C 6.039427 8.044852 2.306741 7.760519 7.355091 18 C 5.253647 7.379262 1.378673 6.862442 6.561260 19 C 8.261955 10.414768 6.486625 1.163221 9.128203 20 C 5.644373 7.883933 2.462906 5.393102 6.870762 21 C 6.556432 8.808000 3.732666 4.832395 7.737549 22 C 7.281669 9.533460 4.877861 3.510316 8.356362 23 C 7.207969 9.424024 5.089848 2.592209 8.192293 24 C 6.386208 8.563564 4.252125 3.510803 7.374334 25 C 5.553135 7.755994 2.871229 4.833460 6.673569 26 C 4.022942 4.382449 4.426894 11.345023 4.658959 27 C 4.396844 4.502872 5.181690 11.508514 4.787245 28 C 5.482405 5.080281 6.531170 12.821387 5.634372 29 C 6.175026 5.529947 7.207921 13.914755 6.305137 30 C 5.915503 5.427853 6.690447 13.789890 6.207706 31 C 4.908436 4.873105 5.365947 12.571718 5.433829 32 H 2.101074 2.151185 6.371517 9.685060 1.081949 33 H 3.232397 2.149346 6.170076 12.300212 3.147145 34 H 3.262996 5.058663 1.906682 8.162997 4.411180 35 H 5.086796 6.131013 3.322073 10.947746 6.144430 36 H 6.909632 8.932980 3.350806 7.717455 8.208710 37 H 6.923297 9.125802 4.073571 5.635902 8.126790 38 H 8.111504 10.342264 5.835940 3.493278 9.153666 39 H 6.646493 8.714848 4.891956 3.494492 7.516621 40 H 5.143516 7.243530 2.525531 5.647320 6.242339 41 H 4.188420 4.577612 4.923454 10.698693 4.595734 42 H 7.122871 6.256763 8.280926 14.915691 7.130744 43 H 6.712468 6.093354 7.452642 14.704485 6.974849 44 H 3.262903 3.954968 4.085783 10.978671 4.118102 45 H 2.525565 4.187328 2.767140 9.223493 3.752846 46 H 5.648031 6.985949 2.990068 9.638156 6.684026 47 H 6.642926 7.932707 3.470421 10.546517 7.753032 48 H 6.086537 6.954890 4.179178 11.326862 6.993611 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393189 1.554156 0.000000 14 C 4.798804 2.543804 1.566103 0.000000 15 C 5.901281 3.918860 2.564192 1.534455 0.000000 16 C 5.454651 2.969533 2.522562 1.504346 2.481245 17 C 7.214632 4.789583 4.817667 3.915578 4.672499 18 C 6.681405 4.387822 4.270032 3.670743 4.346645 19 C 10.395015 8.971948 8.927798 8.919858 9.263334 20 C 7.400796 5.369040 5.282672 4.933505 5.478246 21 C 8.387366 6.411937 6.528223 6.146272 6.769015 22 C 9.269601 7.492029 7.594785 7.344567 7.885159 23 C 9.276111 7.683360 7.628818 7.543309 7.934239 24 C 8.393916 6.839665 6.597722 6.598999 6.872934 25 C 7.415360 5.641196 5.342532 5.237035 5.562497 26 C 3.319380 2.518484 1.525002 2.538028 2.997900 27 C 3.752893 3.588086 2.534632 3.622767 3.664267 28 C 4.416890 4.729876 3.809715 4.770086 4.655181 29 C 4.715339 5.090189 4.354571 5.125929 5.093297 30 C 4.371708 4.400237 3.851725 4.424440 4.633991 31 C 3.675733 3.114046 2.564712 3.127952 3.614830 32 H 3.132262 4.460887 5.220190 6.637872 7.643569 33 H 1.081054 2.858610 3.601935 4.874271 5.925673 34 H 4.415390 2.666158 1.923663 2.470062 3.065416 35 H 4.905730 2.736073 2.168891 1.093359 2.154218 36 H 8.131719 5.747490 5.876958 4.951734 5.671624 37 H 8.626126 6.565034 6.820626 6.312880 7.046719 38 H 10.104652 8.352781 8.556334 8.275263 8.863512 39 H 8.646903 7.296807 6.938830 7.074680 7.214815 40 H 6.870058 5.155178 4.626926 4.613644 4.791267 41 H 4.048365 3.828855 2.726278 3.862660 3.817573 42 H 5.548017 6.138496 5.438463 6.176491 6.056582 43 H 5.012778 5.081098 4.701141 5.099711 5.346363 44 H 2.716857 1.091089 2.189668 2.811061 4.223246 45 H 3.299422 1.091275 2.177360 2.733012 4.179110 46 H 6.091914 4.227434 2.788685 2.170468 1.092470 47 H 6.849760 4.710492 3.514996 2.171235 1.092975 48 H 5.883053 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371909 0.000000 19 C 7.740303 6.610884 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722651 3.028502 2.502837 3.717684 1.403242 22 C 5.979257 4.406267 3.774370 2.452344 2.424901 23 C 6.327696 5.206789 4.270245 1.428988 2.800893 24 C 5.545500 4.944597 3.764676 2.452392 2.425339 25 C 4.161962 3.764132 2.486920 3.718334 1.402660 26 C 3.865289 6.247890 5.756035 10.290124 6.762854 27 C 4.871987 7.236016 6.550082 10.519081 7.365225 28 C 6.126773 8.529386 7.903098 11.853123 8.744971 29 C 6.579276 8.992576 8.553283 12.906811 9.546380 30 C 5.875480 8.224543 7.967914 12.730613 9.097341 31 C 4.534390 6.862921 6.616153 11.491483 7.769958 32 H 6.778156 7.957528 7.075141 8.929948 7.175049 33 H 5.731467 7.623097 7.225666 11.307614 8.093141 34 H 2.422943 4.172677 3.157571 7.099720 3.771669 35 H 2.119445 4.264706 4.333194 9.802783 5.702968 36 H 3.491694 1.080606 2.216049 6.607638 2.940759 37 H 4.829001 2.741403 2.729875 4.583035 2.163414 38 H 6.866381 5.069099 4.648069 2.675522 3.408054 39 H 6.187485 5.883558 4.634032 2.675960 3.408626 40 H 3.784551 4.035318 2.687869 4.592396 2.152636 41 H 4.887961 7.130613 6.268946 9.752242 6.897214 42 H 7.643354 10.059202 9.629524 13.923765 10.616396 43 H 6.521882 8.787647 8.671978 13.627035 9.876252 44 H 3.379667 5.139482 5.008733 9.885156 6.130627 45 H 2.556777 3.927375 3.540333 8.132672 4.485841 46 H 2.766980 4.796041 4.187498 8.573717 5.083859 47 H 2.690400 4.482068 4.395359 9.435939 5.582076 48 H 3.436364 5.706829 5.403155 10.241453 6.526131 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036278 9.077184 9.030878 7.922141 6.712027 27 C 8.697883 9.605016 9.358668 8.136331 7.052385 28 C 10.081130 10.988222 10.717047 9.472515 8.413213 29 C 10.846602 11.853374 11.708248 10.518013 9.377274 30 C 10.332288 11.439226 11.457121 10.361439 9.131450 31 C 8.978967 10.109919 10.189645 9.146656 7.884820 32 H 7.951017 8.403077 8.135508 7.371899 6.861249 33 H 9.105929 10.073228 10.138283 9.240077 8.181401 34 H 5.102821 5.998501 5.846028 4.729599 3.535332 35 H 6.804430 8.074365 8.403163 7.546258 6.171281 36 H 2.932176 4.252796 5.275722 5.289051 4.292008 37 H 1.085006 2.132889 3.389729 3.875479 3.404343 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875473 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247274 9.039776 8.662336 7.388232 6.405614 42 H 11.923659 12.919322 12.745113 11.534166 10.415429 43 H 11.065170 12.224306 12.324938 11.274798 10.012091 44 H 7.095130 8.253863 8.567154 7.790990 6.554624 45 H 5.426207 6.526782 6.825625 6.107226 4.917439 46 H 6.440604 7.428213 7.307466 6.150585 4.920002 47 H 6.779502 7.936327 8.091877 7.127222 5.814846 48 H 7.831911 8.934953 8.934958 7.822173 6.539958 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380914 2.724033 2.396917 1.385693 32 H 5.626967 5.615423 6.434910 7.196450 7.206182 33 H 3.175261 3.709749 4.123646 4.110898 3.623964 34 H 3.195828 3.611671 4.996596 5.879345 5.635647 35 H 2.766336 4.044083 5.002187 5.059987 4.106898 36 H 7.302172 8.312333 9.600643 10.033418 9.220825 37 H 8.340667 9.143702 10.514335 11.166395 10.527588 38 H 10.055517 10.629021 12.014598 12.850491 12.390233 39 H 8.144236 8.173382 9.454827 10.592493 10.577928 40 H 5.893132 6.116824 7.454641 8.467372 8.313473 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407364 2.149267 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745969 3.997357 4.938188 4.996116 4.060392 45 H 3.463059 4.490892 5.717373 6.142636 5.438188 46 H 3.324182 3.653381 4.731827 5.436312 5.219642 47 H 4.007285 4.726373 5.636926 5.956816 5.402241 48 H 2.666388 3.192212 3.926268 4.231992 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470698 0.000000 33 H 3.117096 4.163235 0.000000 34 H 4.434914 5.042227 4.992254 0.000000 35 H 2.835495 7.123683 4.774897 3.474305 0.000000 36 H 7.861104 8.762358 8.544095 5.215461 5.207899 37 H 9.150525 8.406421 9.278468 5.631177 6.818197 38 H 11.044683 9.158244 10.911211 7.021989 8.942647 39 H 9.440828 7.425744 9.519102 5.018925 8.084034 40 H 7.126595 6.496683 7.598537 2.751788 5.630511 41 H 3.369662 5.280057 4.272435 3.172680 4.523884 42 H 3.390750 7.977507 4.877974 6.933499 6.066761 43 H 2.136516 7.994211 4.119912 6.556855 4.579256 44 H 2.813419 5.156332 2.673264 3.645018 2.556161 45 H 4.109557 4.603395 3.784965 2.558641 3.023078 46 H 4.246820 7.427315 6.271326 2.645510 3.063039 47 H 4.425966 8.601979 6.839899 3.873592 2.512081 48 H 3.062082 7.887291 5.749825 3.741404 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312158 0.000000 38 H 4.712158 2.456457 0.000000 39 H 6.302985 4.960223 4.307014 0.000000 40 H 4.764239 4.301341 4.959151 2.472217 0.000000 41 H 8.207644 8.803805 10.085506 7.323681 5.425294 42 H 11.096166 12.249439 13.921824 11.567024 9.485181 43 H 9.734942 11.177523 13.144231 11.543291 9.235505 44 H 6.030363 7.107122 9.061132 8.306117 6.113387 45 H 4.832735 5.528885 7.345061 6.678399 4.606666 46 H 5.806957 6.876198 8.453109 6.377296 4.041502 47 H 5.372177 6.964978 8.865002 7.545914 5.158573 48 H 6.702978 8.111889 9.923971 8.087167 5.702641 41 42 43 44 45 41 H 0.000000 42 H 4.291472 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482628 5.996549 4.538949 0.000000 45 H 4.566481 7.202008 6.089951 1.771773 0.000000 46 H 3.494493 6.390397 6.054172 4.766647 4.410675 47 H 4.896077 6.869823 5.981178 4.904673 4.824808 48 H 3.557381 5.128039 4.538491 4.413756 4.739112 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293250 0.0722058 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1610728217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= -0.000001 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2634 2518. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 0.000000782 0.000000278 2 9 0.000000329 0.000001105 0.000000699 3 9 -0.000000469 0.000000322 -0.000000152 4 8 -0.000000153 -0.000000094 -0.000000125 5 7 0.000000750 -0.000000100 0.000000291 6 7 0.000000791 -0.000000596 0.000000172 7 7 0.000001082 -0.000000518 0.000000366 8 7 -0.000000330 0.000000130 -0.000000116 9 7 -0.000000455 -0.000002055 -0.000001209 10 6 0.000000968 -0.000000846 0.000000220 11 6 0.000000932 -0.000000148 0.000000487 12 6 0.000000460 0.000000104 0.000000417 13 6 0.000000004 0.000000408 0.000000089 14 6 -0.000000189 0.000000701 0.000000215 15 6 -0.000000639 0.000000794 -0.000000026 16 6 0.000000032 0.000000434 0.000000134 17 6 -0.000000020 0.000000292 0.000000197 18 6 -0.000000100 -0.000000055 -0.000000115 19 6 -0.000000191 -0.000001835 -0.000000831 20 6 -0.000000185 -0.000000491 -0.000000261 21 6 -0.000000025 -0.000000612 -0.000000319 22 6 -0.000000146 -0.000001007 -0.000000516 23 6 -0.000000380 -0.000001268 -0.000000806 24 6 -0.000000461 -0.000001143 -0.000000876 25 6 -0.000000412 -0.000000742 -0.000000561 26 6 -0.000000041 0.000000522 0.000000214 27 6 -0.000000290 0.000000366 0.000000044 28 6 -0.000000263 0.000000462 0.000000143 29 6 -0.000000151 0.000000912 0.000000282 30 6 0.000000058 0.000001106 0.000000503 31 6 0.000000183 0.000000852 0.000000590 32 1 0.000001054 -0.000001148 0.000000084 33 1 0.000000938 0.000000185 0.000000605 34 1 -0.000000196 -0.000000124 -0.000000144 35 1 -0.000000048 0.000000954 0.000000397 36 1 0.000000046 0.000000305 0.000000185 37 1 0.000000150 -0.000000425 -0.000000115 38 1 0.000000054 -0.000001168 -0.000000484 39 1 -0.000000617 -0.000001375 -0.000000966 40 1 -0.000000539 -0.000000623 -0.000000581 41 1 -0.000000349 0.000000048 -0.000000213 42 1 -0.000000181 0.000001036 0.000000351 43 1 0.000000178 0.000001404 0.000000731 44 1 0.000000700 0.000000499 0.000000547 45 1 0.000000549 0.000000036 0.000000342 46 1 -0.000000858 0.000000549 -0.000000238 47 1 -0.000000832 0.000001061 0.000000013 48 1 -0.000000721 0.000001002 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000616 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 0.000000033 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= -4.55D-12 DEPred=-5.80D-12 R= 7.84D-01 Trust test= 7.84D-01 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.61743522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 0.00000 0.00000 3.28282 R2 3.24016 0.00000 0.00000 0.00000 0.00000 3.24016 R3 2.55945 -0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 0.00000 0.00000 0.00000 0.00000 2.54145 R5 2.65340 -0.00000 0.00000 0.00000 0.00000 2.65340 R6 1.84816 0.00000 0.00000 0.00000 0.00000 1.84816 R7 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R8 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R9 2.73320 0.00000 0.00000 0.00000 0.00000 2.73320 R10 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R13 2.46624 -0.00000 0.00000 -0.00000 -0.00000 2.46624 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 -0.00000 0.00000 -0.00000 -0.00000 2.19817 R16 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93693 -0.00000 0.00000 -0.00000 -0.00000 2.93693 R19 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R21 2.95951 -0.00000 0.00000 0.00000 0.00000 2.95951 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84280 -0.00000 0.00000 -0.00000 -0.00000 2.84280 R25 2.06615 0.00000 0.00000 -0.00000 -0.00000 2.06615 R26 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R32 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R33 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R34 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56435 0.00000 0.00000 0.00000 0.00000 1.56435 A2 1.85589 -0.00000 0.00000 0.00000 0.00000 1.85589 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A5 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A6 1.78784 -0.00000 0.00000 -0.00000 -0.00000 1.78784 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96062 0.00000 0.00000 0.00000 0.00000 1.96062 A9 2.01017 -0.00000 0.00000 0.00000 0.00000 2.01017 A10 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96964 0.00000 0.00000 0.00000 0.00000 1.96964 A16 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A17 1.85916 -0.00000 0.00000 0.00000 0.00000 1.85916 A18 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91730 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87233 0.00000 0.00000 0.00000 0.00000 1.87233 A24 1.90633 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A25 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91549 A26 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A27 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A28 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91065 -0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A32 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A33 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A34 1.92555 -0.00000 0.00000 -0.00000 -0.00000 1.92555 A35 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A36 1.89613 -0.00000 0.00000 -0.00000 -0.00000 1.89613 A37 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A38 1.88898 0.00000 0.00000 -0.00000 -0.00000 1.88898 A39 1.98196 -0.00000 0.00000 -0.00000 -0.00000 1.98196 A40 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A41 2.15693 0.00000 0.00000 -0.00000 -0.00000 2.15693 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11522 0.00000 0.00000 0.00000 0.00000 2.11522 A49 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A53 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A54 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A55 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A56 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 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0.00000 2.11963 A78 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A79 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A80 2.08134 0.00000 0.00000 -0.00000 -0.00000 2.08134 A81 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A82 2.05230 0.00000 0.00000 -0.00000 -0.00000 2.05230 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11673 D3 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D4 -3.11251 0.00000 0.00000 0.00000 0.00000 -3.11251 D5 1.28254 -0.00000 0.00000 0.00000 0.00000 1.28254 D6 -0.82019 0.00000 0.00000 0.00000 0.00000 -0.82019 D7 -2.91945 -0.00000 0.00000 0.00000 0.00000 -2.91945 D8 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D9 3.11653 0.00000 0.00000 0.00000 0.00000 3.11653 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13220 -0.00000 0.00000 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0.00000 0.00079 D121 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-4.297205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699425 2 9 0 -1.992928 10.817312 2.790000 3 9 0 2.391721 9.344666 -0.041141 4 8 0 1.083765 8.428165 4.480961 5 7 0 1.110813 11.214838 5.090537 6 7 0 2.125981 10.941476 5.938229 7 7 0 2.680503 12.652114 4.565141 8 7 0 -0.489386 7.380085 6.492349 9 7 0 3.766337 4.199552 11.972101 10 6 0 3.039765 11.828161 5.583324 11 6 0 1.458923 12.232377 4.281680 12 6 0 -0.109654 10.439076 5.114307 13 6 0 -0.053140 9.196324 4.182762 14 6 0 -1.352560 8.344645 4.379813 15 6 0 -1.369928 7.119548 3.456023 16 6 0 -1.475388 7.895772 5.810366 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030349 7.772209 19 6 0 2.981157 4.681601 11.262026 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110602 6.362707 10.063658 22 6 0 0.820012 5.786812 10.912810 23 6 0 2.016297 5.273467 10.389818 24 6 0 2.265863 5.345459 9.012165 25 6 0 1.325423 5.920762 8.171875 26 6 0 0.072056 9.645870 2.730913 27 6 0 1.188584 9.284524 1.974889 28 6 0 1.303367 9.709071 0.659850 29 6 0 0.339649 10.492823 0.044273 30 6 0 -0.778889 10.860404 0.785717 31 6 0 -0.891559 10.436086 2.100025 32 1 0 3.997562 11.885218 6.083306 33 1 0 0.800400 12.633049 3.523731 34 1 0 0.898005 7.980131 5.330228 35 1 0 -2.210837 8.979664 4.144131 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020684 6.776071 10.485699 38 1 0 0.630822 5.739514 11.979775 39 1 0 3.190785 4.948412 8.607666 40 1 0 1.513897 5.969603 7.105309 41 1 0 1.961103 8.671646 2.422043 42 1 0 0.462832 10.805713 -0.986427 43 1 0 -1.565315 11.471704 0.356968 44 1 0 -0.941792 11.087784 4.836460 45 1 0 -0.251483 10.115235 6.146728 46 1 0 -0.490346 6.497009 3.635663 47 1 0 -2.265412 6.519780 3.637634 48 1 0 -1.371616 7.427554 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447154 3.883775 5.610026 2.852694 0.000000 6 N 5.939289 5.185767 6.194619 3.086516 1.350509 7 N 7.633133 5.325277 5.678067 4.516459 2.192197 8 N 2.556046 5.270917 7.405866 2.760246 4.385322 9 N 9.349189 12.699404 13.140767 9.010801 10.179488 10 C 7.219426 5.844011 6.182420 4.074446 2.083232 11 C 6.595982 4.017809 5.281645 3.827857 1.345665 12 C 4.088690 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008597 5.879160 2.439854 3.848551 15 C 3.715529 3.808567 5.597439 2.963712 5.059359 16 C 1.737195 4.233894 7.161980 2.932580 4.268816 17 C 1.714619 6.346599 9.525984 4.976862 5.927835 18 C 2.543212 6.359075 8.775229 4.071884 5.348033 19 C 8.188816 11.582906 12.241454 7.976195 9.179796 20 C 3.982842 7.642767 9.471578 4.748527 6.060820 21 C 4.699232 8.734574 10.828697 6.071173 7.054571 22 C 6.073791 9.959850 11.624012 6.958089 7.965356 23 C 6.764639 10.225720 11.203594 6.762864 8.012626 24 C 6.297181 9.316320 9.898073 5.606447 7.152826 25 C 4.981851 7.997014 8.961793 4.468592 6.129270 26 C 5.268036 2.374853 3.627100 2.359879 3.018029 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683524 29 C 7.844186 3.617350 2.352990 4.949821 5.155655 30 C 6.931967 2.343692 3.610253 4.800010 4.714665 31 C 5.611592 1.354404 4.068872 3.688157 3.682269 32 H 8.007339 6.918978 6.822169 4.796763 3.125431 33 H 6.776540 3.411442 5.104320 4.321763 2.136015 34 H 4.098935 4.781197 5.739752 0.978006 3.250549 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257542 10.605829 6.040634 6.851347 37 H 4.423417 8.746467 11.360306 6.573812 7.304363 38 H 6.770046 10.822203 12.672818 7.979111 8.813125 39 H 7.122442 9.755004 9.734856 5.794645 7.480948 40 H 4.926430 7.376991 7.951942 3.621705 5.633319 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125092 43 H 7.374416 2.555528 4.510091 5.769582 5.443741 44 H 4.150514 2.316472 6.159689 3.361969 2.072169 45 H 3.497458 3.846189 6.772742 2.721006 2.044632 46 H 4.208449 4.651658 5.471229 2.630916 5.190210 47 H 3.463489 4.388794 6.572842 3.945899 5.962667 48 H 4.611364 3.467376 4.882060 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453168 6.446442 0.000000 9 N 9.195211 11.291053 7.632473 0.000000 10 C 1.321805 1.358184 5.750357 9.976975 0.000000 11 C 2.203530 1.322417 5.676945 11.357509 2.087278 12 C 2.435019 3.603345 3.376480 10.049094 3.473956 13 C 3.297847 4.422839 2.970392 10.011490 4.295835 14 C 4.612206 5.903747 2.477550 10.051256 5.733746 15 C 5.743681 6.945893 3.172146 10.364901 6.792778 16 C 4.718317 6.437763 1.305080 8.894082 5.991813 17 C 6.039416 8.044843 2.306741 7.760518 7.355080 18 C 5.253643 7.379260 1.378673 6.862442 6.561257 19 C 8.261972 10.414784 6.486625 1.163221 9.128220 20 C 5.644376 7.883935 2.462906 5.393102 6.870764 21 C 6.556416 8.807985 3.732665 4.832395 7.737531 22 C 7.281660 9.533451 4.877860 3.510317 8.356352 23 C 7.207982 9.424036 5.089848 2.592210 8.192306 24 C 6.386240 8.563594 4.252126 3.510804 7.374368 25 C 5.553165 7.756021 2.871230 4.833460 6.673599 26 C 4.022944 4.382453 4.426895 11.345027 4.658963 27 C 4.396847 4.502875 5.181691 11.508518 4.787249 28 C 5.482409 5.080286 6.531170 12.821390 5.634378 29 C 6.175030 5.529954 7.207921 13.914759 6.305144 30 C 5.915507 5.427860 6.690447 13.789895 6.207713 31 C 4.908439 4.873110 5.365948 12.571723 5.433834 32 H 2.101074 2.151185 6.371518 9.685082 1.081949 33 H 3.232397 2.149346 6.170079 12.300228 3.147146 34 H 3.262998 5.058663 1.906682 8.163001 4.411182 35 H 5.086795 6.131015 3.322074 10.947748 6.144430 36 H 6.909619 8.932969 3.350806 7.717453 8.208696 37 H 6.923264 9.125769 4.073567 5.635903 8.126754 38 H 8.111485 10.342244 5.835939 3.493278 9.153644 39 H 6.646542 8.714896 4.891958 3.494492 7.516674 40 H 5.143564 7.243575 2.525534 5.647320 6.242388 41 H 4.188422 4.577612 4.923456 10.698696 4.595737 42 H 7.122876 6.256771 8.280926 14.915695 7.130752 43 H 6.712472 6.093362 7.452642 14.704489 6.974856 44 H 3.262903 3.954967 4.085789 10.978687 4.118101 45 H 2.525565 4.187328 2.767146 9.223510 3.752845 46 H 5.648032 6.985952 2.990063 9.638145 6.684029 47 H 6.642926 7.932708 3.470417 10.546506 7.753033 48 H 6.086539 6.954893 4.179175 11.326854 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901283 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214625 4.789578 4.817665 3.915578 4.672502 18 C 6.681404 4.387823 4.270032 3.670743 4.346644 19 C 10.395030 8.971960 8.927803 8.919858 9.263326 20 C 7.400799 5.369045 5.282674 4.933505 5.478243 21 C 8.387354 6.411931 6.528218 6.146270 6.769014 22 C 9.269595 7.492027 7.594782 7.344565 7.885156 23 C 9.276122 7.683371 7.628822 7.543308 7.934232 24 C 8.393943 6.839686 6.597733 6.598999 6.872924 25 C 7.415384 5.641216 5.342543 5.237035 5.562487 26 C 3.319382 2.518484 1.525002 2.538029 2.997901 27 C 3.752893 3.588085 2.534632 3.622768 3.664269 28 C 4.416891 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093298 30 C 4.371713 4.400237 3.851725 4.424439 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460887 5.220192 6.637873 7.643571 33 H 1.081054 2.858610 3.601934 4.874271 5.925674 34 H 4.415391 2.666159 1.923663 2.470061 3.065415 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131710 5.747484 5.876956 4.951734 5.671628 37 H 8.626099 6.565015 6.820614 6.312877 7.046722 38 H 10.104637 8.352774 8.556328 8.275261 8.863511 39 H 8.646944 7.296837 6.938846 7.074682 7.214801 40 H 6.870098 5.155210 4.626945 4.613646 4.791253 41 H 4.048363 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176490 6.056582 43 H 5.012784 5.081097 4.701141 5.099710 5.346362 44 H 2.716856 1.091089 2.189667 2.811061 4.223246 45 H 3.299422 1.091275 2.177361 2.733011 4.179109 46 H 6.091916 4.227435 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883055 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452393 2.425339 25 C 4.161962 3.764130 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290128 6.762855 27 C 4.871987 7.236016 6.550083 10.519084 7.365226 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906815 9.546381 30 C 5.875478 8.224541 7.967913 12.730617 9.097341 31 C 4.534388 6.862919 6.616152 11.491488 7.769959 32 H 6.778152 7.957516 7.075136 8.929967 7.175050 33 H 5.731466 7.623092 7.225666 11.307628 8.093145 34 H 2.422941 4.172674 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828998 2.741406 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648070 2.675522 3.408054 39 H 6.187486 5.883555 4.634031 2.675960 3.408626 40 H 3.784551 4.035314 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671977 13.627039 9.876252 44 H 3.379668 5.139480 5.008736 9.885171 6.130634 45 H 2.556775 3.927368 3.540334 8.132688 4.485847 46 H 2.766980 4.796043 4.187496 8.573707 5.083854 47 H 2.690401 4.482072 4.395358 9.435929 5.582072 48 H 3.436364 5.706831 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036273 9.077181 9.030881 7.922150 6.712036 27 C 8.697878 9.605012 9.358670 8.136339 7.052393 28 C 10.081124 10.988218 10.717048 9.472522 8.413221 29 C 10.846597 11.853371 11.708251 10.518020 9.377281 30 C 10.332283 11.439223 11.457124 10.361447 9.131457 31 C 8.978962 10.109916 10.189648 9.146664 7.884828 32 H 7.950996 8.403064 8.135521 7.371936 6.861281 33 H 9.105920 10.073224 10.138294 9.240101 8.181424 34 H 5.102814 5.998496 5.846030 4.729609 3.535342 35 H 6.804429 8.074364 8.403164 7.546260 6.171283 36 H 2.932179 4.252797 5.275720 5.289047 4.292004 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247269 9.039772 8.662338 7.388241 6.405624 42 H 11.923654 12.919318 12.745115 11.534173 10.415436 43 H 11.065165 12.224303 12.324941 11.274806 10.012097 44 H 7.095127 8.253865 8.567167 7.791011 6.554645 45 H 5.426201 6.526782 6.825639 6.107251 4.917464 46 H 6.440603 7.428209 7.307456 6.150571 4.919989 47 H 6.779504 7.936326 8.091868 7.127206 5.814831 48 H 7.831909 8.934950 8.934951 7.822163 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626972 5.615429 6.434918 7.196459 7.206190 33 H 3.175261 3.709746 4.123643 4.110899 3.623968 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340655 9.143691 10.514324 11.166384 10.527577 38 H 10.055510 10.629014 12.014591 12.850484 12.390227 39 H 8.144250 8.173396 9.454840 10.592505 10.577941 40 H 5.893147 6.116840 7.454655 8.467385 8.313486 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324183 3.653385 4.731830 5.436314 5.219642 47 H 4.007286 4.726375 5.636928 5.956816 5.402239 48 H 2.666388 3.192214 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470704 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434913 5.042230 4.992254 0.000000 35 H 2.835494 7.123683 4.774900 3.474304 0.000000 36 H 7.861102 8.762342 8.544089 5.215458 5.207899 37 H 9.150514 8.406381 9.278445 5.631164 6.818194 38 H 11.044677 9.158218 10.911199 7.021982 8.942646 39 H 9.440841 7.425803 9.519138 5.018941 8.084037 40 H 7.126609 6.496736 7.598572 2.751811 5.630514 41 H 3.369662 5.280062 4.272431 3.172681 4.523886 42 H 3.390750 7.977517 4.877975 6.933499 6.066761 43 H 2.136516 7.994219 4.119917 6.556854 4.579254 44 H 2.813416 5.156331 2.673263 3.645019 2.556162 45 H 4.109556 4.603395 3.784965 2.558644 3.023075 46 H 4.246820 7.427319 6.271327 2.645509 3.063039 47 H 4.425965 8.601981 6.839900 3.873591 2.512080 48 H 3.062081 7.887295 5.749827 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312167 0.000000 38 H 4.712161 2.456458 0.000000 39 H 6.302979 4.960223 4.307014 0.000000 40 H 4.764233 4.301340 4.959151 2.472218 0.000000 41 H 8.207645 8.803795 10.085499 7.323696 5.425312 42 H 11.096165 12.249429 13.921817 11.567036 9.485193 43 H 9.734939 11.177512 13.144225 11.543303 9.235517 44 H 6.030361 7.107108 9.061128 8.306147 6.113417 45 H 4.832727 5.528865 7.345054 6.678434 4.606702 46 H 5.806960 6.876200 8.453107 6.377279 4.041483 47 H 5.372182 6.964986 8.865005 7.545893 5.158550 48 H 6.702981 8.111890 9.923969 8.087155 5.702629 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566482 7.202007 6.089950 1.771774 0.000000 46 H 3.494498 6.390399 6.054172 4.766648 4.410676 47 H 4.896081 6.869823 5.981175 4.904673 4.824807 48 H 3.557384 5.128039 4.538490 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1608349643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11457.chk" B after Tr= 0.000004 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3152 1521. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000736 0.000000425 2 9 0.000000286 0.000001142 0.000000688 3 9 -0.000000521 0.000000310 -0.000000091 4 8 -0.000000123 -0.000000026 -0.000000124 5 7 0.000000749 -0.000000244 0.000000397 6 7 0.000000742 -0.000000593 0.000000153 7 7 0.000001095 -0.000000549 0.000000385 8 7 -0.000000044 -0.000000029 0.000000028 9 7 -0.000000394 -0.000002079 -0.000001158 10 6 0.000000976 -0.000000788 0.000000180 11 6 0.000000923 -0.000000112 0.000000450 12 6 0.000000560 0.000000275 0.000000348 13 6 0.000000049 0.000000240 0.000000282 14 6 -0.000000190 0.000000655 0.000000125 15 6 -0.000000698 0.000000848 0.000000007 16 6 -0.000000266 0.000000480 0.000000165 17 6 0.000000010 0.000000299 0.000000066 18 6 -0.000000194 0.000000026 -0.000000137 19 6 -0.000000387 -0.000001718 -0.000001003 20 6 -0.000000195 -0.000000458 -0.000000368 21 6 -0.000000045 -0.000000636 -0.000000315 22 6 -0.000000099 -0.000001052 -0.000000496 23 6 -0.000000253 -0.000001325 -0.000000763 24 6 -0.000000450 -0.000001150 -0.000000762 25 6 -0.000000425 -0.000000717 -0.000000564 26 6 -0.000000057 0.000000532 0.000000281 27 6 -0.000000107 0.000000271 -0.000000070 28 6 -0.000000307 0.000000582 -0.000000048 29 6 -0.000000142 0.000000875 0.000000413 30 6 0.000000126 0.000001074 0.000000525 31 6 0.000000015 0.000001019 0.000000304 32 1 0.000001070 -0.000001187 0.000000071 33 1 0.000000937 0.000000188 0.000000615 34 1 -0.000000174 -0.000000161 -0.000000171 35 1 -0.000000053 0.000000979 0.000000413 36 1 0.000000037 0.000000332 0.000000111 37 1 0.000000158 -0.000000458 -0.000000108 38 1 0.000000038 -0.000001174 -0.000000492 39 1 -0.000000623 -0.000001338 -0.000000963 40 1 -0.000000515 -0.000000607 -0.000000566 41 1 -0.000000350 0.000000004 -0.000000152 42 1 -0.000000181 0.000001020 0.000000389 43 1 0.000000210 0.000001384 0.000000756 44 1 0.000000619 0.000000463 0.000000615 45 1 0.000000555 0.000000056 0.000000341 46 1 -0.000000797 0.000000536 -0.000000212 47 1 -0.000000819 0.000001064 0.000000012 48 1 -0.000000718 0.000001014 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000616 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 0.000000035 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 4.87D-11 DEPred=-4.30D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00257 0.00305 0.00402 0.00510 Eigenvalues --- 0.00808 0.00945 0.01207 0.01448 0.01628 Eigenvalues --- 0.01798 0.01923 0.02046 0.02069 0.02076 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02235 Eigenvalues --- 0.02253 0.02258 0.02268 0.02300 0.02400 Eigenvalues --- 0.02486 0.02513 0.03108 0.04626 0.04645 Eigenvalues --- 0.04868 0.05119 0.05462 0.05543 0.05583 Eigenvalues --- 0.05738 0.06034 0.06640 0.06699 0.07183 Eigenvalues --- 0.07374 0.08488 0.08574 0.09886 0.12633 Eigenvalues --- 0.15050 0.15606 0.15827 0.15902 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16020 0.16104 0.16204 0.16895 0.18478 Eigenvalues --- 0.18964 0.19261 0.20788 0.22016 0.22127 Eigenvalues --- 0.22438 0.22973 0.23084 0.23375 0.23882 Eigenvalues --- 0.23979 0.24601 0.24781 0.24870 0.24977 Eigenvalues --- 0.25084 0.25132 0.25819 0.26188 0.26665 Eigenvalues --- 0.27463 0.29434 0.29460 0.29555 0.31155 Eigenvalues --- 0.32569 0.33507 0.34434 0.34475 0.34522 Eigenvalues --- 0.34589 0.34697 0.34804 0.35321 0.35364 Eigenvalues --- 0.35415 0.35444 0.35478 0.35492 0.35625 Eigenvalues --- 0.35697 0.35961 0.36038 0.36356 0.37069 Eigenvalues --- 0.39682 0.40429 0.41091 0.41835 0.42339 Eigenvalues --- 0.42871 0.44330 0.45367 0.45746 0.46553 Eigenvalues --- 0.46778 0.46827 0.47488 0.47526 0.47893 Eigenvalues --- 0.48025 0.48596 0.49123 0.50800 0.51418 Eigenvalues --- 0.52480 0.53757 0.54141 0.56121 0.59257 Eigenvalues --- 0.63779 0.67555 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.77612167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93729641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28282 0.00000 0.00000 -0.00000 -0.00000 3.28282 R2 3.24016 -0.00000 0.00000 -0.00000 -0.00000 3.24016 R3 2.55945 0.00000 0.00000 0.00000 0.00000 2.55945 R4 2.54145 -0.00000 0.00000 -0.00000 -0.00000 2.54145 R5 2.65340 0.00000 0.00000 -0.00000 -0.00000 2.65340 R6 1.84816 0.00000 0.00000 -0.00000 -0.00000 1.84816 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R8 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R9 2.73320 -0.00000 0.00000 -0.00000 -0.00000 2.73320 R10 2.49785 0.00000 0.00000 0.00000 0.00000 2.49785 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49901 0.00000 0.00000 0.00000 0.00000 2.49901 R13 2.46624 0.00000 0.00000 0.00000 0.00000 2.46624 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19817 0.00000 0.00000 0.00000 0.00000 2.19817 R16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93693 R19 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R21 2.95951 0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84280 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R26 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77682 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R32 2.70040 -0.00000 0.00000 -0.00000 -0.00000 2.70040 R33 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R34 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00000 0.00000 0.00000 0.00000 2.65111 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61981 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 0.00000 -0.00000 -0.00000 1.56435 A2 1.85589 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 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.146456D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7372 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7146 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3544 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3449 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4041 -DE/DX = 0.0 ! ! R6 R(4,34) 0.978 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3505 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3457 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4463 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3218 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3224 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3051 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3787 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1632 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0911 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0913 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5661 -DE/DX = 0.0 ! ! R22 R(13,26) 1.525 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5345 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5043 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0934 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -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) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4694 -DE/DX = 0.0 ! ! R32 R(19,23) 1.429 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4032 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4027 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4029 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4019 -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) 1.396 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3968 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3863 -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) 1.3857 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6309 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3347 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6268 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0253 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3269 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4355 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2679 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.335 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1744 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.553 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2711 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4951 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9637 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5374 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8522 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.6921 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5221 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5191 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5418 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.556 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8529 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3396 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2765 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2244 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.7493 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.378 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5815 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4667 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9597 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4721 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9684 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.312 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2949 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3256 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6457 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6404 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6409 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2303 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5582 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.841 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.583 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4777 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6289 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8784 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9928 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6752 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3266 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.193 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9515 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8555 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8297 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2504 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9116 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7676 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2635 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9668 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9853 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0577 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9567 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7513 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9615 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2868 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.837 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3531 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.808 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3279 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6931 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9751 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0373 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5714 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3912 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5776 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9664 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4559 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.136 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.418 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.446 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3337 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4143 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.252 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3497 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5883 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0619 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9924 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0198 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.06 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5754 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3804 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3336 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.4841 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -46.9933 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.272 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0831 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5642 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1274 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.462 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4447 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2207 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.0475 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9867 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.193 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 89.1029 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.8629 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.6566 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0148 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5472 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0581 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6117 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1087 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4138 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4862 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.989 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7976 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9972 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.2815 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.4315 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.436 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.224 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6261 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.5065 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2117 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9382 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.0708 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.6314 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.3917 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.6545 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.515 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.4619 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.8009 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7655 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7886 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9486 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6161 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8752 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.6943 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5648 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.8704 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8706 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7789 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8052 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4542 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8158 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2105 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9511 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8956 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0781 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6625 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3752 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.2583 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.3685 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.998 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.328 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3055 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7369 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8797 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8416 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3011 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.4 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6613 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.5013 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.4374 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3708 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6918 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5686 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3688 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5509 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0542 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3892 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8859 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.361 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8232 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5904 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8718 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8322 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0322 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3683 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4316 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9915 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2093 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2087 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9909 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0057 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5001 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7758 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2814 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2805 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7611 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0198 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9386 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5578 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3096 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8402 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0273 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9505 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0538 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0914 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9043 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9651 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0342 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0391 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9616 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.008 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9556 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9913 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0451 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.828 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0416 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2076 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699425 2 9 0 -1.992928 10.817312 2.790000 3 9 0 2.391721 9.344666 -0.041141 4 8 0 1.083765 8.428165 4.480961 5 7 0 1.110813 11.214838 5.090537 6 7 0 2.125981 10.941476 5.938229 7 7 0 2.680503 12.652114 4.565141 8 7 0 -0.489386 7.380085 6.492349 9 7 0 3.766337 4.199552 11.972101 10 6 0 3.039765 11.828161 5.583324 11 6 0 1.458923 12.232377 4.281680 12 6 0 -0.109654 10.439076 5.114307 13 6 0 -0.053140 9.196324 4.182762 14 6 0 -1.352560 8.344645 4.379813 15 6 0 -1.369928 7.119548 3.456023 16 6 0 -1.475388 7.895772 5.810366 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030349 7.772209 19 6 0 2.981157 4.681601 11.262026 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110602 6.362707 10.063658 22 6 0 0.820012 5.786812 10.912810 23 6 0 2.016297 5.273467 10.389818 24 6 0 2.265863 5.345459 9.012165 25 6 0 1.325423 5.920762 8.171875 26 6 0 0.072056 9.645870 2.730913 27 6 0 1.188584 9.284524 1.974889 28 6 0 1.303367 9.709071 0.659850 29 6 0 0.339649 10.492823 0.044273 30 6 0 -0.778889 10.860404 0.785717 31 6 0 -0.891559 10.436086 2.100025 32 1 0 3.997562 11.885218 6.083306 33 1 0 0.800400 12.633049 3.523731 34 1 0 0.898005 7.980131 5.330228 35 1 0 -2.210837 8.979664 4.144131 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020684 6.776071 10.485699 38 1 0 0.630822 5.739514 11.979775 39 1 0 3.190785 4.948412 8.607666 40 1 0 1.513897 5.969603 7.105309 41 1 0 1.961103 8.671646 2.422043 42 1 0 0.462832 10.805713 -0.986427 43 1 0 -1.565315 11.471704 0.356968 44 1 0 -0.941792 11.087784 4.836460 45 1 0 -0.251483 10.115235 6.146728 46 1 0 -0.490346 6.497009 3.635663 47 1 0 -2.265412 6.519780 3.637634 48 1 0 -1.371616 7.427554 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927685 0.000000 3 F 8.717701 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447154 3.883775 5.610026 2.852694 0.000000 6 N 5.939289 5.185767 6.194619 3.086516 1.350509 7 N 7.633133 5.325277 5.678067 4.516459 2.192197 8 N 2.556046 5.270917 7.405866 2.760246 4.385322 9 N 9.349189 12.699404 13.140767 9.010801 10.179488 10 C 7.219426 5.844011 6.182420 4.074446 2.083232 11 C 6.595982 4.017809 5.281645 3.827857 1.345665 12 C 4.088690 3.015326 5.833803 2.422630 1.446345 13 C 4.036801 2.886202 4.882695 1.404117 2.500648 14 C 2.848752 3.008597 5.879160 2.439854 3.848551 15 C 3.715529 3.808567 5.597439 2.963712 5.059359 16 C 1.737195 4.233894 7.161980 2.932580 4.268816 17 C 1.714619 6.346599 9.525984 4.976862 5.927835 18 C 2.543212 6.359075 8.775229 4.071884 5.348033 19 C 8.188816 11.582906 12.241454 7.976195 9.179796 20 C 3.982842 7.642767 9.471578 4.748527 6.060820 21 C 4.699232 8.734574 10.828697 6.071173 7.054571 22 C 6.073791 9.959850 11.624012 6.958089 7.965356 23 C 6.764639 10.225720 11.203594 6.762864 8.012626 24 C 6.297181 9.316320 9.898073 5.606447 7.152826 25 C 4.981851 7.997014 8.961793 4.468592 6.129270 26 C 5.268036 2.374853 3.627100 2.359879 3.018029 27 C 6.424980 3.624343 2.348518 2.650421 3.665981 28 C 7.595435 4.078148 1.344878 4.036066 4.683524 29 C 7.844186 3.617350 2.352990 4.949821 5.155655 30 C 6.931967 2.343692 3.610253 4.800010 4.714665 31 C 5.611592 1.354404 4.068872 3.688157 3.682269 32 H 8.007339 6.918978 6.822169 4.796763 3.125431 33 H 6.776540 3.411442 5.104320 4.321763 2.136015 34 H 4.098935 4.781197 5.739752 0.978006 3.250549 35 H 2.845900 2.293057 6.231635 3.357381 4.114006 36 H 2.448586 7.257542 10.605829 6.040634 6.851347 37 H 4.423417 8.746467 11.360306 6.573812 7.304363 38 H 6.770046 10.822203 12.672818 7.979111 8.813125 39 H 7.122442 9.755004 9.734856 5.794645 7.480948 40 H 4.926430 7.376991 7.951942 3.621705 5.633319 41 H 6.560960 4.513716 2.589530 2.251254 3.783078 42 H 8.877645 4.504696 2.597853 5.994216 6.125092 43 H 7.374416 2.555528 4.510091 5.769582 5.443741 44 H 4.150514 2.316472 6.159689 3.361969 2.072169 45 H 3.497458 3.846189 6.772742 2.721006 2.044632 46 H 4.208449 4.651658 5.471229 2.630916 5.190210 47 H 3.463489 4.388794 6.572842 3.945899 5.962667 48 H 4.611364 3.467376 4.882060 3.365830 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453168 6.446442 0.000000 9 N 9.195211 11.291053 7.632473 0.000000 10 C 1.321805 1.358184 5.750357 9.976975 0.000000 11 C 2.203530 1.322417 5.676945 11.357509 2.087278 12 C 2.435019 3.603345 3.376480 10.049094 3.473956 13 C 3.297847 4.422839 2.970392 10.011490 4.295835 14 C 4.612206 5.903747 2.477550 10.051256 5.733746 15 C 5.743681 6.945893 3.172146 10.364901 6.792778 16 C 4.718317 6.437763 1.305080 8.894082 5.991813 17 C 6.039416 8.044843 2.306741 7.760518 7.355080 18 C 5.253643 7.379260 1.378673 6.862442 6.561257 19 C 8.261972 10.414784 6.486625 1.163221 9.128220 20 C 5.644376 7.883935 2.462906 5.393102 6.870764 21 C 6.556416 8.807985 3.732665 4.832395 7.737531 22 C 7.281660 9.533451 4.877860 3.510317 8.356352 23 C 7.207982 9.424036 5.089848 2.592210 8.192306 24 C 6.386240 8.563594 4.252126 3.510804 7.374368 25 C 5.553165 7.756021 2.871230 4.833460 6.673599 26 C 4.022944 4.382453 4.426895 11.345027 4.658963 27 C 4.396847 4.502875 5.181691 11.508518 4.787249 28 C 5.482409 5.080286 6.531170 12.821390 5.634378 29 C 6.175030 5.529954 7.207921 13.914759 6.305144 30 C 5.915507 5.427860 6.690447 13.789895 6.207713 31 C 4.908439 4.873110 5.365948 12.571723 5.433834 32 H 2.101074 2.151185 6.371518 9.685082 1.081949 33 H 3.232397 2.149346 6.170079 12.300228 3.147146 34 H 3.262998 5.058663 1.906682 8.163001 4.411182 35 H 5.086795 6.131015 3.322074 10.947748 6.144430 36 H 6.909619 8.932969 3.350806 7.717453 8.208696 37 H 6.923264 9.125769 4.073567 5.635903 8.126754 38 H 8.111485 10.342244 5.835939 3.493278 9.153644 39 H 6.646542 8.714896 4.891958 3.494492 7.516674 40 H 5.143564 7.243575 2.525534 5.647320 6.242388 41 H 4.188422 4.577612 4.923456 10.698696 4.595737 42 H 7.122876 6.256771 8.280926 14.915695 7.130752 43 H 6.712472 6.093362 7.452642 14.704489 6.974856 44 H 3.262903 3.954967 4.085789 10.978687 4.118101 45 H 2.525565 4.187328 2.767146 9.223510 3.752845 46 H 5.648032 6.985952 2.990063 9.638145 6.684029 47 H 6.642926 7.932708 3.470417 10.546506 7.753033 48 H 6.086539 6.954893 4.179175 11.326854 6.993614 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554156 0.000000 14 C 4.798805 2.543803 1.566103 0.000000 15 C 5.901283 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214625 4.789578 4.817665 3.915578 4.672502 18 C 6.681404 4.387823 4.270032 3.670743 4.346644 19 C 10.395030 8.971960 8.927803 8.919858 9.263326 20 C 7.400799 5.369045 5.282674 4.933505 5.478243 21 C 8.387354 6.411931 6.528218 6.146270 6.769014 22 C 9.269595 7.492027 7.594782 7.344565 7.885156 23 C 9.276122 7.683371 7.628822 7.543308 7.934232 24 C 8.393943 6.839686 6.597733 6.598999 6.872924 25 C 7.415384 5.641216 5.342543 5.237035 5.562487 26 C 3.319382 2.518484 1.525002 2.538029 2.997901 27 C 3.752893 3.588085 2.534632 3.622768 3.664269 28 C 4.416891 4.729875 3.809715 4.770087 4.655183 29 C 4.715342 5.090188 4.354571 5.125929 5.093298 30 C 4.371713 4.400237 3.851725 4.424439 4.633990 31 C 3.675738 3.114046 2.564712 3.127951 3.614830 32 H 3.132262 4.460887 5.220192 6.637873 7.643571 33 H 1.081054 2.858610 3.601934 4.874271 5.925674 34 H 4.415391 2.666159 1.923663 2.470061 3.065415 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131710 5.747484 5.876956 4.951734 5.671628 37 H 8.626099 6.565015 6.820614 6.312877 7.046722 38 H 10.104637 8.352774 8.556328 8.275261 8.863511 39 H 8.646944 7.296837 6.938846 7.074682 7.214801 40 H 6.870098 5.155210 4.626945 4.613646 4.791253 41 H 4.048363 3.828854 2.726278 3.862662 3.817577 42 H 5.548020 6.138495 5.438463 6.176490 6.056582 43 H 5.012784 5.081097 4.701141 5.099710 5.346362 44 H 2.716856 1.091089 2.189667 2.811061 4.223246 45 H 3.299422 1.091275 2.177361 2.733011 4.179109 46 H 6.091916 4.227435 2.788686 2.170468 1.092470 47 H 6.849762 4.710492 3.514996 2.171235 1.092975 48 H 5.883055 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229686 1.371909 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028504 2.502837 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452345 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452393 2.425339 25 C 4.161962 3.764130 2.486920 3.718335 1.402660 26 C 3.865289 6.247889 5.756035 10.290128 6.762855 27 C 4.871987 7.236016 6.550083 10.519084 7.365226 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906815 9.546381 30 C 5.875478 8.224541 7.967913 12.730617 9.097341 31 C 4.534388 6.862919 6.616152 11.491488 7.769959 32 H 6.778152 7.957516 7.075136 8.929967 7.175050 33 H 5.731466 7.623092 7.225666 11.307628 8.093145 34 H 2.422941 4.172674 3.157569 7.099723 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491695 1.080606 2.216049 6.607636 2.940758 37 H 4.828998 2.741406 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648070 2.675522 3.408054 39 H 6.187486 5.883555 4.634031 2.675960 3.408626 40 H 3.784551 4.035314 2.687868 4.592396 2.152636 41 H 4.887963 7.130614 6.268947 9.752245 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671977 13.627039 9.876252 44 H 3.379668 5.139480 5.008736 9.885171 6.130634 45 H 2.556775 3.927368 3.540334 8.132688 4.485847 46 H 2.766980 4.796043 4.187496 8.573707 5.083854 47 H 2.690401 4.482072 4.395358 9.435929 5.582072 48 H 3.436364 5.706831 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385191 0.000000 23 C 2.411746 1.402905 0.000000 24 C 2.790701 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386177 0.000000 26 C 8.036273 9.077181 9.030881 7.922150 6.712036 27 C 8.697878 9.605012 9.358670 8.136339 7.052393 28 C 10.081124 10.988218 10.717048 9.472522 8.413221 29 C 10.846597 11.853371 11.708251 10.518020 9.377281 30 C 10.332283 11.439223 11.457124 10.361447 9.131457 31 C 8.978962 10.109916 10.189648 9.146664 7.884828 32 H 7.950996 8.403064 8.135521 7.371936 6.861281 33 H 9.105920 10.073224 10.138294 9.240101 8.181424 34 H 5.102814 5.998496 5.846030 4.729609 3.535342 35 H 6.804429 8.074364 8.403164 7.546260 6.171283 36 H 2.932179 4.252797 5.275720 5.289047 4.292004 37 H 1.085006 2.132889 3.389729 3.875480 3.404344 38 H 2.146993 1.084640 2.159792 3.411062 3.874974 39 H 3.875474 3.411330 2.158969 1.084779 2.148244 40 H 3.397846 3.874527 3.394851 2.142687 1.084191 41 H 8.247269 9.039772 8.662338 7.388241 6.405624 42 H 11.923654 12.919318 12.745115 11.534173 10.415436 43 H 11.065165 12.224303 12.324941 11.274806 10.012097 44 H 7.095127 8.253865 8.567167 7.791011 6.554645 45 H 5.426201 6.526782 6.825639 6.107251 4.917464 46 H 6.440603 7.428209 7.307456 6.150571 4.919989 47 H 6.779504 7.936326 8.091868 7.127206 5.814831 48 H 7.831909 8.934950 8.934951 7.822163 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446014 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396917 1.385693 32 H 5.626972 5.615429 6.434918 7.196459 7.206190 33 H 3.175261 3.709746 4.123643 4.110899 3.623968 34 H 3.195828 3.611672 4.996597 5.879345 5.635647 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340655 9.143691 10.514324 11.166384 10.527577 38 H 10.055510 10.629014 12.014591 12.850484 12.390227 39 H 8.144250 8.173396 9.454840 10.592505 10.577941 40 H 5.893147 6.116840 7.454655 8.467385 8.313486 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913638 3.407364 2.149268 1.084166 2.164569 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745967 3.997354 4.938184 4.996112 4.060389 45 H 3.463058 4.490892 5.717373 6.142636 5.438187 46 H 3.324183 3.653385 4.731830 5.436314 5.219642 47 H 4.007286 4.726375 5.636928 5.956816 5.402239 48 H 2.666388 3.192214 3.926269 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470704 0.000000 33 H 3.117100 4.163235 0.000000 34 H 4.434913 5.042230 4.992254 0.000000 35 H 2.835494 7.123683 4.774900 3.474304 0.000000 36 H 7.861102 8.762342 8.544089 5.215458 5.207899 37 H 9.150514 8.406381 9.278445 5.631164 6.818194 38 H 11.044677 9.158218 10.911199 7.021982 8.942646 39 H 9.440841 7.425803 9.519138 5.018941 8.084037 40 H 7.126609 6.496736 7.598572 2.751811 5.630514 41 H 3.369662 5.280062 4.272431 3.172681 4.523886 42 H 3.390750 7.977517 4.877975 6.933499 6.066761 43 H 2.136516 7.994219 4.119917 6.556854 4.579254 44 H 2.813416 5.156331 2.673263 3.645019 2.556162 45 H 4.109556 4.603395 3.784965 2.558644 3.023075 46 H 4.246820 7.427319 6.271327 2.645509 3.063039 47 H 4.425965 8.601981 6.839900 3.873591 2.512080 48 H 3.062081 7.887295 5.749827 3.741402 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312167 0.000000 38 H 4.712161 2.456458 0.000000 39 H 6.302979 4.960223 4.307014 0.000000 40 H 4.764233 4.301340 4.959151 2.472218 0.000000 41 H 8.207645 8.803795 10.085499 7.323696 5.425312 42 H 11.096165 12.249429 13.921817 11.567036 9.485193 43 H 9.734939 11.177512 13.144225 11.543303 9.235517 44 H 6.030361 7.107108 9.061128 8.306147 6.113417 45 H 4.832727 5.528865 7.345054 6.678434 4.606702 46 H 5.806960 6.876200 8.453107 6.377279 4.041483 47 H 5.372182 6.964986 8.865005 7.545893 5.158550 48 H 6.702981 8.111890 9.923969 8.087155 5.702629 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996545 4.538945 0.000000 45 H 4.566482 7.202007 6.089950 1.771774 0.000000 46 H 3.494498 6.390399 6.054172 4.766648 4.410676 47 H 4.896081 6.869823 5.981175 4.904673 4.824807 48 H 3.557384 5.128039 4.538490 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293251 0.0722056 0.0655520 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01797 -24.77204 -24.76027 -19.19382 -14.46521 Alpha occ. eigenvalues -- -14.39644 -14.39631 -14.38018 -14.36594 -10.30836 Alpha occ. eigenvalues -- -10.30410 -10.30091 -10.30061 -10.27852 -10.27148 Alpha occ. eigenvalues -- -10.26646 -10.26591 -10.26248 -10.26020 -10.25805 Alpha occ. eigenvalues -- -10.25360 -10.24722 -10.24601 -10.24408 -10.24366 Alpha occ. eigenvalues -- -10.23687 -10.23541 -10.23436 -10.23332 -10.23012 Alpha occ. eigenvalues -- -10.20844 -8.03441 -5.98087 -5.97715 -5.97451 Alpha occ. eigenvalues -- -1.25667 -1.24805 -1.10763 -1.06048 -1.00893 Alpha occ. eigenvalues -- -0.93527 -0.92868 -0.90182 -0.89918 -0.86632 Alpha occ. eigenvalues -- -0.84718 -0.83562 -0.82089 -0.79676 -0.78655 Alpha occ. eigenvalues -- -0.77556 -0.75971 -0.75105 -0.69199 -0.67924 Alpha occ. eigenvalues -- -0.66282 -0.64926 -0.64476 -0.64300 -0.62192 Alpha occ. eigenvalues -- -0.61050 -0.60800 -0.57864 -0.57637 -0.55913 Alpha occ. eigenvalues -- -0.55280 -0.54990 -0.53732 -0.52984 -0.51452 Alpha occ. eigenvalues -- -0.50338 -0.49410 -0.49207 -0.48493 -0.47778 Alpha occ. eigenvalues -- -0.47519 -0.47261 -0.46134 -0.45666 -0.45385 Alpha occ. eigenvalues -- -0.44876 -0.44618 -0.44337 -0.43706 -0.43620 Alpha occ. eigenvalues -- -0.42847 -0.42043 -0.41704 -0.41114 -0.39568 Alpha occ. eigenvalues -- -0.39498 -0.39025 -0.39002 -0.38166 -0.37822 Alpha occ. eigenvalues -- -0.37390 -0.36918 -0.36589 -0.35758 -0.35232 Alpha occ. eigenvalues -- -0.34794 -0.34399 -0.31465 -0.31178 -0.30117 Alpha occ. eigenvalues -- -0.29863 -0.29691 -0.29260 -0.28370 -0.27698 Alpha occ. eigenvalues -- -0.27012 -0.25336 -0.24371 Alpha virt. eigenvalues -- -0.06842 -0.03705 -0.02357 -0.01837 -0.00299 Alpha virt. eigenvalues -- 0.00765 0.01214 0.02979 0.03065 0.05287 Alpha virt. eigenvalues -- 0.08139 0.08890 0.10012 0.10360 0.10819 Alpha virt. eigenvalues -- 0.12028 0.12768 0.13459 0.13586 0.14339 Alpha virt. eigenvalues -- 0.15209 0.15234 0.15724 0.16111 0.17056 Alpha virt. eigenvalues -- 0.17160 0.17399 0.17713 0.18187 0.18317 Alpha virt. eigenvalues -- 0.18718 0.19540 0.19879 0.20548 0.21373 Alpha virt. eigenvalues -- 0.22383 0.22915 0.23282 0.23802 0.24692 Alpha virt. eigenvalues -- 0.25148 0.25961 0.26437 0.27062 0.27916 Alpha virt. eigenvalues -- 0.28626 0.29960 0.30270 0.30963 0.31695 Alpha virt. eigenvalues -- 0.32691 0.33147 0.33976 0.34868 0.36449 Alpha virt. eigenvalues -- 0.37223 0.38795 0.39287 0.39945 0.40495 Alpha virt. eigenvalues -- 0.43266 0.43494 0.44825 0.46698 0.47856 Alpha virt. eigenvalues -- 0.48860 0.49422 0.50200 0.50768 0.51406 Alpha virt. eigenvalues -- 0.51822 0.52910 0.53239 0.53355 0.54064 Alpha virt. eigenvalues -- 0.54102 0.55012 0.55212 0.55843 0.56307 Alpha virt. eigenvalues -- 0.56711 0.57299 0.57615 0.58240 0.58653 Alpha virt. eigenvalues -- 0.58771 0.58957 0.59341 0.59842 0.59985 Alpha virt. eigenvalues -- 0.60185 0.60941 0.61243 0.61984 0.62434 Alpha virt. eigenvalues -- 0.63544 0.63772 0.64962 0.65514 0.65702 Alpha virt. eigenvalues -- 0.65856 0.66275 0.66800 0.67675 0.68608 Alpha virt. eigenvalues -- 0.69985 0.70348 0.70885 0.71621 0.72543 Alpha virt. eigenvalues -- 0.72736 0.73901 0.74318 0.75268 0.76675 Alpha virt. eigenvalues -- 0.77030 0.77737 0.78320 0.78619 0.78848 Alpha virt. eigenvalues -- 0.79528 0.79762 0.79921 0.80485 0.81496 Alpha virt. eigenvalues -- 0.82059 0.82348 0.82576 0.83020 0.84101 Alpha virt. eigenvalues -- 0.84201 0.84434 0.85213 0.85701 0.86462 Alpha virt. eigenvalues -- 0.86905 0.87167 0.87810 0.88369 0.88630 Alpha virt. eigenvalues -- 0.89219 0.89507 0.90324 0.90785 0.91877 Alpha virt. eigenvalues -- 0.92531 0.92786 0.93859 0.94520 0.94691 Alpha virt. eigenvalues -- 0.95629 0.96537 0.96750 0.98044 0.98779 Alpha virt. eigenvalues -- 1.00439 1.00793 1.01887 1.02186 1.02505 Alpha virt. eigenvalues -- 1.03345 1.05021 1.06891 1.09283 1.10396 Alpha virt. eigenvalues -- 1.10518 1.10715 1.11623 1.12060 1.13015 Alpha virt. eigenvalues -- 1.13942 1.14982 1.16742 1.17121 1.17972 Alpha virt. eigenvalues -- 1.19022 1.20047 1.20619 1.20986 1.21853 Alpha virt. eigenvalues -- 1.22653 1.23634 1.25011 1.26675 1.27469 Alpha virt. eigenvalues -- 1.28425 1.28590 1.29251 1.30792 1.31178 Alpha virt. eigenvalues -- 1.32830 1.33408 1.34674 1.35028 1.35617 Alpha virt. eigenvalues -- 1.36424 1.36856 1.37205 1.37564 1.37730 Alpha virt. eigenvalues -- 1.38339 1.39234 1.40307 1.40849 1.41971 Alpha virt. eigenvalues -- 1.43086 1.43269 1.44108 1.45487 1.47031 Alpha virt. eigenvalues -- 1.47229 1.48398 1.49127 1.50202 1.50711 Alpha virt. eigenvalues -- 1.51127 1.51879 1.52241 1.53897 1.54260 Alpha virt. eigenvalues -- 1.55228 1.56899 1.59440 1.60659 1.63027 Alpha virt. eigenvalues -- 1.63661 1.66315 1.66467 1.68451 1.69498 Alpha virt. eigenvalues -- 1.70570 1.73488 1.74757 1.75172 1.75952 Alpha virt. eigenvalues -- 1.76730 1.77156 1.77707 1.79062 1.79736 Alpha virt. eigenvalues -- 1.80198 1.80739 1.81731 1.81841 1.83081 Alpha virt. eigenvalues -- 1.83123 1.84171 1.85214 1.85950 1.86875 Alpha virt. eigenvalues -- 1.87240 1.88225 1.88768 1.89696 1.90503 Alpha virt. eigenvalues -- 1.91547 1.92244 1.92580 1.93176 1.93556 Alpha virt. eigenvalues -- 1.93933 1.94173 1.94705 1.95336 1.96249 Alpha virt. eigenvalues -- 1.96442 1.96969 1.97279 1.97953 1.98606 Alpha virt. eigenvalues -- 2.00372 2.00729 2.02539 2.03057 2.04848 Alpha virt. eigenvalues -- 2.05190 2.06253 2.06578 2.07268 2.08029 Alpha virt. eigenvalues -- 2.09501 2.09824 2.10656 2.11332 2.11524 Alpha virt. eigenvalues -- 2.11953 2.13603 2.14604 2.15272 2.16178 Alpha virt. eigenvalues -- 2.16880 2.18399 2.20888 2.22560 2.22787 Alpha virt. 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-0.000012 0.000634 0.000034 -0.000029 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000030 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005275 -0.008416 0.005471 -0.001979 0.000062 0.007802 27 C 0.000217 -0.000148 -0.000089 0.000502 0.000015 0.000084 28 C 0.002807 0.000007 0.000001 -0.000001 0.000001 -0.000090 29 C -0.027361 -0.000013 -0.000000 -0.000001 -0.000000 -0.000012 30 C 0.368422 0.000202 0.000000 0.000004 -0.000000 -0.000039 31 C -0.029946 0.000090 0.000128 0.000059 0.000072 0.001206 32 H -0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000015 0.000845 -0.000093 -0.000000 0.000000 0.000000 34 H -0.000000 0.000046 0.002367 0.000129 -0.000050 -0.000035 35 H 0.000003 0.000818 0.000167 0.004759 -0.003259 -0.003373 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 0.000065 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000059 0.000003 -0.000011 42 H -0.004879 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510238 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.519021 -0.020108 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020108 0.513752 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.543255 -0.026576 -0.025159 47 H -0.000000 -0.000001 -0.000003 -0.026576 0.545240 -0.025656 48 H -0.000001 -0.000006 -0.000003 -0.025159 -0.025656 0.541351 Mulliken charges: 1 1 S 0.346349 2 F -0.299621 3 F -0.304257 4 O -0.595405 5 N -0.285341 6 N -0.292268 7 N -0.523555 8 N -0.535409 9 N -0.539359 10 C 0.182322 11 C 0.271646 12 C -0.110966 13 C 0.237680 14 C -0.174425 15 C -0.377853 16 C 0.063176 17 C -0.396515 18 C 0.270167 19 C 0.283474 20 C 0.061756 21 C -0.155581 22 C -0.115410 23 C 0.038529 24 C -0.111624 25 C -0.145742 26 C -0.043198 27 C -0.187689 28 C 0.355040 29 C -0.186828 30 C -0.183127 31 C 0.331641 32 H 0.163150 33 H 0.188890 34 H 0.355373 35 H 0.172437 36 H 0.210343 37 H 0.164018 38 H 0.175775 39 H 0.175099 40 H 0.169307 41 H 0.176270 42 H 0.172550 43 H 0.175310 44 H 0.182146 45 H 0.183196 46 H 0.153055 47 H 0.152117 48 H 0.153357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346349 2 F -0.299621 3 F -0.304257 4 O -0.240033 5 N -0.285341 6 N -0.292268 7 N -0.523555 8 N -0.535409 9 N -0.539359 10 C 0.345472 11 C 0.460536 12 C 0.254375 13 C 0.237680 14 C -0.001988 15 C 0.080677 16 C 0.063176 17 C -0.186173 18 C 0.270167 19 C 0.283474 20 C 0.061756 21 C 0.008437 22 C 0.060365 23 C 0.038529 24 C 0.063476 25 C 0.023565 26 C -0.043198 27 C -0.011419 28 C 0.355040 29 C -0.014278 30 C -0.007818 31 C 0.331641 Electronic spatial extent (au): = 99945.8910 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4723 Y= 0.6951 Z= -3.0283 Tot= 11.8856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1448 YY= -193.7318 ZZ= -227.8752 XY= -94.0266 XZ= -86.7914 YZ= -6.1358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4391 YY= 12.8522 ZZ= -21.2912 XY= -94.0266 XZ= -86.7914 YZ= -6.1358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.0169 YYY= -5052.7036 ZZZ= -3825.2915 XYY= -976.3661 XXY= -1651.4296 XXZ= -1194.1926 XZZ= -962.1397 YZZ= -1521.5160 YYZ= -1190.6912 XYZ= -545.9063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4023.8128 YYYY= -92780.3824 ZZZZ= -57722.9887 XXXY= -2138.9001 XXXZ= -2748.6732 YYYX= -11432.1091 YYYZ= -26960.6175 ZZZX= -11947.3846 ZZZY= -23408.3193 XXYY= -15871.9301 XXZZ= -10706.6311 YYZZ= -21315.7694 XXYZ= -8313.6316 YYXZ= -4870.2029 ZZXY= -5218.0740 N-N= 3.119160834964D+03 E-N=-1.043826362472D+04 KE= 1.781230953938D+03 Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jan 5 20:15:46 2024. Job cpu time: 1 days 18 hours 57 minutes 24.7 seconds. Elapsed time: 0 days 10 hours 45 minutes 38.9 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1